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 2024.09.01 14:58:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
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= 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 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.925 0.537 0.071- 19 2.31 3 2.41 14 2.42
2 0.851 0.308 0.388- 20 2.30 13 2.32 4 2.34 24 2.47
3 0.123 0.458 0.166- 8 2.33 17 2.37 7 2.40 1 2.41
4 0.140 0.312 0.320- 2 2.34 7 2.34 8 2.37 18 2.43
5 0.812 0.328 0.024- 14 2.34 7 2.35 23 2.38 10 2.39
6 0.942 0.457 0.511- 8 2.34 13 2.40 9 2.41 24 2.44
7 0.089 0.340 0.112- 4 2.34 5 2.35 21 2.35 3 2.40
8 0.165 0.428 0.372- 3 2.33 6 2.34 22 2.35 4 2.37
9 0.908 0.576 0.560- 11 2.34 27 2.40 6 2.41
10 0.768 0.254 0.853- 28 2.37 5 2.39 12 2.39 31 2.46
11 0.123 0.525 0.682- 16 2.31 9 2.34 25 2.38
12 0.004 0.225 0.718- 26 2.36 10 2.39 15 2.52
13 0.907 0.344 0.588- 31 2.29 2 2.32 15 2.38 6 2.40
14 0.853 0.439 0.948- 32 2.32 5 2.34 16 2.37 1 2.42
15 0.164 0.337 0.711- 29 2.35 16 2.37 13 2.38 26 2.47 12 2.52
16 0.108 0.438 0.824- 11 2.31 30 2.31 14 2.37 15 2.37
17 0.425 0.453 0.118- 30 2.31 19 2.32 3 2.37 23 2.45
18 0.335 0.239 0.437- 20 2.32 29 2.42 4 2.43
19 0.705 0.483 0.178- 1 2.31 17 2.32 24 2.36
20 0.566 0.288 0.331- 2 2.30 18 2.32 23 2.36
21 0.327 0.315 0.983- 7 2.35 26 2.35 23 2.37 30 2.37
22 0.439 0.438 0.468- 8 2.35 25 2.36 29 2.37 24 2.42
23 0.544 0.338 0.134- 20 2.36 21 2.37 5 2.38 17 2.45
24 0.717 0.421 0.366- 19 2.36 22 2.42 6 2.44 2 2.47
25 0.413 0.531 0.605- 33 1.72 22 2.36 27 2.38 11 2.38
26 0.273 0.237 0.824- 21 2.35 12 2.36 28 2.42 15 2.47
27 0.686 0.545 0.706- 34 1.66 32 2.34 25 2.38 9 2.40
28 0.545 0.216 0.718- 10 2.37 26 2.42 31 2.51
29 0.400 0.333 0.572- 15 2.35 22 2.37 31 2.40 18 2.42
30 0.380 0.428 0.913- 17 2.31 32 2.31 16 2.31 21 2.37
31 0.655 0.336 0.701- 13 2.29 32 2.33 29 2.40 10 2.46 28 2.51
32 0.634 0.440 0.800- 30 2.31 14 2.32 31 2.33 27 2.34
33 0.431 0.612 0.545- 35 0.95 25 1.72
34 0.664 0.607 0.810- 36 0.98 27 1.66
35 0.424 0.642 0.613- 33 0.95
36 0.744 0.606 0.881- 34 0.98
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.924567630 0.537396710 0.071437890
0.851052580 0.307665160 0.388434560
0.123221120 0.457869430 0.166377610
0.140230520 0.312089900 0.319541100
0.811527620 0.328403990 0.023961590
0.942113420 0.457248120 0.511011000
0.089265890 0.340195280 0.112390070
0.164922470 0.428488940 0.372260550
0.907724180 0.576219580 0.559635900
0.767859950 0.253912800 0.852533300
0.123139730 0.525248290 0.681911960
0.004462810 0.224965050 0.718413350
0.907352220 0.343626330 0.588469970
0.853300510 0.438578240 0.947735960
0.164018530 0.336879000 0.711130820
0.107780260 0.437992140 0.823694840
0.425150850 0.453248310 0.118338250
0.335341220 0.238746930 0.436730580
0.705280760 0.482809180 0.178490900
0.566278080 0.287695730 0.331075760
0.326607000 0.315116390 0.983165440
0.439326100 0.438254190 0.468442820
0.543984120 0.337650360 0.133775070
0.716879240 0.421396140 0.365701240
0.413366940 0.531129090 0.605102520
0.272535370 0.236507220 0.824325050
0.686226280 0.545499270 0.706009250
0.544724420 0.215851610 0.717836140
0.400034310 0.333115010 0.572194300
0.380192660 0.427552940 0.912907780
0.654976070 0.335739220 0.700675350
0.634045860 0.440361490 0.800453680
0.431338330 0.611785460 0.544942830
0.663934610 0.606612190 0.810416920
0.424397700 0.642083820 0.612992370
0.743904220 0.605612500 0.880853650
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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= -0.134E-26a.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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92456763 0.53739671 0.07143789
0.85105258 0.30766516 0.38843456
0.12322112 0.45786943 0.16637761
0.14023052 0.31208990 0.31954110
0.81152762 0.32840399 0.02396159
0.94211342 0.45724812 0.51101100
0.08926589 0.34019528 0.11239007
0.16492247 0.42848894 0.37226055
0.90772418 0.57621958 0.55963590
0.76785995 0.25391280 0.85253330
0.12313973 0.52524829 0.68191196
0.00446281 0.22496505 0.71841335
0.90735222 0.34362633 0.58846997
0.85330051 0.43857824 0.94773596
0.16401853 0.33687900 0.71113082
0.10778026 0.43799214 0.82369484
0.42515085 0.45324831 0.11833825
0.33534122 0.23874693 0.43673058
0.70528076 0.48280918 0.17849090
0.56627808 0.28769573 0.33107576
0.32660700 0.31511639 0.98316544
0.43932610 0.43825419 0.46844282
0.54398412 0.33765036 0.13377507
0.71687924 0.42139614 0.36570124
0.41336694 0.53112909 0.60510252
0.27253537 0.23650722 0.82432505
0.68622628 0.54549927 0.70600925
0.54472442 0.21585161 0.71783614
0.40003431 0.33311501 0.57219430
0.38019266 0.42755294 0.91290778
0.65497607 0.33573922 0.70067535
0.63404586 0.44036149 0.80045368
0.43133833 0.61178546 0.54494283
0.66393461 0.60661219 0.81041692
0.42439770 0.64208382 0.61299237
0.74390422 0.60561250 0.88085365
position of ions in cartesian coordinates (Angst):
7.08505421 10.56688525 0.77419099
6.52170103 6.04965081 4.20956632
0.94425576 9.00313239 1.80307742
1.07460050 6.13665491 3.46294998
6.21881730 6.45744050 0.25967798
7.21950935 8.99091551 5.53795907
0.68405344 6.68929381 1.21800041
1.26381738 8.42542088 4.03428437
6.95598116 11.33026322 6.06491975
5.88418758 4.99271278 9.23912503
0.94363206 10.32800965 7.39005721
0.03419896 4.42351027 7.78563226
6.95313080 6.75675889 6.37740207
6.53892714 8.62380779 10.27086101
1.25689040 6.62408546 7.70670959
0.82593091 8.61228325 8.92659514
3.25797348 8.91226684 1.28246238
2.56975330 4.69450476 4.73296285
5.40463699 9.49352519 1.93435229
4.33944555 5.65698991 3.58795409
2.50282210 6.19616509 10.65481950
3.36659984 8.61743596 5.07663664
4.16860471 6.63925279 1.44975522
5.49351730 8.28595444 3.96319942
3.16767220 10.44364441 6.55765334
2.08846579 4.65046512 8.93342489
5.25862061 10.72620670 7.65120580
4.17427770 4.24431179 7.77937689
3.06550292 6.55007375 6.20101840
2.91345437 8.40701621 9.89341897
5.01914712 6.60167386 7.59340094
4.85875683 8.65887201 8.67472465
3.30538876 12.02959868 5.90568713
5.08779731 11.92787615 8.78269887
3.25220201 12.62535836 6.64315769
5.70061243 11.90821915 9.54604003
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 258493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3286. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1479 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6651454E+03 (-0.4134338E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -12906.69667967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.53520389
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00447287
eigenvalues EBANDS = -211.08507616
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.14535233 eV
energy without entropy = 665.14982520 energy(sigma->0) = 665.14684329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.7530701E+03 (-0.7171953E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -12906.69667967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.53520389
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00587276
eigenvalues EBANDS = -964.15380965
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92478105 eV
energy without entropy = -87.91890829 energy(sigma->0) = -87.92282346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.8747722E+02 (-0.8586292E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -12906.69667967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.53520389
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00908055
eigenvalues EBANDS = -1051.62782092
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.40200010 eV
energy without entropy = -175.39291955 energy(sigma->0) = -175.39897325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.3045907E+01 (-0.3029840E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -12906.69667967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.53520389
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00810167
eigenvalues EBANDS = -1054.67470715
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.44790745 eV
energy without entropy = -178.43980578 energy(sigma->0) = -178.44520689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.1278514E+00 (-0.1277790E+00)
number of electron 141.9999969 magnetization 31.0315871
augmentation part -6.0767835 magnetization 28.5425295
Broyden mixing:
rms(total) = 0.28746E+01 rms(broyden)= 0.28739E+01
rms(prec ) = 0.29951E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -12906.69667967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.53520389
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00788294
eigenvalues EBANDS = -1054.80277731
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.57575888 eV
energy without entropy = -178.56787594 energy(sigma->0) = -178.57313124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.3238804E+02 (-0.7776694E+01)
number of electron 141.9999975 magnetization 26.1551469
augmentation part -6.2275370 magnetization 23.3368028
Broyden mixing:
rms(total) = 0.16987E+01 rms(broyden)= 0.16984E+01
rms(prec ) = 0.17574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13018.65858649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.35415191
PAW double counting = 6685.14215378 -6127.78830318
entropy T*S EENTRO = -0.00095110
eigenvalues EBANDS = -933.41828088
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.18772263 eV
energy without entropy = -146.18677153 energy(sigma->0) = -146.18740560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.3336525E+01 (-0.2364489E+01)
number of electron 141.9999977 magnetization 22.1023194
augmentation part -6.4246086 magnetization 19.3404893
Broyden mixing:
rms(total) = 0.11782E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.12137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
1.3085 0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13083.64998300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.59756114
PAW double counting = 10043.45604646 -9487.26274163
entropy T*S EENTRO = -0.00153270
eigenvalues EBANDS = -871.35887231
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.52424719 eV
energy without entropy = -149.52271448 energy(sigma->0) = -149.52373629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1111291E+01 (-0.2528629E+00)
number of electron 141.9999976 magnetization 16.5866330
augmentation part -6.3708745 magnetization 14.1641449
Broyden mixing:
rms(total) = 0.79987E+00 rms(broyden)= 0.79985E+00
rms(prec ) = 0.81427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.0286 1.0184 0.6438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13111.19106489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.11323475
PAW double counting = 12087.34465238 -11531.43898125
entropy T*S EENTRO = 0.01550163
eigenvalues EBANDS = -844.14280852
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.63553826 eV
energy without entropy = -150.65103989 energy(sigma->0) = -150.64070547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.5570857E+01 (-0.3795696E+00)
number of electron 141.9999974 magnetization 14.0408229
augmentation part -6.2214608 magnetization 12.0010192
Broyden mixing:
rms(total) = 0.59158E+00 rms(broyden)= 0.59150E+00
rms(prec ) = 0.60344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.3636 1.0054 0.6944 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13144.61527056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.40036342
PAW double counting = 13790.23583011 -13234.56954667
entropy T*S EENTRO = 0.01700508
eigenvalues EBANDS = -813.76444690
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.20639522 eV
energy without entropy = -156.22340030 energy(sigma->0) = -156.21206358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.3932210E+01 (-0.1125133E+00)
number of electron 141.9999975 magnetization 8.6169874
augmentation part -6.2102963 magnetization 6.7717712
Broyden mixing:
rms(total) = 0.46511E+00 rms(broyden)= 0.46510E+00
rms(prec ) = 0.47091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.8550 1.1546 1.1546 0.7965 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13163.15892976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.95794772
PAW double counting = 14245.67637816 -13690.13304397
entropy T*S EENTRO = 0.00393111
eigenvalues EBANDS = -797.45938973
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.13860477 eV
energy without entropy = -160.14253588 energy(sigma->0) = -160.13991514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9882520E+01 (-0.7953101E+00)
number of electron 141.9999976 magnetization 4.6307342
augmentation part -6.2651478 magnetization 3.6528265
Broyden mixing:
rms(total) = 0.35949E+00 rms(broyden)= 0.35938E+00
rms(prec ) = 0.37581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
3.9840 1.8137 0.8376 0.8376 0.8216 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13189.39950208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.72066145
PAW double counting = 14656.84326260 -14101.30880794
entropy T*S EENTRO = -0.01508154
eigenvalues EBANDS = -776.31073171
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.02112499 eV
energy without entropy = -170.00604345 energy(sigma->0) = -170.01609781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.6421632E+01 (-0.5133024E+00)
number of electron 141.9999976 magnetization 2.2311653
augmentation part -6.2674442 magnetization 1.9428418
Broyden mixing:
rms(total) = 0.25855E+00 rms(broyden)= 0.25853E+00
rms(prec ) = 0.27761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
5.1306 2.3119 0.9249 0.9249 0.8854 0.6984 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13187.48058832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.94744601
PAW double counting = 14302.45571567 -13746.59205404
entropy T*S EENTRO = 0.00547235
eigenvalues EBANDS = -780.77425417
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.44275739 eV
energy without entropy = -176.44822974 energy(sigma->0) = -176.44458151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.3481725E+01 (-0.3665768E+00)
number of electron 141.9999975 magnetization 1.3737509
augmentation part -6.2217410 magnetization 1.3161353
Broyden mixing:
rms(total) = 0.11624E+00 rms(broyden)= 0.11614E+00
rms(prec ) = 0.13157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
6.0675 2.4762 0.9809 0.9809 0.9498 0.9498 0.6316 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13176.94856385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.70146079
PAW double counting = 13761.23244931 -13205.10126705
entropy T*S EENTRO = 0.03150695
eigenvalues EBANDS = -792.32754450
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.92448279 eV
energy without entropy = -179.95598974 energy(sigma->0) = -179.93498511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1110222E+01 (-0.8167696E-01)
number of electron 141.9999975 magnetization 0.8330477
augmentation part -6.2059596 magnetization 0.7882113
Broyden mixing:
rms(total) = 0.73297E-01 rms(broyden)= 0.73272E-01
rms(prec ) = 0.88259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
6.7030 2.5563 1.4590 0.9749 0.9749 0.8521 0.7299 0.6295 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13168.35447692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.68632521
PAW double counting = 13565.28892712 -13009.14089297
entropy T*S EENTRO = 0.03995545
eigenvalues EBANDS = -801.07228911
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.03470450 eV
energy without entropy = -181.07465995 energy(sigma->0) = -181.04802298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.4466246E+00 (-0.1713030E-01)
number of electron 141.9999975 magnetization 0.4064008
augmentation part -6.2117662 magnetization 0.3808905
Broyden mixing:
rms(total) = 0.44183E-01 rms(broyden)= 0.44179E-01
rms(prec ) = 0.56466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
7.0799 2.5582 2.0197 0.9806 0.9806 0.9631 0.9631 0.6725 0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13159.93328261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.26628557
PAW double counting = 13522.47347906 -12966.32594956
entropy T*S EENTRO = 0.04213984
eigenvalues EBANDS = -809.36182742
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.48132912 eV
energy without entropy = -181.52346896 energy(sigma->0) = -181.49537573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.3079032E+00 (-0.7311027E-02)
number of electron 141.9999975 magnetization 0.2658835
augmentation part -6.2162197 magnetization 0.2579332
Broyden mixing:
rms(total) = 0.27250E-01 rms(broyden)= 0.27248E-01
rms(prec ) = 0.35539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
7.1784 2.5485 2.5485 1.2700 0.9855 0.9855 0.9246 0.9246 0.6720 0.6198
0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13151.60410654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.74160255
PAW double counting = 13534.08739789 -12977.95051144
entropy T*S EENTRO = 0.04361858
eigenvalues EBANDS = -817.51442537
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.78923229 eV
energy without entropy = -181.83285087 energy(sigma->0) = -181.80377182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1365355E+00 (-0.1955603E-02)
number of electron 141.9999975 magnetization 0.1755996
augmentation part -6.2196082 magnetization 0.1678688
Broyden mixing:
rms(total) = 0.14035E-01 rms(broyden)= 0.14033E-01
rms(prec ) = 0.19833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
7.2402 2.8264 2.8264 1.4708 0.9766 0.9766 0.9818 0.9818 0.8118 0.6759
0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9243.43302835
-Hartree energ DENC = -13146.36367330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.95810961
PAW double counting = 13573.87157769 -13017.77236235
entropy T*S EENTRO = 0.04379037
eigenvalues EBANDS = -822.63738774
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.92576779 eV
energy without entropy = -181.96955816 energy(sigma->0) = -181.94036458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------