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 22:48:44
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 0.828 0.290 0.819- 17 2.47
2 0.502 0.468 0.655- 15 1.92 12 2.40
3 0.829 0.978 0.513- 13 0.91 10 1.37 9 1.70 4 1.88 16 2.14 7 2.32 11 2.35 18 2.50
12 2.53 4 3.14 5 3.38
4 0.997 0.337 0.513- 10 1.67 14 1.78 3 1.88 7 1.98 13 1.98 16 2.10 12 2.11 18 2.20
9 2.42 3 3.14
5 0.596 0.937 0.339- 21 1.23 11 1.67 8 1.84 18 2.46 6 2.80 3 3.38
6 0.977 0.656 0.248- 5 2.80
7 0.628 0.531 0.518- 16 1.60 4 1.98 3 2.32
8 0.242 0.064 0.365- 18 1.62 5 1.84
9 0.135 0.869 0.552- 22 0.70 10 1.70 3 1.70 12 1.72 4 2.42
10 0.889 0.110 0.577- 3 1.37 4 1.67 9 1.70
11 0.821 0.121 0.390- 18 0.85 5 1.67 13 1.70 16 1.73 3 2.35
12 0.360 0.153 0.560- 9 1.72 4 2.11 2 2.40 3 2.53
13 0.920 0.963 0.469- 3 0.91 11 1.70 4 1.98
14 0.238 0.548 0.463- 4 1.78
15 0.434 0.862 0.672- 17 1.61 2 1.92
16 0.622 0.306 0.453- 7 1.60 11 1.73 4 2.10 3 2.14
17 0.701 0.960 0.720- 15 1.61 1 2.47
18 0.967 0.222 0.397- 11 0.85 8 1.62 4 2.20 5 2.46 3 2.50
19 0.738 0.094 0.991- 20 1.35
20 0.548 0.066 0.045- 19 1.35
21 0.364 0.827 0.346- 5 1.23
22 0.266 0.885 0.534- 9 0.70
-----------------------------------------------------------------------------
| |
| 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)
0.827648480 0.289788240 0.818734360
0.501789060 0.468172350 0.654824550
0.829196420 0.977860710 0.512519510
0.997493230 0.337217030 0.513141100
0.595790510 0.937359930 0.338855990
0.977075900 0.655764810 0.248034320
0.628290890 0.531092660 0.517995940
0.242157120 0.064124240 0.364871470
0.135232420 0.868905140 0.551619330
0.889133850 0.109915150 0.576879080
0.821098160 0.121357290 0.389883500
0.359809150 0.152937390 0.559554550
0.919927560 0.963186610 0.469180490
0.237787430 0.548069290 0.462579840
0.433830600 0.861965150 0.671875140
0.621971160 0.306266450 0.452790570
0.700693550 0.960047270 0.719833240
0.966828610 0.222381710 0.397337750
0.738057640 0.094310470 0.990736610
0.547525770 0.066159420 0.044934560
0.363554330 0.826816770 0.346109900
0.266485910 0.884678620 0.534271340
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)
0.82764848 0.28978824 0.81873436
0.50178906 0.46817235 0.65482455
0.82919642 0.97786071 0.51251951
0.99749323 0.33721703 0.51314110
0.59579051 0.93735993 0.33885599
0.97707590 0.65576481 0.24803432
0.62829089 0.53109266 0.51799594
0.24215712 0.06412424 0.36487147
0.13523242 0.86890514 0.55161933
0.88913385 0.10991515 0.57687908
0.82109816 0.12135729 0.38988350
0.35980915 0.15293739 0.55955455
0.91992756 0.96318661 0.46918049
0.23778743 0.54806929 0.46257984
0.43383060 0.86196515 0.67187514
0.62197116 0.30626645 0.45279057
0.70069355 0.96004727 0.71983324
0.96682861 0.22238171 0.39733775
0.73805764 0.09431047 0.99073661
0.54752577 0.06615942 0.04493456
0.36355433 0.82681677 0.34610990
0.26648591 0.88467862 0.53427134
position of ions in cartesian coordinates (Angst):
3.92079431 1.37280514 15.04240990
2.37711026 2.21785883 12.03093430
3.92812732 4.63239021 9.41639795
4.72539475 1.59748812 9.42781828
2.82242051 4.44052708 6.22571978
4.62867235 3.10653496 4.55707503
2.97638358 2.51592933 9.51701509
1.14716366 0.30377384 6.70369595
0.64063249 4.11623825 10.13476956
4.21206711 0.52069774 10.59886089
3.88976368 0.57490225 7.16323597
1.70451309 0.72450571 10.28056145
4.35794523 4.56287503 8.62014054
1.12646326 2.59635221 8.49886838
2.05517269 4.08336165 12.34420070
2.94644532 1.45086687 8.31901247
3.31937453 4.54800313 13.22532336
4.58012817 1.05348220 7.30019112
3.49637832 0.44677416 18.20256596
2.59377740 0.31341504 0.82557189
1.72225502 3.91685428 6.35899413
1.26241571 4.19096149 9.81603910
--------------------------------------------------------------------------------------------------------
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 53167. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3223. 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 1366
Maximum index for augmentation-charges 929 (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 : 1140
total energy-change (2. order) : 0.2612169E+04 (-0.7018040E+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 = 17407.25976173
-Hartree energ DENC = -33282.28181827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.18412352
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00576577
eigenvalues EBANDS = 212.75734475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2612.16874325 eV
energy without entropy = 2612.17450903 energy(sigma->0) = 2612.17066518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2069449E+04 (-0.1984365E+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 = 17407.25976173
-Hartree energ DENC = -33282.28181827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.18412352
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00361624
eigenvalues EBANDS = -1856.69368845
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.71985959 eV
energy without entropy = 542.72347583 energy(sigma->0) = 542.72106500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4752637E+03 (-0.4534795E+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 = 17407.25976173
-Hartree energ DENC = -33282.28181827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.18412352
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00382940
eigenvalues EBANDS = -2331.95715814
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.45617674 eV
energy without entropy = 67.46000614 energy(sigma->0) = 67.45745321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4489604E+02 (-0.4348029E+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 = 17407.25976173
-Hartree energ DENC = -33282.28181827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.18412352
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03376144
eigenvalues EBANDS = -2376.82326864
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.56013420 eV
energy without entropy = 22.59389564 energy(sigma->0) = 22.57138802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1820683E+01 (-0.1805661E+01)
number of electron 169.9999824 magnetization
augmentation part 55.2556255 magnetization
Broyden mixing:
rms(total) = 0.32576E+02 rms(broyden)= 0.32574E+02
rms(prec ) = 0.32642E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33282.28181827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.18412352
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03477665
eigenvalues EBANDS = -2378.64293645
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.73945118 eV
energy without entropy = 20.77422783 energy(sigma->0) = 20.75104340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4157423E+02 (-0.1418850E+02)
number of electron 169.9999905 magnetization
augmentation part 51.6074402 magnetization
Broyden mixing:
rms(total) = 0.17269E+02 rms(broyden)= 0.17268E+02
rms(prec ) = 0.17410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0088
2.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33673.86278457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.84548981
PAW double counting = 80927.36207060 -81202.87961097
entropy T*S EENTRO = -0.03824582
eigenvalues EBANDS = -1933.21349281
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.31368508 eV
energy without entropy = 62.35193089 energy(sigma->0) = 62.32643368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9289906E+02 (-0.5900169E+02)
number of electron 169.9999820 magnetization
augmentation part 53.5441554 magnetization
Broyden mixing:
rms(total) = 0.43367E+01 rms(broyden)= 0.43313E+01
rms(prec ) = 0.66395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.0613 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33046.99368055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.82391330
PAW double counting = 258911.87103127 -259248.56036127
entropy T*S EENTRO = 0.00231972
eigenvalues EBANDS = -2583.82885926
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.58537797 eV
energy without entropy = -30.58769769 energy(sigma->0) = -30.58615121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.6657687E+02 (-0.2287261E+02)
number of electron 169.9999827 magnetization
augmentation part 53.8619028 magnetization
Broyden mixing:
rms(total) = 0.51418E+01 rms(broyden)= 0.51369E+01
rms(prec ) = 0.58674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
1.9359 0.4713 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33391.57440019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.61713350
PAW double counting = 278557.42865689 -278893.96557147
entropy T*S EENTRO = 0.00339292
eigenvalues EBANDS = -2174.61798215
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.99148832 eV
energy without entropy = 35.98809540 energy(sigma->0) = 35.99035735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2111811E+02 (-0.1315482E+02)
number of electron 169.9999845 magnetization
augmentation part 53.6464342 magnetization
Broyden mixing:
rms(total) = 0.43316E+01 rms(broyden)= 0.43301E+01
rms(prec ) = 0.46636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
1.8024 0.5252 0.5252 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33442.35062035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.51165245
PAW double counting = 261962.25033128 -262294.91174492
entropy T*S EENTRO = -0.01425499
eigenvalues EBANDS = -2108.47602229
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57.10960001 eV
energy without entropy = 57.12385500 energy(sigma->0) = 57.11435167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.8970010E+01 (-0.3142684E+01)
number of electron 169.9999850 magnetization
augmentation part 53.0940183 magnetization
Broyden mixing:
rms(total) = 0.15302E+01 rms(broyden)= 0.15244E+01
rms(prec ) = 0.21762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
1.8521 0.6938 0.6938 0.3086 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33428.42748786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.06773152
PAW double counting = 246363.97469782 -246692.84334597
entropy T*S EENTRO = -0.08952545
eigenvalues EBANDS = -2118.70271913
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.07960976 eV
energy without entropy = 66.16913520 energy(sigma->0) = 66.10945157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.3059918E+01 (-0.1233795E+01)
number of electron 169.9999857 magnetization
augmentation part 52.7237845 magnetization
Broyden mixing:
rms(total) = 0.15306E+01 rms(broyden)= 0.15249E+01
rms(prec ) = 0.18150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
2.0394 0.7054 0.7054 0.5252 0.3316 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33523.56705951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.04929714
PAW double counting = 246926.31877710 -247255.04618602
entropy T*S EENTRO = -0.01094155
eigenvalues EBANDS = -2021.70461822
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.13952776 eV
energy without entropy = 69.15046931 energy(sigma->0) = 69.14317495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2202528E+01 (-0.4307943E+00)
number of electron 169.9999866 magnetization
augmentation part 52.2910977 magnetization
Broyden mixing:
rms(total) = 0.11195E+01 rms(broyden)= 0.11188E+01
rms(prec ) = 0.11695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
2.1039 1.0197 0.6552 0.6552 0.5608 0.3107 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33530.89821699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.39903528
PAW double counting = 256587.30114909 -256917.82914245
entropy T*S EENTRO = -0.04517046
eigenvalues EBANDS = -2010.68585741
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.34205589 eV
energy without entropy = 71.38722635 energy(sigma->0) = 71.35711271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1589757E+00 (-0.1260939E+00)
number of electron 169.9999865 magnetization
augmentation part 52.4384440 magnetization
Broyden mixing:
rms(total) = 0.14225E+01 rms(broyden)= 0.14224E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
2.5182 0.8411 0.8411 0.6758 0.6138 0.6138 0.3234 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33522.63461317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.52684728
PAW double counting = 263208.35362953 -263541.32298959
entropy T*S EENTRO = -0.02670412
eigenvalues EBANDS = -2015.49539722
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.50103155 eV
energy without entropy = 71.52773567 energy(sigma->0) = 71.50993293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.1363140E+00 (-0.3052810E+00)
number of electron 169.9999870 magnetization
augmentation part 52.2691548 magnetization
Broyden mixing:
rms(total) = 0.11114E+01 rms(broyden)= 0.11074E+01
rms(prec ) = 0.13437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
2.8700 0.8090 0.8090 0.8271 0.8271 0.4666 0.3489 0.3489 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33509.51511452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.18209178
PAW double counting = 279350.92540649 -279686.68551862
entropy T*S EENTRO = -0.04792951
eigenvalues EBANDS = -2025.59447686
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.36471759 eV
energy without entropy = 71.41264710 energy(sigma->0) = 71.38069409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.5535103E-01 (-0.3144384E+00)
number of electron 169.9999858 magnetization
augmentation part 52.7083587 magnetization
Broyden mixing:
rms(total) = 0.79363E+00 rms(broyden)= 0.78720E+00
rms(prec ) = 0.10489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
3.0193 1.2362 1.2362 0.6744 0.6744 0.5412 0.5412 0.3112 0.2550 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33509.28208587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.79723027
PAW double counting = 288052.74761580 -288389.90134363
entropy T*S EENTRO = 0.03947080
eigenvalues EBANDS = -2024.08107758
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.42006862 eV
energy without entropy = 71.38059782 energy(sigma->0) = 71.40691169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1702176E+00 (-0.1194851E+00)
number of electron 169.9999868 magnetization
augmentation part 52.2789485 magnetization
Broyden mixing:
rms(total) = 0.60162E+00 rms(broyden)= 0.59590E+00
rms(prec ) = 0.82110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
2.9050 1.3432 1.3432 0.7129 0.7129 0.5684 0.5684 0.4052 0.3269 0.2099
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33511.21966179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.04227141
PAW double counting = 293672.15437833 -294009.16601384
entropy T*S EENTRO = -0.06464125
eigenvalues EBANDS = -2022.25630543
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.59028627 eV
energy without entropy = 71.65492751 energy(sigma->0) = 71.61183335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.8075346E-01 (-0.3913200E-01)
number of electron 169.9999870 magnetization
augmentation part 52.2042522 magnetization
Broyden mixing:
rms(total) = 0.45496E+00 rms(broyden)= 0.45453E+00
rms(prec ) = 0.59472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
2.7137 1.3579 1.3579 0.7071 0.7071 0.6545 0.5095 0.5095 0.3155 0.3155
0.2167 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33517.13000920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.18763960
PAW double counting = 291467.21583247 -291803.08670306
entropy T*S EENTRO = -0.05890392
eigenvalues EBANDS = -2017.55707500
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.67103972 eV
energy without entropy = 71.72994364 energy(sigma->0) = 71.69067436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.4250628E-01 (-0.2837014E-01)
number of electron 169.9999865 magnetization
augmentation part 52.3823717 magnetization
Broyden mixing:
rms(total) = 0.17040E+00 rms(broyden)= 0.16706E+00
rms(prec ) = 0.18684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.2898 2.2898 1.0921 0.7322 0.7322 0.7325 0.7325 0.4861 0.4861 0.3137
0.2392 0.2234 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33514.26187757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.08733545
PAW double counting = 289039.71633683 -289375.23413163
entropy T*S EENTRO = -0.06170705
eigenvalues EBANDS = -2020.63266886
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.71354600 eV
energy without entropy = 71.77525305 energy(sigma->0) = 71.73411502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1468086E-01 (-0.6824028E-02)
number of electron 169.9999867 magnetization
augmentation part 52.3110214 magnetization
Broyden mixing:
rms(total) = 0.11397E+00 rms(broyden)= 0.11377E+00
rms(prec ) = 0.16007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
2.4655 2.4655 1.2426 0.9381 0.9381 0.7115 0.7115 0.5041 0.5041 0.4758
0.3157 0.2202 0.2202 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33516.27446988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.12626754
PAW double counting = 287784.72296540 -288119.78632693
entropy T*S EENTRO = -0.06502420
eigenvalues EBANDS = -2019.12480563
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.69886514 eV
energy without entropy = 71.76388934 energy(sigma->0) = 71.72053988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.3591735E-02 (-0.2304589E-02)
number of electron 169.9999867 magnetization
augmentation part 52.3163591 magnetization
Broyden mixing:
rms(total) = 0.31150E-01 rms(broyden)= 0.30293E-01
rms(prec ) = 0.37410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
2.7076 2.0887 1.4167 0.9618 0.9618 0.7173 0.7173 0.6969 0.4860 0.4860
0.4723 0.3152 0.2207 0.2207 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33518.19572878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.13426957
PAW double counting = 287949.44011302 -288284.48518472
entropy T*S EENTRO = -0.05940977
eigenvalues EBANDS = -2017.23186126
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.70245688 eV
energy without entropy = 71.76186665 energy(sigma->0) = 71.72226014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.5148079E-03 (-0.3326561E-03)
number of electron 169.9999867 magnetization
augmentation part 52.3228006 magnetization
Broyden mixing:
rms(total) = 0.35462E-01 rms(broyden)= 0.35434E-01
rms(prec ) = 0.49005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.5098 2.5098 1.4865 1.1966 0.9410 0.9410 0.7190 0.7190 0.7129 0.4797
0.4797 0.4552 0.3157 0.2202 0.2202 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33517.33233706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.12323319
PAW double counting = 288105.82438397 -288440.96159904
entropy T*S EENTRO = -0.06227655
eigenvalues EBANDS = -2017.98972127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.70194207 eV
energy without entropy = 71.76421862 energy(sigma->0) = 71.72270092
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----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1673799E-03 (-0.1961095E-03)
number of electron 169.9999866 magnetization
augmentation part 52.3358002 magnetization
Broyden mixing:
rms(total) = 0.10907E-01 rms(broyden)= 0.10343E-01
rms(prec ) = 0.13347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
2.5425 2.5425 1.5086 1.5086 0.9449 0.9449 0.7184 0.7184 0.6598 0.6598
0.4741 0.4741 0.4652 0.3158 0.1810 0.2201 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 17407.25976173
-Hartree energ DENC = -33517.56646875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.12054717
PAW double counting = 287875.87703220 -288210.99709753
entropy T*S EENTRO = -0.05972552
eigenvalues EBANDS = -2017.77243695
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.70210945 eV
energy without entropy = 71.76183497 energy(sigma->0) = 71.72201796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------