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 2023.05.13 23:52:12
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 0.348 0.957 0.790- 13 1.98 17 2.36 10 2.47 3 2.98 4 3.26
2 0.663 0.285 0.409- 6 3.09
3 0.657 0.973 0.931- 15 1.65 5 2.13 9 2.30 19 2.39 19 2.41 18 2.52 1 2.98
4 0.450 0.824 0.618- 20 1.89 10 1.94 14 2.22 1 3.26
5 0.949 0.314 0.923- 19 1.40 13 1.57 15 2.00 3 2.13 9 2.33
6 0.584 0.359 0.243- 8 1.94 11 2.03 7 2.40 16 2.46 2 3.09
7 0.924 0.733 0.234- 8 0.64 22 1.07 6 2.40
8 0.913 0.602 0.243- 7 0.64 6 1.94
9 0.341 0.240 0.997- 18 1.51 3 2.30 5 2.33
10 0.494 0.169 0.673- 4 1.94 1 2.47
11 0.535 0.750 0.200- 6 2.03
12 0.818 0.392 0.568- 14 1.61
13 0.102 0.182 0.855- 5 1.57 1 1.98
14 0.134 0.505 0.583- 12 1.61 4 2.22
15 0.885 0.720 0.948- 19 1.57 3 1.65 5 2.00
16 0.831 0.512 0.132- 6 2.46
17 0.940 0.947 0.716- 1 2.36
18 0.233 0.948 0.014- 9 1.51 3 2.52
19 0.704 0.475 0.914- 5 1.40 15 1.57 3 2.39 3 2.41
20 0.438 0.186 0.574- 4 1.89
21 0.169 0.050 0.155-
22 0.918 0.928 0.205- 7 1.07
-----------------------------------------------------------------------------
| |
| 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)
0.348392900 0.957454220 0.789934810
0.662653700 0.285064840 0.409065350
0.656762380 0.973128590 0.931271230
0.450224920 0.823960150 0.617663980
0.949246750 0.314141440 0.922739760
0.583717470 0.359320680 0.243280390
0.923605720 0.733065390 0.234235360
0.913024500 0.602038720 0.242785600
0.340568100 0.240237140 0.996904110
0.493974970 0.169429430 0.672980890
0.535275520 0.750173250 0.199832570
0.818258180 0.392169000 0.567839230
0.102449630 0.181746500 0.855060710
0.134449270 0.504643810 0.582553160
0.885388800 0.719686430 0.948109490
0.830938900 0.511843420 0.132480640
0.939530880 0.946701190 0.716378210
0.233121480 0.947593160 0.014099150
0.704405730 0.475256350 0.913622280
0.438236450 0.185786220 0.574112690
0.169462050 0.049504840 0.154870570
0.918254920 0.927945470 0.205230060
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)
0.34839290 0.95745422 0.78993481
0.66265370 0.28506484 0.40906535
0.65676238 0.97312859 0.93127123
0.45022492 0.82396015 0.61766398
0.94924675 0.31414144 0.92273976
0.58371747 0.35932068 0.24328039
0.92360572 0.73306539 0.23423536
0.91302450 0.60203872 0.24278560
0.34056810 0.24023714 0.99690411
0.49397497 0.16942943 0.67298089
0.53527552 0.75017325 0.19983257
0.81825818 0.39216900 0.56783923
0.10244963 0.18174650 0.85506071
0.13444927 0.50464381 0.58255316
0.88538880 0.71968643 0.94810949
0.83093890 0.51184342 0.13248064
0.93953088 0.94670119 0.71637821
0.23312148 0.94759316 0.01409915
0.70440573 0.47525635 0.91362228
0.43823645 0.18578622 0.57411269
0.16946205 0.04950484 0.15487057
0.91825492 0.92794547 0.20523006
position of ions in cartesian coordinates (Angst):
1.65043123 4.53571915 14.51328268
3.13916949 1.35042911 7.51565950
3.11126072 4.60997288 17.11002280
2.13283701 3.90332170 11.34819207
4.49683815 1.48817282 16.95327615
2.76522726 1.70219908 4.46973222
4.37536967 3.47272868 4.30355005
4.32524357 2.85201997 4.46064156
1.61336304 1.13806820 18.31587996
2.34009281 0.80263296 12.36451638
2.53574466 3.55377323 3.67147585
3.87630993 1.85781044 10.43277389
0.48533156 0.86098224 15.70982521
0.63692249 2.39063398 10.70310940
4.19432580 3.40934893 17.41938811
3.93638192 2.42474048 2.43403500
4.45081145 4.48477915 13.16184492
1.10435939 4.48900465 0.25904030
3.33696013 2.25141765 16.78576288
2.07604439 0.88011949 10.54803467
0.80278749 0.23451779 2.84539981
4.35002148 4.39592824 3.77064264
--------------------------------------------------------------------------------------------------------
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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. 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 1356
Maximum index for augmentation-charges 928 (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 : 1188
total energy-change (2. order) : 0.2296350E+04 (-0.7038866E+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 = -5628.55660657
-Hartree energ DENC = -10521.31231497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75914302
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00084849
eigenvalues EBANDS = 187.20599813
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2296.35046839 eV
energy without entropy = 2296.35131688 energy(sigma->0) = 2296.35075122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1871736E+04 (-0.1799627E+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 = -5628.55660657
-Hartree energ DENC = -10521.31231497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75914302
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01148933
eigenvalues EBANDS = -1684.51926287
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.61456656 eV
energy without entropy = 424.62605589 energy(sigma->0) = 424.61839634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4117713E+03 (-0.3914983E+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 = -5628.55660657
-Hartree energ DENC = -10521.31231497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75914302
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00182225
eigenvalues EBANDS = -2096.30026126
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.84323524 eV
energy without entropy = 12.84505750 energy(sigma->0) = 12.84384266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3754987E+02 (-0.3605540E+02)
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 = -5628.55660657
-Hartree energ DENC = -10521.31231497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75914302
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03597786
eigenvalues EBANDS = -2133.81597510
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.70663420 eV
energy without entropy = -24.67065634 energy(sigma->0) = -24.69464158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1652353E+01 (-0.1634321E+01)
number of electron 170.0000113 magnetization
augmentation part 55.7402932 magnetization
Broyden mixing:
rms(total) = 0.37190E+01 rms(broyden)= 0.37089E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10521.31231497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75914302
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03351650
eigenvalues EBANDS = -2135.47078981
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.35898755 eV
energy without entropy = -26.32547105 energy(sigma->0) = -26.34781539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1231575E+02 (-0.2595691E+02)
number of electron 170.0000075 magnetization
augmentation part 51.3928275 magnetization
Broyden mixing:
rms(total) = 0.44762E+01 rms(broyden)= 0.44685E+01
rms(prec ) = 0.71639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4391
0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10805.23886279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.09445058
PAW double counting = 17193.18055192 -17443.92250408
entropy T*S EENTRO = 0.02556707
eigenvalues EBANDS = -1876.09782749
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.67473428 eV
energy without entropy = -38.70030135 energy(sigma->0) = -38.68325664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2213037E+02 (-0.1483321E+02)
number of electron 170.0000099 magnetization
augmentation part 51.9004891 magnetization
Broyden mixing:
rms(total) = 0.33964E+01 rms(broyden)= 0.33903E+01
rms(prec ) = 0.50866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
0.5336 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10698.62103916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.31761306
PAW double counting = 17883.23129870 -18140.36624984
entropy T*S EENTRO = 0.00711413
eigenvalues EBANDS = -1951.39699638
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.54436897 eV
energy without entropy = -16.55148310 energy(sigma->0) = -16.54674035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1649454E+02 (-0.6661652E+01)
number of electron 170.0000086 magnetization
augmentation part 52.7848384 magnetization
Broyden mixing:
rms(total) = 0.19964E+01 rms(broyden)= 0.19906E+01
rms(prec ) = 0.26815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
0.7335 0.3455 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10660.47846774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.50100488
PAW double counting = 18585.62308411 -18848.68754539
entropy T*S EENTRO = -0.00690751
eigenvalues EBANDS = -1965.28488768
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.04982881 eV
energy without entropy = -0.04292130 energy(sigma->0) = -0.04752631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.4832742E+01 (-0.3421091E+01)
number of electron 170.0000109 magnetization
augmentation part 52.9657843 magnetization
Broyden mixing:
rms(total) = 0.14498E+01 rms(broyden)= 0.14450E+01
rms(prec ) = 0.21076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4699
0.9821 0.3541 0.3541 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10669.26164140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.16631910
PAW double counting = 19405.38042155 -19673.35291909
entropy T*S EENTRO = 0.02586209
eigenvalues EBANDS = -1946.45901973
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.78291303 eV
energy without entropy = 4.75705094 energy(sigma->0) = 4.77429234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1532510E+01 (-0.2289292E+01)
number of electron 170.0000079 magnetization
augmentation part 52.6083531 magnetization
Broyden mixing:
rms(total) = 0.12355E+01 rms(broyden)= 0.12289E+01
rms(prec ) = 0.13894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5443
1.3957 0.6212 0.2661 0.2661 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10655.85041060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.40312978
PAW double counting = 20018.58981752 -20289.04847814
entropy T*S EENTRO = 0.00799144
eigenvalues EBANDS = -1956.07051763
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.31542288 eV
energy without entropy = 6.30743145 energy(sigma->0) = 6.31275907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.7024282E+00 (-0.4185111E+00)
number of electron 170.0000091 magnetization
augmentation part 52.5480586 magnetization
Broyden mixing:
rms(total) = 0.10964E+01 rms(broyden)= 0.10938E+01
rms(prec ) = 0.15269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
1.6141 0.6732 0.3658 0.3658 0.1886 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10662.11218386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.39284989
PAW double counting = 21019.34678725 -21294.66776536
entropy T*S EENTRO = -0.04981947
eigenvalues EBANDS = -1944.17590791
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.01785106 eV
energy without entropy = 7.06767053 energy(sigma->0) = 7.03445755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2939774E+00 (-0.7496055E+00)
number of electron 170.0000081 magnetization
augmentation part 52.7013016 magnetization
Broyden mixing:
rms(total) = 0.69681E+00 rms(broyden)= 0.69404E+00
rms(prec ) = 0.79714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.9979 0.8597 0.5434 0.3246 0.3246 0.1921 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10652.64546145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.06957388
PAW double counting = 21472.18569168 -21750.24363033
entropy T*S EENTRO = 0.00277191
eigenvalues EBANDS = -1950.34100773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.31182847 eV
energy without entropy = 7.30905657 energy(sigma->0) = 7.31090450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4117558E+00 (-0.1469063E+00)
number of electron 170.0000086 magnetization
augmentation part 52.7714161 magnetization
Broyden mixing:
rms(total) = 0.41774E+00 rms(broyden)= 0.41611E+00
rms(prec ) = 0.56385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.2262 0.8517 0.8517 0.3366 0.3366 0.2920 0.1873 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10642.60206294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.08218580
PAW double counting = 21974.98309236 -22255.52599954
entropy T*S EENTRO = -0.01529260
eigenvalues EBANDS = -1957.48222930
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.72358429 eV
energy without entropy = 7.73887690 energy(sigma->0) = 7.72868183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1027094E+00 (-0.6292144E-01)
number of electron 170.0000086 magnetization
augmentation part 52.6898330 magnetization
Broyden mixing:
rms(total) = 0.33379E+00 rms(broyden)= 0.33305E+00
rms(prec ) = 0.44906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.2963 0.9063 0.9063 0.3530 0.3530 0.4010 0.3226 0.1919 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10648.36350807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.15308659
PAW double counting = 22218.28130229 -22499.99733662
entropy T*S EENTRO = 0.01229524
eigenvalues EBANDS = -1950.54343625
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.82629369 eV
energy without entropy = 7.81399845 energy(sigma->0) = 7.82219527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6593470E-01 (-0.1820878E-01)
number of electron 170.0000086 magnetization
augmentation part 52.6471900 magnetization
Broyden mixing:
rms(total) = 0.15284E+00 rms(broyden)= 0.15221E+00
rms(prec ) = 0.18575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.2817 1.4664 0.7793 0.7793 0.3399 0.3399 0.4112 0.1901 0.2046 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10647.53434669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.20763296
PAW double counting = 22271.99245316 -22553.88540097
entropy T*S EENTRO = 0.00390069
eigenvalues EBANDS = -1951.17590127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.89222839 eV
energy without entropy = 7.88832770 energy(sigma->0) = 7.89092816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8589303E-02 (-0.3828818E-02)
number of electron 170.0000087 magnetization
augmentation part 52.6550690 magnetization
Broyden mixing:
rms(total) = 0.79680E-01 rms(broyden)= 0.79339E-01
rms(prec ) = 0.10808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.1950 1.6675 0.8074 0.8074 0.7637 0.3407 0.3407 0.1903 0.2041 0.3383
0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10645.21136335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09874865
PAW double counting = 22272.71840491 -22554.83293703
entropy T*S EENTRO = -0.00068689
eigenvalues EBANDS = -1953.15523911
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90081769 eV
energy without entropy = 7.90150458 energy(sigma->0) = 7.90104665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1994789E-02 (-0.2283524E-02)
number of electron 170.0000087 magnetization
augmentation part 52.6519083 magnetization
Broyden mixing:
rms(total) = 0.72625E-01 rms(broyden)= 0.72347E-01
rms(prec ) = 0.91857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
1.9985 1.9985 1.1142 0.8611 0.8611 0.3417 0.3417 0.4135 0.1903 0.2041
0.3105 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10644.65930787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.06876973
PAW double counting = 22262.38123208 -22544.57492808
entropy T*S EENTRO = -0.00183425
eigenvalues EBANDS = -1953.59899922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.89882290 eV
energy without entropy = 7.90065715 energy(sigma->0) = 7.89943432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2000734E-02 (-0.1977387E-02)
number of electron 170.0000087 magnetization
augmentation part 52.6516749 magnetization
Broyden mixing:
rms(total) = 0.51679E-01 rms(broyden)= 0.51336E-01
rms(prec ) = 0.72117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.0782 2.0782 1.3416 0.8463 0.8463 0.4684 0.3418 0.3418 0.1903 0.2041
0.3466 0.3019 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10644.14383985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.05151568
PAW double counting = 22251.23837469 -22533.49269717
entropy T*S EENTRO = -0.00439755
eigenvalues EBANDS = -1954.03202269
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90082363 eV
energy without entropy = 7.90522118 energy(sigma->0) = 7.90228948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1491926E-02 (-0.9431384E-03)
number of electron 170.0000086 magnetization
augmentation part 52.6526540 magnetization
Broyden mixing:
rms(total) = 0.26966E-01 rms(broyden)= 0.26677E-01
rms(prec ) = 0.32999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
2.1168 2.1168 1.5084 0.8549 0.8549 0.7905 0.3413 0.3413 0.4210 0.3204
0.3204 0.1903 0.2041 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10643.97919990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04363789
PAW double counting = 22248.07080137 -22530.36943617
entropy T*S EENTRO = -0.00358197
eigenvalues EBANDS = -1954.14379617
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90231556 eV
energy without entropy = 7.90589754 energy(sigma->0) = 7.90350955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.2173335E-03 (-0.2057674E-03)
number of electron 170.0000087 magnetization
augmentation part 52.6441166 magnetization
Broyden mixing:
rms(total) = 0.11426E-01 rms(broyden)= 0.11324E-01
rms(prec ) = 0.13064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7742
2.1247 2.1247 1.7778 1.0511 0.8283 0.8283 0.5441 0.3412 0.3412 0.3731
0.3286 0.3168 0.1903 0.2041 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10643.89427843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04812119
PAW double counting = 22245.92983974 -22528.25377005
entropy T*S EENTRO = -0.00299992
eigenvalues EBANDS = -1954.20827016
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90253289 eV
energy without entropy = 7.90553281 energy(sigma->0) = 7.90353287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5434279E-04 (-0.4327345E-04)
number of electron 170.0000087 magnetization
augmentation part 52.6442987 magnetization
Broyden mixing:
rms(total) = 0.48603E-02 rms(broyden)= 0.48369E-02
rms(prec ) = 0.63394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
2.3705 2.3705 1.4412 1.4412 0.8361 0.8361 0.6292 0.5271 0.3412 0.3412
0.3919 0.3190 0.3190 0.1903 0.2041 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10643.92129477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04654449
PAW double counting = 22244.06748909 -22526.42949805
entropy T*S EENTRO = -0.00354582
eigenvalues EBANDS = -1954.14110690
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90247855 eV
energy without entropy = 7.90602437 energy(sigma->0) = 7.90366049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.6637412E-04 (-0.1947893E-04)
number of electron 170.0000087 magnetization
augmentation part 52.6465708 magnetization
Broyden mixing:
rms(total) = 0.47937E-02 rms(broyden)= 0.47756E-02
rms(prec ) = 0.60431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
2.4061 2.4061 1.5594 1.5594 0.8364 0.8364 0.8229 0.5427 0.3412 0.3412
0.4081 0.3613 0.3190 0.3190 0.1903 0.2041 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5628.55660657
-Hartree energ DENC = -10643.72832994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04045537
PAW double counting = 22240.98651705 -22523.36904970
entropy T*S EENTRO = -0.00330417
eigenvalues EBANDS = -1954.30776696
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90241218 eV
energy without entropy = 7.90571635 energy(sigma->0) = 7.90351357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------