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 14:58:20
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 0.910 0.538 0.064- 19 2.31 3 2.42 14 2.43
2 0.845 0.308 0.385- 20 2.30 13 2.32 4 2.33 24 2.48
3 0.115 0.459 0.158- 8 2.35 17 2.37 7 2.39 1 2.42
4 0.129 0.311 0.309- 2 2.33 7 2.36 8 2.38 18 2.45
5 0.802 0.336 0.008- 14 2.36 7 2.37 10 2.38 23 2.39
6 0.931 0.460 0.507- 8 2.37 24 2.40 9 2.40 13 2.41
7 0.081 0.343 0.101- 21 2.35 4 2.36 5 2.37 3 2.39
8 0.152 0.428 0.365- 3 2.35 22 2.36 6 2.37 4 2.38
9 0.978 0.576 0.570- 27 2.30 11 2.40 6 2.40
10 0.760 0.257 0.845- 28 2.37 5 2.38 12 2.39 31 2.46
11 0.181 0.555 0.735- 25 2.32 16 2.35 9 2.40
12 0.999 0.228 0.712- 26 2.37 10 2.39 15 2.52
13 0.905 0.345 0.584- 31 2.30 2 2.32 15 2.37 6 2.41
14 0.848 0.445 0.922- 5 2.36 16 2.37 1 2.43 32 2.43
15 0.161 0.340 0.708- 29 2.35 13 2.37 16 2.38 26 2.48 12 2.52
16 0.111 0.446 0.808- 30 2.31 11 2.35 14 2.37 15 2.38
17 0.417 0.455 0.113- 19 2.30 30 2.31 3 2.37 23 2.46
18 0.326 0.236 0.424- 20 2.33 29 2.41 4 2.45
19 0.696 0.482 0.175- 17 2.30 1 2.31 24 2.35
20 0.561 0.288 0.325- 2 2.30 18 2.33 23 2.37
21 0.324 0.316 0.978- 26 2.34 7 2.35 23 2.37 30 2.37
22 0.430 0.430 0.458- 25 2.33 29 2.35 8 2.36 24 2.40
23 0.540 0.340 0.128- 20 2.37 21 2.37 5 2.39 17 2.46
24 0.712 0.423 0.364- 19 2.35 22 2.40 6 2.40 2 2.48
25 0.403 0.512 0.612- 33 1.71 11 2.32 22 2.33 27 2.60
26 0.266 0.238 0.820- 21 2.34 12 2.37 28 2.42 15 2.48
27 0.715 0.556 0.664- 33 1.66 34 1.98 9 2.30 32 2.55 25 2.60
28 0.536 0.219 0.711- 10 2.37 26 2.42 31 2.52
29 0.391 0.327 0.566- 22 2.35 15 2.35 18 2.41 31 2.42
30 0.373 0.428 0.908- 17 2.31 16 2.31 32 2.35 21 2.37
31 0.649 0.339 0.693- 13 2.30 32 2.36 29 2.42 10 2.46 28 2.52
32 0.610 0.449 0.775- 30 2.35 31 2.36 14 2.43 27 2.55
33 0.547 0.575 0.573- 27 1.66 25 1.71
34 0.622 0.615 0.797- 35 1.00 36 1.03 27 1.98
35 0.492 0.608 0.804- 34 1.00
36 0.673 0.604 0.883- 34 1.03
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)
0.910152920 0.537644290 0.063828270
0.844526060 0.308416850 0.385262850
0.114628580 0.459435640 0.158247900
0.128610290 0.311304440 0.308587270
0.802055650 0.335944610 0.008056540
0.931200030 0.459773460 0.507053170
0.080984140 0.342790360 0.101237080
0.152080230 0.427929530 0.365463890
0.978343440 0.575567620 0.569844730
0.760376950 0.256720600 0.844836720
0.180779250 0.555005180 0.734796660
0.998637290 0.228384120 0.711990480
0.905290240 0.345233540 0.584354450
0.847505540 0.445148970 0.922460230
0.160697370 0.340058090 0.707629240
0.111043970 0.446130720 0.808262810
0.417326130 0.454907500 0.113127310
0.326243520 0.236324030 0.423699970
0.696497870 0.481795630 0.175025740
0.560896640 0.288169850 0.324991640
0.323918620 0.315546510 0.978314170
0.429924920 0.429801430 0.458382690
0.540389620 0.339771210 0.128146810
0.712109500 0.422794710 0.363668030
0.402930270 0.511955300 0.611694660
0.265943930 0.237792780 0.819830680
0.714719630 0.555916000 0.664327550
0.536366970 0.218620260 0.710799680
0.391051590 0.327326920 0.565817970
0.373347120 0.428249630 0.907981120
0.648656700 0.338746480 0.693248490
0.609951480 0.449141740 0.774617770
0.547269590 0.574613180 0.572830620
0.621559910 0.614931080 0.797463380
0.492274580 0.607686140 0.804326630
0.672772980 0.603967640 0.883163180
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)
0.91015292 0.53764429 0.06382827
0.84452606 0.30841685 0.38526285
0.11462858 0.45943564 0.15824790
0.12861029 0.31130444 0.30858727
0.80205565 0.33594461 0.00805654
0.93120003 0.45977346 0.50705317
0.08098414 0.34279036 0.10123708
0.15208023 0.42792953 0.36546389
0.97834344 0.57556762 0.56984473
0.76037695 0.25672060 0.84483672
0.18077925 0.55500518 0.73479666
0.99863729 0.22838412 0.71199048
0.90529024 0.34523354 0.58435445
0.84750554 0.44514897 0.92246023
0.16069737 0.34005809 0.70762924
0.11104397 0.44613072 0.80826281
0.41732613 0.45490750 0.11312731
0.32624352 0.23632403 0.42369997
0.69649787 0.48179563 0.17502574
0.56089664 0.28816985 0.32499164
0.32391862 0.31554651 0.97831417
0.42992492 0.42980143 0.45838269
0.54038962 0.33977121 0.12814681
0.71210950 0.42279471 0.36366803
0.40293027 0.51195530 0.61169466
0.26594393 0.23779278 0.81983068
0.71471963 0.55591600 0.66432755
0.53636697 0.21862026 0.71079968
0.39105159 0.32732692 0.56581797
0.37334712 0.42824963 0.90798112
0.64865670 0.33874648 0.69324849
0.60995148 0.44914174 0.77461777
0.54726959 0.57461318 0.57283062
0.62155991 0.61493108 0.79746338
0.49227458 0.60768614 0.80432663
0.67277298 0.60396764 0.88316318
position of ions in cartesian coordinates (Angst):
6.97459284 10.57175344 0.69172356
6.47168765 6.06443136 4.17519367
0.87841027 9.03392893 1.71497364
0.98555351 6.12121033 3.34424048
6.14623265 6.60571246 0.08731082
7.13587895 9.04057152 5.49506704
0.62058956 6.74032113 1.09713256
1.16540601 8.41442114 3.96062720
7.49714362 11.31744367 6.17555550
5.82684461 5.04792283 9.15571519
1.38532947 10.91312235 7.96318245
7.65265742 4.49073979 7.71602595
6.93732964 6.78836162 6.33280111
6.49451970 8.75300871 9.99694135
1.23144002 6.68659623 7.66876206
0.85094105 8.77231296 8.75935422
3.19801187 8.94489166 1.22599007
2.50003672 4.64686303 4.59174674
5.33733283 9.47359565 1.89679945
4.29820704 5.66631258 3.52201890
2.48222078 6.20462258 10.60224502
3.29455765 8.45122850 4.96761239
4.14105970 6.68095528 1.38876030
5.45696631 8.31345466 3.94116499
3.08769495 10.06662826 6.62909407
2.03795493 4.67574321 8.88471824
5.47696800 10.93103190 7.19949038
4.11023373 4.29875203 7.70312094
2.99666744 6.43626196 6.13191645
2.86099632 8.42071530 9.84002747
4.97072116 6.66080591 7.51291413
4.67411919 8.83151895 8.39473417
4.19378160 11.29867642 6.20791436
4.76307575 12.09145132 8.64231799
3.77234933 11.94899334 8.71669681
5.15552662 11.87587610 9.57106900
--------------------------------------------------------------------------------------------------------
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 1355
Maximum index for augmentation-charges 1482 (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) : 0.6662891E+03 (-0.4131494E+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 = 9537.11459903
-Hartree energ DENC = -13203.82975220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45662086
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00141848
eigenvalues EBANDS = -206.57144259
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.28912148 eV
energy without entropy = 666.29053996 energy(sigma->0) = 666.28959431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.7517654E+03 (-0.7159596E+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 = 9537.11459903
-Hartree energ DENC = -13203.82975220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45662086
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01041421
eigenvalues EBANDS = -958.32782421
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.47625587 eV
energy without entropy = -85.46584166 energy(sigma->0) = -85.47278446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.8866569E+02 (-0.8701445E+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 = 9537.11459903
-Hartree energ DENC = -13203.82975220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45662086
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02784500
eigenvalues EBANDS = -1046.97608813
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14195058 eV
energy without entropy = -174.11410558 energy(sigma->0) = -174.13266891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3379147E+01 (-0.3359972E+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 = 9537.11459903
-Hartree energ DENC = -13203.82975220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45662086
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03089370
eigenvalues EBANDS = -1050.35218643
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.52109757 eV
energy without entropy = -177.49020388 energy(sigma->0) = -177.51079968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1420218E+00 (-0.1419487E+00)
number of electron 142.0000037 magnetization 30.9964914
augmentation part -6.1695216 magnetization 28.7464999
Broyden mixing:
rms(total) = 0.28221E+01 rms(broyden)= 0.28216E+01
rms(prec ) = 0.29357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13203.82975220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.45662086
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03100931
eigenvalues EBANDS = -1050.49409261
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.66311938 eV
energy without entropy = -177.63211006 energy(sigma->0) = -177.65278294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3037172E+02 (-0.7625896E+01)
number of electron 142.0000033 magnetization 26.1218859
augmentation part -6.3162422 magnetization 23.1030264
Broyden mixing:
rms(total) = 0.16674E+01 rms(broyden)= 0.16671E+01
rms(prec ) = 0.17314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9294
0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13307.21472238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.83596168
PAW double counting = 6610.42532462 -6052.90435256
entropy T*S EENTRO = -0.01529108
eigenvalues EBANDS = -938.31836791
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.29140318 eV
energy without entropy = -147.27611210 energy(sigma->0) = -147.28630615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.2599793E+01 (-0.1935775E+01)
number of electron 142.0000028 magnetization 21.8009484
augmentation part -6.4667938 magnetization 18.9813198
Broyden mixing:
rms(total) = 0.11468E+01 rms(broyden)= 0.11466E+01
rms(prec ) = 0.11825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
1.3433 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13372.48767949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.21469963
PAW double counting = 9814.20703304 -9257.74491384
entropy T*S EENTRO = -0.01931781
eigenvalues EBANDS = -875.20358620
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.89119610 eV
energy without entropy = -149.87187829 energy(sigma->0) = -149.88475683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.4665239E+00 (-0.3156581E+00)
number of electron 142.0000029 magnetization 16.4894509
augmentation part -6.4001953 magnetization 13.9731035
Broyden mixing:
rms(total) = 0.78367E+00 rms(broyden)= 0.78365E+00
rms(prec ) = 0.79883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.0850 0.9895 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13403.35635519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.98814949
PAW double counting = 11929.64926325 -11373.54429034
entropy T*S EENTRO = -0.01678813
eigenvalues EBANDS = -844.67336798
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.35772005 eV
energy without entropy = -150.34093192 energy(sigma->0) = -150.35212401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.5240753E+01 (-0.3450273E+00)
number of electron 142.0000030 magnetization 13.8206378
augmentation part -6.2742047 magnetization 12.1786305
Broyden mixing:
rms(total) = 0.59332E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.60472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.4360 0.9304 0.8002 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13436.98181969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.94182277
PAW double counting = 13576.04198150 -13020.20446083
entropy T*S EENTRO = -0.02203609
eigenvalues EBANDS = -814.06228344
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.59847350 eV
energy without entropy = -155.57643741 energy(sigma->0) = -155.59112813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.3477661E+01 (-0.1000833E+00)
number of electron 142.0000030 magnetization 7.7739954
augmentation part -6.2557333 magnetization 6.6197699
Broyden mixing:
rms(total) = 0.48283E+00 rms(broyden)= 0.48283E+00
rms(prec ) = 0.48962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.8361 1.1354 1.1354 0.7627 0.5951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13454.75932969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.20408723
PAW double counting = 13995.56797667 -13439.80952711
entropy T*S EENTRO = -0.02007004
eigenvalues EBANDS = -798.42306445
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.07613402 eV
energy without entropy = -159.05606398 energy(sigma->0) = -159.06944401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.9911420E+01 (-0.7879723E+00)
number of electron 142.0000028 magnetization 3.8787568
augmentation part -6.2920663 magnetization 3.7062569
Broyden mixing:
rms(total) = 0.36085E+00 rms(broyden)= 0.36076E+00
rms(prec ) = 0.37633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
4.1298 1.8341 0.8358 0.8358 0.7584 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13479.57849589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.94828649
PAW double counting = 14315.49552138 -13759.67570130
entropy T*S EENTRO = 0.00277664
eigenvalues EBANDS = -778.85533667
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.98755451 eV
energy without entropy = -168.99033116 energy(sigma->0) = -168.98848006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.6367736E+01 (-0.5033658E+00)
number of electron 142.0000028 magnetization 2.3828263
augmentation part -6.2998014 magnetization 2.4314778
Broyden mixing:
rms(total) = 0.28209E+00 rms(broyden)= 0.28207E+00
rms(prec ) = 0.30365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
4.8216 2.3569 0.9703 0.9703 0.8331 0.5961 0.6825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13480.79954022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.88270524
PAW double counting = 14084.95380022 -13528.87887977
entropy T*S EENTRO = 0.03524497
eigenvalues EBANDS = -780.35517785
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.35529007 eV
energy without entropy = -175.39053503 energy(sigma->0) = -175.36703839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.3828239E+01 (-0.3911678E+00)
number of electron 142.0000028 magnetization 1.5955444
augmentation part -6.2569931 magnetization 1.5480550
Broyden mixing:
rms(total) = 0.12371E+00 rms(broyden)= 0.12362E+00
rms(prec ) = 0.14107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
5.6648 2.5778 1.0325 1.0325 0.9001 0.9001 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13465.14829680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.07184430
PAW double counting = 13464.07426202 -12907.72674576
entropy T*S EENTRO = 0.03751226
eigenvalues EBANDS = -796.92038395
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.18352871 eV
energy without entropy = -179.22104097 energy(sigma->0) = -179.19603280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1445745E+01 (-0.1297814E+00)
number of electron 142.0000029 magnetization 1.0529146
augmentation part -6.2260427 magnetization 0.9985516
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10511E+00
rms(prec ) = 0.12089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
6.1499 2.6933 1.5257 0.9644 0.9644 0.9063 0.6968 0.6284 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13454.15012141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.33931369
PAW double counting = 13252.46785210 -12696.05024966
entropy T*S EENTRO = 0.03662187
eigenvalues EBANDS = -808.16603042
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.62927339 eV
energy without entropy = -180.66589525 energy(sigma->0) = -180.64148067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.5459628E+00 (-0.3199982E-01)
number of electron 142.0000029 magnetization 0.5507815
augmentation part -6.2305626 magnetization 0.5130546
Broyden mixing:
rms(total) = 0.62575E-01 rms(broyden)= 0.62568E-01
rms(prec ) = 0.74565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
6.6659 2.6007 2.0167 1.0331 1.0331 0.8654 0.8654 0.7351 0.6091 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13445.07291066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.92024285
PAW double counting = 13242.58642564 -12686.17177701
entropy T*S EENTRO = 0.03626219
eigenvalues EBANDS = -817.20496135
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.17523622 eV
energy without entropy = -181.21149841 energy(sigma->0) = -181.18732361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.2928812E+00 (-0.1679906E-01)
number of electron 142.0000029 magnetization 0.3706093
augmentation part -6.2511737 magnetization 0.3533596
Broyden mixing:
rms(total) = 0.39233E-01 rms(broyden)= 0.39195E-01
rms(prec ) = 0.48297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
6.7968 2.4367 2.4367 1.0073 1.0073 1.0550 1.0550 0.7439 0.7439 0.6009
0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13439.22470171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.22210177
PAW double counting = 13300.20565637 -12743.82629052
entropy T*S EENTRO = 0.03620495
eigenvalues EBANDS = -823.00885258
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.46811744 eV
energy without entropy = -181.50432239 energy(sigma->0) = -181.48018576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2079662E+00 (-0.4324542E-02)
number of electron 142.0000029 magnetization 0.2398879
augmentation part -6.2581292 magnetization 0.2293504
Broyden mixing:
rms(total) = 0.26483E-01 rms(broyden)= 0.26473E-01
rms(prec ) = 0.32746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
6.8387 2.9770 2.4878 1.3290 1.0186 1.0186 1.0008 0.7902 0.7902 0.5986
0.6424 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9537.11459903
-Hartree energ DENC = -13433.24681121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.54587331
PAW double counting = 13293.15201196 -12736.78998545
entropy T*S EENTRO = 0.03616951
eigenvalues EBANDS = -828.85356294
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.67608360 eV
energy without entropy = -181.71225312 energy(sigma->0) = -181.68814011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------