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 23:42:43
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 0.758 0.475 0.700- 6 1.99 8 2.39 5 3.01 5 3.27
2 0.978 0.866 0.072- 14 1.50 11 2.47 10 2.52 4 3.34
3 0.075 0.848 0.465- 16 1.18 12 1.35 19 1.83 22 2.07
4 0.948 0.749 0.893- 20 0.32 17 0.39 13 2.13 18 2.28 5 3.08 2 3.34
5 0.161 0.940 0.742- 21 1.38 8 1.73 15 2.14 1 3.01 4 3.08 1 3.27
6 0.858 0.365 0.599- 7 1.09 22 1.96 1 1.99 12 2.36 15 2.51
7 0.740 0.353 0.548- 6 1.09
8 0.234 0.639 0.692- 15 1.54 5 1.73 1 2.39
9 0.027 0.425 0.374- 16 1.74
10 0.649 0.509 0.016- 2 2.52
11 0.545 0.052 0.014- 2 2.47
12 0.964 0.772 0.530- 3 1.35 6 2.36
13 0.249 0.990 0.952- 4 2.13
14 0.172 0.015 0.124- 2 1.50
15 0.103 0.818 0.631- 8 1.54 5 2.14 6 2.51
16 0.990 0.764 0.409- 3 1.18 19 1.20 9 1.74
17 0.995 0.793 0.879- 4 0.39 20 0.55
18 0.612 0.053 0.851- 4 2.28
19 0.186 0.819 0.370- 16 1.20 3 1.83
20 0.982 0.692 0.894- 4 0.32 17 0.55
21 0.277 0.111 0.795- 5 1.38
22 0.032 0.007 0.570- 6 1.96 3 2.07
-----------------------------------------------------------------------------
| |
| 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)
0.757992270 0.474885980 0.700368680
0.977776200 0.866241980 0.071854630
0.074515070 0.848218250 0.465107970
0.948222610 0.749324330 0.892846290
0.160959870 0.939655910 0.742339350
0.858236920 0.364991980 0.598969900
0.739666830 0.352703790 0.548037460
0.233643070 0.639121290 0.692356670
0.027219580 0.424747810 0.373594080
0.649336050 0.508972960 0.016277560
0.544870450 0.051676330 0.013736330
0.963766550 0.772091570 0.529843760
0.248563910 0.990325210 0.952423020
0.171947200 0.014896290 0.123819130
0.103384210 0.817607780 0.631013290
0.989603650 0.764322120 0.408959640
0.994688680 0.792711400 0.879464250
0.612493320 0.052940090 0.851218120
0.186291260 0.818752840 0.369945780
0.981713240 0.691865490 0.894441400
0.276739790 0.111463380 0.794767420
0.031742930 0.006822270 0.569557930
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)
0.75799227 0.47488598 0.70036868
0.97777620 0.86624198 0.07185463
0.07451507 0.84821825 0.46510797
0.94822261 0.74932433 0.89284629
0.16095987 0.93965591 0.74233935
0.85823692 0.36499198 0.59896990
0.73966683 0.35270379 0.54803746
0.23364307 0.63912129 0.69235667
0.02721958 0.42474781 0.37359408
0.64933605 0.50897296 0.01627756
0.54487045 0.05167633 0.01373633
0.96376655 0.77209157 0.52984376
0.24856391 0.99032521 0.95242302
0.17194720 0.01489629 0.12381913
0.10338421 0.81760778 0.63101329
0.98960365 0.76432212 0.40895964
0.99468868 0.79271140 0.87946425
0.61249332 0.05294009 0.85121812
0.18629126 0.81875284 0.36994578
0.98171324 0.69186549 0.89444140
0.27673979 0.11146338 0.79476742
0.03174293 0.00682227 0.56955793
position of ions in cartesian coordinates (Angst):
3.59081404 2.24966311 12.86770567
4.63198986 4.10362214 1.32016787
0.35299801 4.01823887 8.54531711
4.49198652 3.54975167 16.40405060
0.76251036 4.45140375 13.63882272
4.06570001 1.72906556 11.00473022
3.50400148 1.67085308 10.06896072
1.10683031 3.02769011 12.72050293
0.12894650 2.01214506 6.86395437
3.07608019 2.41114233 0.29906370
2.58119844 0.24480473 0.25237429
4.56562236 3.65760623 9.73469224
1.17751435 4.69143791 17.49863956
0.81456031 0.07056775 2.27489916
0.48975892 3.87322881 11.59345573
4.68801968 3.62080025 7.51371732
4.71210884 3.75528793 16.15818559
2.90154623 0.25079150 15.63922623
0.88251200 3.87865327 6.79692503
4.65064068 3.27755363 16.43335718
1.31099110 0.52803213 14.60207106
0.15037483 0.03231894 10.46435115
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 1358
Maximum index for augmentation-charges 931 (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 : 1434
total energy-change (2. order) : 0.5806752E+04 (-0.7987184E+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 = 5576.41336549
-Hartree energ DENC = -17359.11097140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.52365680
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00717906
eigenvalues EBANDS = -707.33595865
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5806.75236859 eV
energy without entropy = 5806.74518953 energy(sigma->0) = 5806.74997557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2112425E+04 (-0.2027475E+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 = 5576.41336549
-Hartree energ DENC = -17359.11097140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.52365680
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02057943
eigenvalues EBANDS = -2819.73317029
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3694.32739846 eV
energy without entropy = 3694.34797789 energy(sigma->0) = 3694.33425827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4619313E+03 (-0.4454337E+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 = 5576.41336549
-Hartree energ DENC = -17359.11097140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.52365680
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00135832
eigenvalues EBANDS = -3281.68369770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3232.39609216 eV
energy without entropy = 3232.39745048 energy(sigma->0) = 3232.39654493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4747172E+02 (-0.4540699E+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 = 5576.41336549
-Hartree energ DENC = -17359.11097140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.52365680
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01166934
eigenvalues EBANDS = -3329.16844331
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3184.92437421 eV
energy without entropy = 3184.91270487 energy(sigma->0) = 3184.92048443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.2754662E+01 (-0.2711548E+01)
number of electron 169.9999899 magnetization
augmentation part 56.6562742 magnetization
Broyden mixing:
rms(total) = 0.37873E+03 rms(broyden)= 0.37873E+03
rms(prec ) = 0.37874E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17359.11097140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.52365680
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01649764
eigenvalues EBANDS = -3331.89493785
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3182.16971270 eV
energy without entropy = 3182.18621033 energy(sigma->0) = 3182.17521191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.7344104E+02 (-0.2510127E+02)
number of electron 170.0000019 magnetization
augmentation part 51.7643850 magnetization
Broyden mixing:
rms(total) = 0.20349E+03 rms(broyden)= 0.20349E+03
rms(prec ) = 0.20355E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1434
2.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17719.93137475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.38662309
PAW double counting = 10680248.23687152-10680564.46719065
entropy T*S EENTRO = -0.06955319
eigenvalues EBANDS = -2852.79849013
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3255.61074847 eV
energy without entropy = 3255.68030166 energy(sigma->0) = 3255.63393287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7495608E+03 (-0.6334178E+03)
number of electron 169.9999987 magnetization
augmentation part 51.8960372 magnetization
Broyden mixing:
rms(total) = 0.34156E+02 rms(broyden)= 0.34153E+02
rms(prec ) = 0.38578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
0.9735 1.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -18524.67026139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.77604023
PAW double counting = 48505197.72382440-48505662.10012881
entropy T*S EENTRO = 0.00255794
eigenvalues EBANDS = -2640.93597575
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2506.04991919 eV
energy without entropy = 2506.04736125 energy(sigma->0) = 2506.04906654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.8422429E+03 (-0.7238483E+03)
number of electron 169.9999928 magnetization
augmentation part 54.2456405 magnetization
Broyden mixing:
rms(total) = 0.17820E+02 rms(broyden)= 0.17819E+02
rms(prec ) = 0.18391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.1423 1.4951 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17242.79375036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.46415679
PAW double counting = 44220161.78409883-44220591.24765275
entropy T*S EENTRO = -0.01411627
eigenvalues EBANDS = -3106.15380814
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3348.29279068 eV
energy without entropy = 3348.30690695 energy(sigma->0) = 3348.29749611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1834308E+03 (-0.2847682E+03)
number of electron 169.9999965 magnetization
augmentation part 53.4124041 magnetization
Broyden mixing:
rms(total) = 0.10343E+02 rms(broyden)= 0.10338E+02
rms(prec ) = 0.12078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.3821 1.6551 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17174.12569311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.70609405
PAW double counting = 46036811.88063523-46037241.24267811
entropy T*S EENTRO = 0.03751072
eigenvalues EBANDS = -3358.64773370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3164.86199766 eV
energy without entropy = 3164.82448694 energy(sigma->0) = 3164.84949409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.6101676E+02 (-0.7580813E+02)
number of electron 169.9999987 magnetization
augmentation part 53.5994673 magnetization
Broyden mixing:
rms(total) = 0.21354E+02 rms(broyden)= 0.21353E+02
rms(prec ) = 0.22164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.5094 1.5125 0.5405 0.5405 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17346.55407476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.95162143
PAW double counting = 46702612.49051075-46703060.08153633
entropy T*S EENTRO = -0.01770982
eigenvalues EBANDS = -3108.16391657
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3225.87875728 eV
energy without entropy = 3225.89646711 energy(sigma->0) = 3225.88466056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6875444E+02 (-0.2593741E+02)
number of electron 169.9999959 magnetization
augmentation part 54.4371592 magnetization
Broyden mixing:
rms(total) = 0.39522E+01 rms(broyden)= 0.39469E+01
rms(prec ) = 0.41829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.4588 1.3760 0.5767 0.5767 0.5387 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17358.01634853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.45410586
PAW double counting = 48285789.95020197-48286239.39100521
entropy T*S EENTRO = -0.01201754
eigenvalues EBANDS = -3027.60559721
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3294.63320193 eV
energy without entropy = 3294.64521947 energy(sigma->0) = 3294.63720777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2590687E+01 (-0.7778179E+01)
number of electron 169.9999941 magnetization
augmentation part 53.7178174 magnetization
Broyden mixing:
rms(total) = 0.32557E+01 rms(broyden)= 0.32528E+01
rms(prec ) = 0.37422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
2.4402 1.2162 0.6620 0.6620 0.5341 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17451.53040124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.67044881
PAW double counting = 48325527.05755516-48325973.78256188
entropy T*S EENTRO = 0.00024639
eigenvalues EBANDS = -2938.44526140
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3297.22388843 eV
energy without entropy = 3297.22364204 energy(sigma->0) = 3297.22380630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.5810179E+01 (-0.2602133E+01)
number of electron 169.9999960 magnetization
augmentation part 53.2785228 magnetization
Broyden mixing:
rms(total) = 0.24655E+01 rms(broyden)= 0.24622E+01
rms(prec ) = 0.25874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
2.4497 1.3496 0.7696 0.7696 0.5066 0.5066 0.3462 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17518.95710025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.24682087
PAW double counting = 48589661.60784377-48590108.77678388
entropy T*S EENTRO = 0.01171320
eigenvalues EBANDS = -2867.35228923
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3303.03406707 eV
energy without entropy = 3303.02235387 energy(sigma->0) = 3303.03016267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.6600223E+00 (-0.4706110E+00)
number of electron 169.9999976 magnetization
augmentation part 52.9626630 magnetization
Broyden mixing:
rms(total) = 0.17949E+01 rms(broyden)= 0.17937E+01
rms(prec ) = 0.19632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.4742 1.5565 1.1202 1.1202 0.5345 0.5345 0.4328 0.2616 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17556.57025841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.38560354
PAW double counting = 48475330.94237794-48475778.58410234
entropy T*S EENTRO = -0.01012373
eigenvalues EBANDS = -2829.72327027
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3303.69408932 eV
energy without entropy = 3303.70421305 energy(sigma->0) = 3303.69746390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2903028E+01 (-0.9363011E+00)
number of electron 169.9999963 magnetization
augmentation part 53.3085173 magnetization
Broyden mixing:
rms(total) = 0.29413E+01 rms(broyden)= 0.29378E+01
rms(prec ) = 0.36137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.4751 1.6302 1.2840 1.2840 0.5347 0.5347 0.4675 0.2802 0.2802 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17554.29569611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.31534424
PAW double counting = 48446681.69329670-48447132.22563748
entropy T*S EENTRO = 0.00937692
eigenvalues EBANDS = -2830.95948507
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3300.79106178 eV
energy without entropy = 3300.78168485 energy(sigma->0) = 3300.78793614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.3388949E+01 (-0.1021167E+01)
number of electron 169.9999967 magnetization
augmentation part 53.2929611 magnetization
Broyden mixing:
rms(total) = 0.16298E+01 rms(broyden)= 0.16272E+01
rms(prec ) = 0.17773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
2.4750 1.6770 1.4566 1.4566 0.5519 0.5519 0.5149 0.3031 0.3031 0.2390
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17593.72667861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.33780504
PAW double counting = 48406642.55432419-48407092.93354834
entropy T*S EENTRO = -0.02007219
eigenvalues EBANDS = -2789.28568160
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3304.18001107 eV
energy without entropy = 3304.20008326 energy(sigma->0) = 3304.18670180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) : 0.1513174E+01 (-0.1432354E+00)
number of electron 169.9999969 magnetization
augmentation part 53.1129636 magnetization
Broyden mixing:
rms(total) = 0.10834E+01 rms(broyden)= 0.10831E+01
rms(prec ) = 0.12006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.3757 1.7424 1.7424 1.0494 1.0494 0.5109 0.5109 0.5205 0.5205 0.2878
0.2878 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17646.38000917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.00383486
PAW double counting = 48424846.99899309-48425296.84377634
entropy T*S EENTRO = -0.00594340
eigenvalues EBANDS = -2737.33377625
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3305.69318538 eV
energy without entropy = 3305.69912878 energy(sigma->0) = 3305.69516651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.7689153E+00 (-0.2115255E+00)
number of electron 169.9999974 magnetization
augmentation part 52.8193458 magnetization
Broyden mixing:
rms(total) = 0.58799E+00 rms(broyden)= 0.58739E+00
rms(prec ) = 0.65396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
2.4808 1.6496 1.6496 1.2900 0.7762 0.7762 0.5593 0.5593 0.5210 0.3847
0.2924 0.2924 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17705.01198801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.05337951
PAW double counting = 48486375.93014132-48486824.83625777
entropy T*S EENTRO = 0.01817399
eigenvalues EBANDS = -2680.94521094
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.46210069 eV
energy without entropy = 3306.44392670 energy(sigma->0) = 3306.45604269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1705711E-01 (-0.3262014E-01)
number of electron 169.9999975 magnetization
augmentation part 52.7888558 magnetization
Broyden mixing:
rms(total) = 0.65918E+00 rms(broyden)= 0.65912E+00
rms(prec ) = 0.72286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
2.4840 1.7464 1.7464 1.4655 0.9085 0.9085 0.5695 0.5695 0.5644 0.4484
0.4484 0.2881 0.2881 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17704.58872860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.91681774
PAW double counting = 48508525.37883206-48508974.27694581
entropy T*S EENTRO = 0.01058063
eigenvalues EBANDS = -2681.24937503
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.44504357 eV
energy without entropy = 3306.43446295 energy(sigma->0) = 3306.44151670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5034970E-01 (-0.1239407E-01)
number of electron 169.9999974 magnetization
augmentation part 52.8205926 magnetization
Broyden mixing:
rms(total) = 0.41349E+00 rms(broyden)= 0.41320E+00
rms(prec ) = 0.46237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
2.5151 1.8351 1.8351 1.4746 1.4746 0.8801 0.8801 0.5523 0.5523 0.4417
0.4417 0.3871 0.2886 0.2886 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17708.88947823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.88477868
PAW double counting = 48483568.45461631-48484017.18564482
entropy T*S EENTRO = 0.02847480
eigenvalues EBANDS = -2677.05121605
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.49539328 eV
energy without entropy = 3306.46691848 energy(sigma->0) = 3306.48590168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.6911147E-01 (-0.1467270E-01)
number of electron 169.9999977 magnetization
augmentation part 52.7298093 magnetization
Broyden mixing:
rms(total) = 0.29282E+00 rms(broyden)= 0.29265E+00
rms(prec ) = 0.31157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
2.3138 2.3138 1.7209 1.7209 1.1165 1.1165 0.7343 0.7343 0.5414 0.5414
0.4320 0.4213 0.4213 0.2882 0.2882 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17729.22963692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.42089671
PAW double counting = 48460220.30116206-48460668.60787312
entropy T*S EENTRO = 0.02237273
eigenvalues EBANDS = -2657.59627930
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.56450475 eV
energy without entropy = 3306.54213202 energy(sigma->0) = 3306.55704717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.7079832E-02 (-0.5654472E-02)
number of electron 169.9999976 magnetization
augmentation part 52.7441827 magnetization
Broyden mixing:
rms(total) = 0.14659E+00 rms(broyden)= 0.14642E+00
rms(prec ) = 0.15883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
2.2184 2.2184 1.9198 1.9198 1.1197 1.1197 0.7798 0.7798 0.5450 0.5450
0.4903 0.4501 0.4501 0.2883 0.2883 0.2103 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17731.41319970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.37586637
PAW double counting = 48424417.93933447-48424866.10745186
entropy T*S EENTRO = 0.03229706
eigenvalues EBANDS = -2655.50912433
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.57158458 eV
energy without entropy = 3306.53928752 energy(sigma->0) = 3306.56081890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1349300E-03 (-0.1418162E-02)
number of electron 169.9999976 magnetization
augmentation part 52.7518213 magnetization
Broyden mixing:
rms(total) = 0.79891E-01 rms(broyden)= 0.79804E-01
rms(prec ) = 0.92631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
2.2639 2.2639 2.0385 2.0385 1.2079 1.2079 0.8955 0.8955 0.5464 0.5464
0.5552 0.4589 0.4589 0.2103 0.2884 0.2884 0.3740 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17731.30854408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.33878454
PAW double counting = 48411833.40421069-48412281.53167793
entropy T*S EENTRO = 0.03193357
eigenvalues EBANDS = -2655.61711971
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.57144965 eV
energy without entropy = 3306.53951609 energy(sigma->0) = 3306.56080513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1633264E-02 (-0.1557749E-02)
number of electron 169.9999977 magnetization
augmentation part 52.7335698 magnetization
Broyden mixing:
rms(total) = 0.81168E-01 rms(broyden)= 0.81070E-01
rms(prec ) = 0.97771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
2.5171 2.5171 1.8931 1.8931 1.3827 1.3827 0.9385 0.9385 0.5603 0.5603
0.5219 0.5219 0.4591 0.4591 0.2103 0.2883 0.2883 0.3722 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 5576.41336549
-Hartree energ DENC = -17734.00741048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.40415269
PAW double counting = 48404831.67781228-48405279.73395911
entropy T*S EENTRO = 0.03023476
eigenvalues EBANDS = -2653.05487633
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3306.56981639 eV
energy without entropy = 3306.53958163 energy(sigma->0) = 3306.55973814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------