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 22:57:43
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.748 0.898 0.798- 18 0.56 21 2.07 2 2.09 2 2.88
2 0.612 0.486 0.818- 22 1.60 18 1.75 21 1.79 1 2.09 1 2.88
3 0.665 0.572 0.430- 17 0.96 10 1.24 16 1.51 13 1.68 6 2.50 4 3.23 6 3.30
4 0.498 0.170 0.295- 11 1.53 12 1.56 16 1.83 20 2.07 13 2.19 17 2.48 3 3.23
5 0.296 0.250 0.115- 19 1.39 15 2.14
6 0.958 0.175 0.479- 9 1.51 13 1.96 17 2.15 3 2.50 3 3.30
7 0.950 0.703 0.551-
8 0.028 0.720 0.972-
9 0.940 0.179 0.561- 6 1.51
10 0.533 0.554 0.489- 3 1.24
11 0.655 0.343 0.237- 20 0.56 4 1.53
12 0.436 0.854 0.278- 4 1.56
13 0.768 0.275 0.387- 17 0.74 16 1.34 3 1.68 6 1.96 4 2.19
14 0.910 0.074 0.004-
15 0.309 0.014 0.015- 5 2.14
16 0.597 0.462 0.355- 17 1.04 13 1.34 3 1.51 4 1.83
17 0.713 0.411 0.401- 13 0.74 3 0.96 16 1.04 6 2.15 4 2.48
18 0.787 0.811 0.816- 1 0.56 2 1.75
19 0.544 0.106 0.132- 5 1.39
20 0.696 0.381 0.210- 11 0.56 4 2.07
21 0.435 0.757 0.868- 2 1.79 1 2.07
22 0.398 0.263 0.852- 2 1.60
-----------------------------------------------------------------------------
| |
| 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)
0.747730470 0.897615980 0.798112170
0.612049100 0.485766810 0.817676630
0.665464980 0.571814280 0.430262380
0.498369890 0.170098810 0.294570320
0.296287550 0.249557840 0.114770480
0.957501970 0.174877210 0.478666180
0.950168970 0.702853550 0.551055670
0.028289280 0.720075840 0.972463540
0.940282190 0.179417670 0.560519650
0.533116480 0.554239170 0.488617460
0.655003760 0.343223970 0.237105570
0.436476280 0.853768170 0.278282850
0.768366790 0.274804480 0.387374120
0.909566560 0.074180870 0.004393420
0.309403740 0.014054170 0.015266320
0.596543850 0.461862900 0.354998130
0.712770770 0.411180080 0.400907870
0.786510910 0.810621500 0.816265020
0.543968640 0.106052290 0.131744800
0.695908300 0.381359850 0.210447060
0.435378400 0.756902530 0.868028780
0.397579030 0.262709920 0.852149040
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)
0.74773047 0.89761598 0.79811217
0.61204910 0.48576681 0.81767663
0.66546498 0.57181428 0.43026238
0.49836989 0.17009881 0.29457032
0.29628755 0.24955784 0.11477048
0.95750197 0.17487721 0.47866618
0.95016897 0.70285355 0.55105567
0.02828928 0.72007584 0.97246354
0.94028219 0.17941767 0.56051965
0.53311648 0.55423917 0.48861746
0.65500376 0.34322397 0.23710557
0.43647628 0.85376817 0.27828285
0.76836679 0.27480448 0.38737412
0.90956656 0.07418087 0.00439342
0.30940374 0.01405417 0.01526632
0.59654385 0.46186290 0.35499813
0.71277077 0.41118008 0.40090787
0.78651091 0.81062150 0.81626502
0.54396864 0.10605229 0.13174480
0.69590830 0.38135985 0.21044706
0.43537840 0.75690253 0.86802878
0.39757903 0.26270992 0.85214904
position of ions in cartesian coordinates (Angst):
3.54220112 4.25224925 14.66352335
2.89944184 2.30120854 15.02297648
3.15248729 2.70883863 7.90510744
2.36091273 0.80580399 5.41206979
1.40359412 1.18222287 2.10865048
4.53594536 0.82844056 8.79441885
4.50120696 3.32960704 10.12441357
0.13401396 3.41119367 17.86683923
4.45437061 0.84994995 10.29829300
2.52551671 2.62558059 8.97725132
3.10292966 1.62594462 4.35628373
2.06770599 4.04453034 5.11282402
3.63996094 1.30182302 7.11713174
4.30886238 0.35141481 0.08071925
1.46572906 0.06657840 0.28048443
2.82598928 2.18796926 6.52229544
3.37658759 1.94787106 7.36578408
3.72591454 3.84013291 14.99704131
2.57692632 0.50239833 2.42051559
3.29670551 1.80660458 3.86649333
2.06250503 3.58565165 15.94808445
1.88343921 1.24452782 15.65632980
--------------------------------------------------------------------------------------------------------
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 53169. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3225. 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 1364
Maximum index for augmentation-charges 928 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3151879E+04 (-0.7705223E+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 = -541.03067919
-Hartree energ DENC = -14119.98384674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.49557388
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00608352
eigenvalues EBANDS = -480.85131885
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3151.87874287 eV
energy without entropy = 3151.88482639 energy(sigma->0) = 3151.88077071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1999827E+04 (-0.1919631E+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 = -541.03067919
-Hartree energ DENC = -14119.98384674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.49557388
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03576538
eigenvalues EBANDS = -2480.64862773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.05175213 eV
energy without entropy = 1152.08751751 energy(sigma->0) = 1152.06367392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4555604E+03 (-0.4425143E+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 = -541.03067919
-Hartree energ DENC = -14119.98384674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.49557388
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01832596
eigenvalues EBANDS = -2936.22650220
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.49131709 eV
energy without entropy = 696.50964305 energy(sigma->0) = 696.49742574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3977723E+02 (-0.3876606E+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 = -541.03067919
-Hartree energ DENC = -14119.98384674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.49557388
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01526762
eigenvalues EBANDS = -2976.00679297
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.71408466 eV
energy without entropy = 656.72935228 energy(sigma->0) = 656.71917386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1825906E+01 (-0.1810962E+01)
number of electron 170.0000214 magnetization
augmentation part 57.3894853 magnetization
Broyden mixing:
rms(total) = 0.70176E+02 rms(broyden)= 0.70173E+02
rms(prec ) = 0.70223E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14119.98384674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.49557388
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01760209
eigenvalues EBANDS = -2977.83036420
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.88817895 eV
energy without entropy = 654.90578104 energy(sigma->0) = 654.89404631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.5118274E+02 (-0.2766587E+02)
number of electron 170.0000208 magnetization
augmentation part 53.3854370 magnetization
Broyden mixing:
rms(total) = 0.37544E+02 rms(broyden)= 0.37543E+02
rms(prec ) = 0.37755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
2.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14390.72234776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.10244831
PAW double counting = 406726.39590722 -407039.17209713
entropy T*S EENTRO = -0.02279068
eigenvalues EBANDS = -2611.32002301
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 706.07091484 eV
energy without entropy = 706.09370553 energy(sigma->0) = 706.07851174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4513555E+03 (-0.3043560E+03)
number of electron 169.9999974 magnetization
augmentation part 52.0486503 magnetization
Broyden mixing:
rms(total) = 0.10230E+02 rms(broyden)= 0.10222E+02
rms(prec ) = 0.16106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
2.0975 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14986.66955711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.46009724
PAW double counting = 1615863.46082158 -1616298.90935941
entropy T*S EENTRO = -0.01152685
eigenvalues EBANDS = -2340.42485639
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.71543695 eV
energy without entropy = 254.72696380 energy(sigma->0) = 254.71927924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.3804058E+03 (-0.2163220E+03)
number of electron 170.0000072 magnetization
augmentation part 56.0493153 magnetization
Broyden mixing:
rms(total) = 0.14018E+02 rms(broyden)= 0.14016E+02
rms(prec ) = 0.14604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
1.9792 0.4680 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14293.13945305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.33029777
PAW double counting = 1687195.98051257 -1687622.92551714
entropy T*S EENTRO = -0.01324852
eigenvalues EBANDS = -2654.92113585
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.12127368 eV
energy without entropy = 635.13452221 energy(sigma->0) = 635.12568986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.4967142E+02 (-0.4011474E+02)
number of electron 170.0000135 magnetization
augmentation part 55.8331561 magnetization
Broyden mixing:
rms(total) = 0.72200E+01 rms(broyden)= 0.72191E+01
rms(prec ) = 0.77980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
2.0566 0.5065 0.5430 0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14361.97990716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.03715766
PAW double counting = 1527716.88099912 -1528134.35683310
entropy T*S EENTRO = -0.06291088
eigenvalues EBANDS = -2549.53563225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.79269129 eV
energy without entropy = 684.85560217 energy(sigma->0) = 684.81366158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.3307231E+02 (-0.9045024E+01)
number of electron 170.0000151 magnetization
augmentation part 54.2024303 magnetization
Broyden mixing:
rms(total) = 0.39002E+01 rms(broyden)= 0.38975E+01
rms(prec ) = 0.48273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
2.0765 0.5537 0.5537 0.5139 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14410.94379683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.94966820
PAW double counting = 1538046.72189791 -1538464.21119110
entropy T*S EENTRO = -0.01070582
eigenvalues EBANDS = -2472.45068410
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.86500615 eV
energy without entropy = 717.87571197 energy(sigma->0) = 717.86857476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1014512E+02 (-0.5029931E+01)
number of electron 170.0000113 magnetization
augmentation part 54.9429055 magnetization
Broyden mixing:
rms(total) = 0.40646E+01 rms(broyden)= 0.40631E+01
rms(prec ) = 0.46793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
2.1969 0.8038 0.8038 0.4887 0.4887 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14410.61717666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.87385947
PAW double counting = 1562806.72764885 -1563226.24259538
entropy T*S EENTRO = -0.00968186
eigenvalues EBANDS = -2460.53174470
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 728.01012763 eV
energy without entropy = 728.01980949 energy(sigma->0) = 728.01335492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1386143E+02 (-0.6703654E+01)
number of electron 170.0000157 magnetization
augmentation part 53.1072114 magnetization
Broyden mixing:
rms(total) = 0.23888E+01 rms(broyden)= 0.23821E+01
rms(prec ) = 0.31227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.2093 0.7684 0.7684 0.6568 0.3802 0.3802 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14426.96502707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.03760619
PAW double counting = 1608746.37593574 -1609166.72286362
entropy T*S EENTRO = -0.00118598
eigenvalues EBANDS = -2432.66272878
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.87155440 eV
energy without entropy = 741.87274038 energy(sigma->0) = 741.87194972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.2219793E+01 (-0.6019434E+01)
number of electron 170.0000170 magnetization
augmentation part 53.1919990 magnetization
Broyden mixing:
rms(total) = 0.19363E+01 rms(broyden)= 0.19287E+01
rms(prec ) = 0.21572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2711 0.8714 0.7322 0.7322 0.4475 0.4475 0.1963 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14417.90142753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.20591791
PAW double counting = 1606030.91176582 -1606452.16514593
entropy T*S EENTRO = -0.00334607
eigenvalues EBANDS = -2437.76623477
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.09134733 eV
energy without entropy = 744.09469340 energy(sigma->0) = 744.09246269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) : 0.9432778E+00 (-0.2247542E+00)
number of electron 170.0000177 magnetization
augmentation part 53.1644552 magnetization
Broyden mixing:
rms(total) = 0.18400E+01 rms(broyden)= 0.18361E+01
rms(prec ) = 0.20648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.3017 0.9381 0.7299 0.7299 0.4980 0.4980 0.2770 0.2770 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14393.58159059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.78062748
PAW double counting = 1619597.71540312 -1620021.05537888
entropy T*S EENTRO = -0.01404953
eigenvalues EBANDS = -2458.62020439
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.03462513 eV
energy without entropy = 745.04867466 energy(sigma->0) = 745.03930830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1235205E+01 (-0.2697841E+00)
number of electron 170.0000193 magnetization
augmentation part 53.2111059 magnetization
Broyden mixing:
rms(total) = 0.15717E+01 rms(broyden)= 0.15690E+01
rms(prec ) = 0.16953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
2.3292 0.7527 0.7527 0.7683 0.6082 0.6082 0.3163 0.3163 0.1818 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14389.44595786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.42713942
PAW double counting = 1625614.46028763 -1626038.43329476
entropy T*S EENTRO = 0.01571244
eigenvalues EBANDS = -2460.56387448
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.26983028 eV
energy without entropy = 746.25411785 energy(sigma->0) = 746.26459281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5089343E+00 (-0.9929512E-01)
number of electron 170.0000177 magnetization
augmentation part 53.3308534 magnetization
Broyden mixing:
rms(total) = 0.11539E+01 rms(broyden)= 0.11525E+01
rms(prec ) = 0.12509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
2.5099 1.1746 1.1746 0.7748 0.7748 0.4879 0.4473 0.4473 0.2627 0.2627
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14381.02341278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.02289217
PAW double counting = 1638489.75899280 -1638914.61668313
entropy T*S EENTRO = -0.01361839
eigenvalues EBANDS = -2467.15922397
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.77876462 eV
energy without entropy = 746.79238301 energy(sigma->0) = 746.78330408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.8174563E+00 (-0.2419013E+00)
number of electron 170.0000210 magnetization
augmentation part 53.1583394 magnetization
Broyden mixing:
rms(total) = 0.17665E+01 rms(broyden)= 0.17604E+01
rms(prec ) = 0.21142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.4646 0.9950 0.9783 0.9783 0.7656 0.7656 0.4271 0.4271 0.2775 0.2775
0.2129 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14366.29560332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.73764704
PAW double counting = 1664058.38326113 -1664484.07626909
entropy T*S EENTRO = -0.02436001
eigenvalues EBANDS = -2481.57318529
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.96130836 eV
energy without entropy = 745.98566837 energy(sigma->0) = 745.96942836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.7805495E+00 (-0.1553962E+01)
number of electron 170.0000180 magnetization
augmentation part 53.4913482 magnetization
Broyden mixing:
rms(total) = 0.65274E+00 rms(broyden)= 0.64345E+00
rms(prec ) = 0.84963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
2.6018 1.4022 1.4022 0.7441 0.7441 0.5823 0.5823 0.4461 0.4461 0.2603
0.2603 0.2213 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14368.96688747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.31054959
PAW double counting = 1660526.69266684 -1660952.92687122
entropy T*S EENTRO = -0.05374648
eigenvalues EBANDS = -2477.12367130
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.74185785 eV
energy without entropy = 746.79560434 energy(sigma->0) = 746.75977335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1850080E+00 (-0.1810993E+00)
number of electron 170.0000164 magnetization
augmentation part 53.8259838 magnetization
Broyden mixing:
rms(total) = 0.11258E+01 rms(broyden)= 0.11238E+01
rms(prec ) = 0.12431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.5897 1.4163 1.4163 0.7321 0.7321 0.5934 0.5934 0.3869 0.3869 0.3672
0.2531 0.2531 0.1677 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14359.88554559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.69214259
PAW double counting = 1669189.96559070 -1669616.72044776
entropy T*S EENTRO = 0.00270677
eigenvalues EBANDS = -2485.30741476
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.55684985 eV
energy without entropy = 746.55414308 energy(sigma->0) = 746.55594759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1096494E+00 (-0.1299611E-01)
number of electron 170.0000163 magnetization
augmentation part 53.8365938 magnetization
Broyden mixing:
rms(total) = 0.10580E+01 rms(broyden)= 0.10579E+01
rms(prec ) = 0.11837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.5378 1.4587 1.4587 0.6841 0.6841 0.5716 0.5716 0.4388 0.4388 0.4310
0.4310 0.2667 0.2667 0.2214 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14359.06116234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.66908006
PAW double counting = 1668227.95792416 -1668654.56659872
entropy T*S EENTRO = 0.01330753
eigenvalues EBANDS = -2486.15586938
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.66649922 eV
energy without entropy = 746.65319169 energy(sigma->0) = 746.66206337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1870941E+00 (-0.3588833E-02)
number of electron 170.0000164 magnetization
augmentation part 53.7913620 magnetization
Broyden mixing:
rms(total) = 0.89794E+00 rms(broyden)= 0.89791E+00
rms(prec ) = 0.10252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.5421 1.4842 1.4842 0.9330 0.9330 1.0568 0.6970 0.6970 0.5531 0.5531
0.4217 0.4217 0.2657 0.2657 0.2196 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14360.66762616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.76924503
PAW double counting = 1666329.55958629 -1666755.89034689
entropy T*S EENTRO = 0.02040125
eigenvalues EBANDS = -2484.74748407
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.85359336 eV
energy without entropy = 746.83319211 energy(sigma->0) = 746.84679294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.1536789E+00 (-0.3780274E-01)
number of electron 170.0000201 magnetization
augmentation part 53.5046858 magnetization
Broyden mixing:
rms(total) = 0.16683E+01 rms(broyden)= 0.16601E+01
rms(prec ) = 0.22424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.5214 1.5136 1.5136 0.9071 0.9071 1.0800 0.6790 0.6790 0.5732 0.5732
0.4228 0.4228 0.2657 0.2657 0.2193 0.1675 0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14367.58917404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.05050578
PAW double counting = 1665616.45814058 -1666042.11458225
entropy T*S EENTRO = -0.01188948
eigenvalues EBANDS = -2478.90290404
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.69991445 eV
energy without entropy = 746.71180393 energy(sigma->0) = 746.70387761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.3480883E+00 (-0.1830173E-01)
number of electron 170.0000197 magnetization
augmentation part 53.4808575 magnetization
Broyden mixing:
rms(total) = 0.14433E+01 rms(broyden)= 0.14432E+01
rms(prec ) = 0.19203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.6446 1.9576 1.2879 0.8701 0.8701 0.9807 0.6564 0.6564 0.7131 0.5875
0.4195 0.4195 0.2656 0.2656 0.2198 0.1676 0.2362 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14367.47324973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.13815538
PAW double counting = 1665641.22805560 -1666066.86251204
entropy T*S EENTRO = -0.04321512
eigenvalues EBANDS = -2478.74904926
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.04800273 eV
energy without entropy = 747.09121785 energy(sigma->0) = 747.06240777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1669418E+00 (-0.5560251E-02)
number of electron 170.0000196 magnetization
augmentation part 53.4690785 magnetization
Broyden mixing:
rms(total) = 0.12450E+01 rms(broyden)= 0.12447E+01
rms(prec ) = 0.16427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.6205 2.1196 1.2858 0.9992 0.8544 0.8544 0.6868 0.6868 0.5630 0.5630
0.5050 0.5050 0.4037 0.4037 0.2655 0.2655 0.1676 0.2206 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -541.03067919
-Hartree energ DENC = -14366.78928036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.17380609
PAW double counting = 1667288.94426501 -1667714.64792392
entropy T*S EENTRO = -0.06582268
eigenvalues EBANDS = -2479.20991753
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.21494452 eV
energy without entropy = 747.28076720 energy(sigma->0) = 747.23688541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------