vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:52:12
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.702 0.330 0.145- 7 2.32
2 0.394 0.564 0.556- 10 1.34 14 1.47 9 1.62 4 1.72 12 2.04 17 2.27 13 2.40 15 2.48
3 0.058 0.656 0.941- 19 1.36 8 1.53 6 2.53 6 3.16
4 0.211 0.741 0.623- 10 0.87 2 1.72 13 1.84 14 2.05 12 2.47
5 0.761 0.575 0.323- 20 1.36 7 1.64
6 0.477 0.329 0.931- 8 1.08 11 1.31 16 1.37 3 2.53 3 3.16
7 0.865 0.616 0.238- 5 1.64 1 2.32
8 0.276 0.431 0.922- 6 1.08 3 1.53
9 0.534 0.312 0.603- 17 0.88 14 0.99 15 1.22 2 1.62
10 0.377 0.660 0.624- 4 0.87 13 1.27 2 1.34 14 1.62
11 0.523 0.066 0.949- 6 1.31 16 1.34
12 0.431 0.962 0.515- 2 2.04 4 2.47
13 0.555 0.752 0.669- 10 1.27 4 1.84 2 2.40
14 0.327 0.330 0.605- 9 0.99 2 1.47 10 1.62 4 2.05
15 0.789 0.299 0.613- 17 0.47 9 1.22 2 2.48
16 0.489 0.255 0.002- 11 1.34 6 1.37
17 0.701 0.311 0.624- 15 0.47 9 0.88 2 2.27
18 0.912 0.024 0.768-
19 0.857 0.712 0.993- 3 1.36
20 0.892 0.669 0.384- 5 1.36
21 0.139 0.930 0.080-
22 0.800 0.779 0.173-
-----------------------------------------------------------------------------
| |
| 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)
0.701562400 0.330457500 0.145025760
0.393851890 0.564217470 0.555681230
0.057819240 0.655920500 0.941409800
0.211051960 0.740956940 0.622637300
0.760989220 0.574822550 0.323030730
0.477486530 0.328969270 0.930664540
0.864923510 0.615974210 0.238410770
0.275829660 0.431339350 0.921607750
0.534263870 0.312287260 0.603228860
0.376598630 0.659772960 0.623970390
0.522726040 0.066116200 0.948567780
0.430892280 0.962192780 0.514914320
0.555047560 0.752201670 0.669466540
0.327038380 0.330457450 0.605001150
0.788821410 0.299083850 0.612642140
0.489110510 0.254575640 0.002440340
0.700744880 0.311304240 0.624375660
0.911862480 0.024356450 0.768156470
0.857271980 0.712295900 0.992697410
0.891615240 0.669290180 0.384131720
0.139181450 0.929718820 0.080100380
0.800121080 0.778898600 0.172957460
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)
0.70156240 0.33045750 0.14502576
0.39385189 0.56421747 0.55568123
0.05781924 0.65592050 0.94140980
0.21105196 0.74095694 0.62263730
0.76098922 0.57482255 0.32303073
0.47748653 0.32896927 0.93066454
0.86492351 0.61597421 0.23841077
0.27582966 0.43133935 0.92160775
0.53426387 0.31228726 0.60322886
0.37659863 0.65977296 0.62397039
0.52272604 0.06611620 0.94856778
0.43089228 0.96219278 0.51491432
0.55504756 0.75220167 0.66946654
0.32703838 0.33045745 0.60500115
0.78882141 0.29908385 0.61264214
0.48911051 0.25457564 0.00244034
0.70074488 0.31130424 0.62437566
0.91186248 0.02435645 0.76815647
0.85727198 0.71229590 0.99269741
0.89161524 0.66929018 0.38413172
0.13918145 0.92971882 0.08010038
0.80012108 0.77889860 0.17295746
position of ions in cartesian coordinates (Angst):
3.32349051 1.56546640 2.66452348
1.86578274 2.67285049 10.20939788
0.27390535 3.10727251 17.29629632
0.99981012 3.51011308 11.43956568
3.60501140 2.72308962 5.93496607
2.26198261 1.55841625 17.09887623
4.09737620 2.91803615 4.38026386
1.30667957 2.04337096 16.93247800
2.53095220 1.47938907 11.08297907
1.78404939 3.12552265 11.46405822
2.47629439 0.31321029 17.42780817
2.04125307 4.55816699 9.46039722
2.62941015 3.56338241 12.29994807
1.54926911 1.56546616 11.11554093
3.73686000 1.41684095 11.25592700
2.31704855 1.20599354 0.04483578
3.31961770 1.47473224 11.47150415
4.31973877 0.11538308 14.11315447
4.06112883 3.37433800 18.23859127
4.22382213 3.17060829 7.05755990
0.65934011 4.40432907 1.47166506
3.79038959 3.68985297 3.17770590
--------------------------------------------------------------------------------------------------------
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 53162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 935 (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 : 1266
total energy-change (2. order) : 0.2988586E+04 (-0.7614282E+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 = -50.73250327
-Hartree energ DENC = -14970.00900935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.63548142
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01533439
eigenvalues EBANDS = -286.54736046
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2988.58637124 eV
energy without entropy = 2988.60170563 energy(sigma->0) = 2988.59148270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2118049E+04 (-0.2041557E+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 = -50.73250327
-Hartree energ DENC = -14970.00900935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.63548142
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03213908
eigenvalues EBANDS = -2404.57925895
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 870.53766806 eV
energy without entropy = 870.56980714 energy(sigma->0) = 870.54838108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4659312E+03 (-0.4544023E+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 = -50.73250327
-Hartree energ DENC = -14970.00900935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.63548142
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00995369
eigenvalues EBANDS = -2870.53260357
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.60650883 eV
energy without entropy = 404.61646252 energy(sigma->0) = 404.60982673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.4345228E+02 (-0.4176650E+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 = -50.73250327
-Hartree energ DENC = -14970.00900935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.63548142
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01847039
eigenvalues EBANDS = -2913.97637041
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.15422529 eV
energy without entropy = 361.17269568 energy(sigma->0) = 361.16038209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1888959E+01 (-0.1870853E+01)
number of electron 169.9999939 magnetization
augmentation part 56.9535468 magnetization
Broyden mixing:
rms(total) = 0.42262E+02 rms(broyden)= 0.42260E+02
rms(prec ) = 0.42328E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -14970.00900935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.63548142
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02035777
eigenvalues EBANDS = -2915.86344229
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.26526603 eV
energy without entropy = 359.28562380 energy(sigma->0) = 359.27205195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.6181617E+02 (-0.2032590E+02)
number of electron 169.9999909 magnetization
augmentation part 52.7293395 magnetization
Broyden mixing:
rms(total) = 0.24755E+02 rms(broyden)= 0.24754E+02
rms(prec ) = 0.24984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2306
2.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15379.34124098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.17342070
PAW double counting = 121645.43244860 -121966.55962810
entropy T*S EENTRO = 0.01926258
eigenvalues EBANDS = -2392.75081921
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.08143741 eV
energy without entropy = 421.06217483 energy(sigma->0) = 421.07501655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3474524E+03 (-0.2936818E+03)
number of electron 169.9999953 magnetization
augmentation part 52.6608008 magnetization
Broyden mixing:
rms(total) = 0.92828E+01 rms(broyden)= 0.92787E+01
rms(prec ) = 0.14861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.0127 0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15146.59602844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.71262219
PAW double counting = 488217.27965319 -488662.78341111
entropy T*S EENTRO = -0.01373181
eigenvalues EBANDS = -2843.07809700
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.62900085 eV
energy without entropy = 73.64273265 energy(sigma->0) = 73.63357812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3313458E+03 (-0.2180267E+03)
number of electron 169.9999964 magnetization
augmentation part 53.8035505 magnetization
Broyden mixing:
rms(total) = 0.10146E+02 rms(broyden)= 0.10144E+02
rms(prec ) = 0.10551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
1.7633 0.5299 0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15185.16597693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.74783182
PAW double counting = 463464.83756364 -463900.05522003
entropy T*S EENTRO = -0.01596361
eigenvalues EBANDS = -2477.48144386
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.97478484 eV
energy without entropy = 404.99074845 energy(sigma->0) = 404.98010604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1501159E+02 (-0.5283697E+02)
number of electron 169.9999936 magnetization
augmentation part 54.0891835 magnetization
Broyden mixing:
rms(total) = 0.45319E+01 rms(broyden)= 0.45307E+01
rms(prec ) = 0.48283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
1.8063 0.7410 0.7410 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15181.33208712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 787.85171583
PAW double counting = 395239.98667937 -395664.54781855
entropy T*S EENTRO = 0.01123216
eigenvalues EBANDS = -2480.09134563
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.98636988 eV
energy without entropy = 419.97513772 energy(sigma->0) = 419.98262583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.9645200E+01 (-0.7231755E+01)
number of electron 169.9999945 magnetization
augmentation part 53.3924584 magnetization
Broyden mixing:
rms(total) = 0.34002E+01 rms(broyden)= 0.33989E+01
rms(prec ) = 0.39051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
1.9975 0.7688 0.7688 0.4373 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15177.01247809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.36106512
PAW double counting = 384775.42594646 -385200.89457437
entropy T*S EENTRO = 0.01108725
eigenvalues EBANDS = -2477.36746995
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.63157023 eV
energy without entropy = 429.62048298 energy(sigma->0) = 429.62787448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9273641E+01 (-0.2039547E+01)
number of electron 169.9999938 magnetization
augmentation part 52.9384689 magnetization
Broyden mixing:
rms(total) = 0.29236E+01 rms(broyden)= 0.29231E+01
rms(prec ) = 0.32280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
2.0999 0.7956 0.7956 0.4795 0.4795 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15218.81915990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.58340837
PAW double counting = 411493.90774298 -411928.22614002
entropy T*S EENTRO = -0.02931403
eigenvalues EBANDS = -2419.61932017
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.90521106 eV
energy without entropy = 438.93452508 energy(sigma->0) = 438.91498240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4208250E+01 (-0.7790184E+00)
number of electron 169.9999938 magnetization
augmentation part 52.8373563 magnetization
Broyden mixing:
rms(total) = 0.21192E+01 rms(broyden)= 0.21189E+01
rms(prec ) = 0.22831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
2.2118 0.7812 0.7812 0.9098 0.5314 0.5314 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15216.62830145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.64844937
PAW double counting = 426422.14025393 -426859.78253516
entropy T*S EENTRO = 0.00919050
eigenvalues EBANDS = -2414.38159024
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.11346076 eV
energy without entropy = 443.10427027 energy(sigma->0) = 443.11039726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6573626E+00 (-0.7976931E+00)
number of electron 169.9999921 magnetization
augmentation part 52.6193854 magnetization
Broyden mixing:
rms(total) = 0.20909E+01 rms(broyden)= 0.20898E+01
rms(prec ) = 0.23905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
2.2515 1.0058 0.7897 0.7897 0.4704 0.4704 0.4403 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15192.78899565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.68561375
PAW double counting = 440378.15864318 -440816.55968287
entropy T*S EENTRO = -0.00704109
eigenvalues EBANDS = -2435.82570780
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.77082335 eV
energy without entropy = 443.77786444 energy(sigma->0) = 443.77317038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.8663557E+00 (-0.2744236E+01)
number of electron 169.9999934 magnetization
augmentation part 53.0357769 magnetization
Broyden mixing:
rms(total) = 0.20998E+01 rms(broyden)= 0.20990E+01
rms(prec ) = 0.21916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
2.7226 0.9272 0.9272 0.9623 0.6236 0.4848 0.4848 0.3732 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15198.31177404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.11582958
PAW double counting = 438633.25048632 -439072.54654400
entropy T*S EENTRO = -0.03366071
eigenvalues EBANDS = -2429.67786329
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.90446768 eV
energy without entropy = 442.93812839 energy(sigma->0) = 442.91568792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.6213407E+00 (-0.2683130E+00)
number of electron 169.9999941 magnetization
augmentation part 53.1408581 magnetization
Broyden mixing:
rms(total) = 0.12432E+01 rms(broyden)= 0.12428E+01
rms(prec ) = 0.14719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.8065 1.1206 1.1206 0.7604 0.7604 0.6360 0.4492 0.4492 0.3845 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15173.61914464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.31205244
PAW double counting = 467198.87391318 -467641.18807587
entropy T*S EENTRO = -0.01297264
eigenvalues EBANDS = -2451.19063934
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.28312695 eV
energy without entropy = 442.29609959 energy(sigma->0) = 442.28745117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1220289E+01 (-0.1205032E+00)
number of electron 169.9999935 magnetization
augmentation part 53.1129808 magnetization
Broyden mixing:
rms(total) = 0.88132E+00 rms(broyden)= 0.88097E+00
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
2.8469 1.3621 1.3621 0.7844 0.7844 0.6837 0.4784 0.4784 0.4365 0.3267
0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15180.69709643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.70582441
PAW double counting = 478877.02766822 -479319.79348529
entropy T*S EENTRO = -0.02308257
eigenvalues EBANDS = -2442.82440651
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.50341565 eV
energy without entropy = 443.52649822 energy(sigma->0) = 443.51110984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1462547E+01 (-0.1550969E+00)
number of electron 169.9999934 magnetization
augmentation part 52.9131730 magnetization
Broyden mixing:
rms(total) = 0.83034E+00 rms(broyden)= 0.82957E+00
rms(prec ) = 0.84582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
2.8299 1.3560 1.3560 0.7812 0.7812 0.6717 0.4714 0.4714 0.4333 0.3198
0.3198 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15187.73577605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.38377590
PAW double counting = 481614.31332635 -482056.12436892
entropy T*S EENTRO = -0.00625729
eigenvalues EBANDS = -2435.97273163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.96596219 eV
energy without entropy = 444.97221948 energy(sigma->0) = 444.96804795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4391949E-02 (-0.1464063E-01)
number of electron 169.9999934 magnetization
augmentation part 52.9075272 magnetization
Broyden mixing:
rms(total) = 0.74772E+00 rms(broyden)= 0.74770E+00
rms(prec ) = 0.76540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
2.6527 1.7718 1.1972 0.7433 0.7433 0.7641 0.7641 0.6777 0.4799 0.4799
0.4421 0.3244 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15188.20688504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.38074358
PAW double counting = 480198.68117765 -480640.20406085
entropy T*S EENTRO = -0.00687474
eigenvalues EBANDS = -2435.78174029
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.97035414 eV
energy without entropy = 444.97722888 energy(sigma->0) = 444.97264572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.6176003E-01 (-0.1380258E-01)
number of electron 169.9999935 magnetization
augmentation part 52.9454768 magnetization
Broyden mixing:
rms(total) = 0.52388E+00 rms(broyden)= 0.52380E+00
rms(prec ) = 0.58693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
2.5700 2.5700 0.8006 0.8006 0.9397 0.9397 0.9515 0.9515 0.6142 0.4905
0.4905 0.4320 0.3296 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15185.87012452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.22627795
PAW double counting = 475996.42211886 -476437.35801038
entropy T*S EENTRO = -0.01329353
eigenvalues EBANDS = -2438.60636810
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.90859411 eV
energy without entropy = 444.92188764 energy(sigma->0) = 444.91302529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1359455E+00 (-0.2119623E-01)
number of electron 169.9999932 magnetization
augmentation part 52.7994593 magnetization
Broyden mixing:
rms(total) = 0.24919E+00 rms(broyden)= 0.24847E+00
rms(prec ) = 0.31326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
2.5734 2.5734 1.2120 1.2120 0.8004 0.8004 0.7489 0.7489 0.4934 0.4934
0.5226 0.4811 0.4811 0.3351 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15184.83103748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.35908984
PAW double counting = 471167.27352005 -471607.68481194
entropy T*S EENTRO = -0.02245786
eigenvalues EBANDS = -2440.15775681
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.04453961 eV
energy without entropy = 445.06699747 energy(sigma->0) = 445.05202556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1427472E-01 (-0.1003621E-01)
number of electron 169.9999935 magnetization
augmentation part 52.8605444 magnetization
Broyden mixing:
rms(total) = 0.12790E+00 rms(broyden)= 0.12741E+00
rms(prec ) = 0.14361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
2.6082 2.6082 1.3002 1.3002 0.7956 0.7956 0.7065 0.7065 0.5139 0.5139
0.5180 0.5180 0.4522 0.3352 0.3352 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15185.36711738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.30339567
PAW double counting = 470680.59810082 -471121.21646125
entropy T*S EENTRO = -0.00416762
eigenvalues EBANDS = -2439.36292973
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.05881433 eV
energy without entropy = 445.06298195 energy(sigma->0) = 445.06020353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1125142E-02 (-0.8405571E-03)
number of electron 169.9999935 magnetization
augmentation part 52.8568895 magnetization
Broyden mixing:
rms(total) = 0.14810E+00 rms(broyden)= 0.14809E+00
rms(prec ) = 0.16007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.5355 2.4197 1.5669 1.5669 0.8123 0.8123 0.8434 0.8434 0.6610 0.6610
0.6003 0.4867 0.4867 0.4530 0.4530 0.3286 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15185.02593991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.30917082
PAW double counting = 470089.75005219 -470530.38468351
entropy T*S EENTRO = -0.00363269
eigenvalues EBANDS = -2439.69302125
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.05993947 eV
energy without entropy = 445.06357216 energy(sigma->0) = 445.06115037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.4426412E-02 (-0.4555288E-02)
number of electron 169.9999933 magnetization
augmentation part 52.8028559 magnetization
Broyden mixing:
rms(total) = 0.18288E+00 rms(broyden)= 0.18243E+00
rms(prec ) = 0.22455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
2.4131 2.4131 1.7129 1.7129 0.9571 0.9571 0.8038 0.8038 0.6654 0.6654
0.4706 0.4706 0.4561 0.4561 0.4786 0.4420 0.3308 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -50.73250327
-Hartree energ DENC = -15185.18954509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.35980983
PAW double counting = 470284.34069231 -470725.07027485
entropy T*S EENTRO = -0.01985819
eigenvalues EBANDS = -2439.47330477
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.05551306 eV
energy without entropy = 445.07537125 energy(sigma->0) = 445.06213246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------