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 14:58:18
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 0.918 0.538 0.066- 19 2.31 3 2.41 14 2.43
2 0.847 0.308 0.387- 20 2.31 13 2.32 4 2.33 24 2.48
3 0.119 0.459 0.160- 8 2.34 17 2.37 7 2.39 1 2.41
4 0.131 0.310 0.310- 2 2.33 7 2.36 8 2.38 18 2.45
5 0.804 0.337 0.010- 7 2.37 10 2.38 14 2.38 23 2.40
6 0.937 0.460 0.507- 8 2.37 24 2.41 9 2.42 13 2.43
7 0.083 0.343 0.103- 21 2.35 4 2.36 5 2.37 3 2.39
8 0.157 0.427 0.366- 22 2.34 3 2.34 6 2.37 4 2.38
9 0.973 0.577 0.572- 27 2.34 6 2.42 11 2.44
10 0.762 0.257 0.847- 28 2.38 5 2.38 12 2.39 31 2.44
11 0.198 0.553 0.725- 35 1.54 25 2.35 16 2.36 9 2.44
12 0.000 0.229 0.714- 26 2.36 10 2.39 15 2.54
13 0.906 0.345 0.585- 31 2.30 2 2.32 15 2.37 6 2.43
14 0.847 0.447 0.924- 5 2.38 16 2.38 1 2.43 32 2.43
15 0.164 0.342 0.707- 29 2.36 13 2.37 16 2.42 26 2.50 12 2.54
16 0.117 0.448 0.815- 30 2.30 11 2.36 14 2.38 15 2.42
17 0.422 0.454 0.115- 30 2.30 19 2.31 3 2.37 23 2.45
18 0.328 0.235 0.426- 20 2.33 29 2.42 4 2.45
19 0.701 0.483 0.175- 1 2.31 17 2.31 24 2.35
20 0.562 0.287 0.327- 2 2.31 18 2.33 23 2.38
21 0.325 0.316 0.980- 26 2.34 7 2.35 30 2.36 23 2.37
22 0.436 0.427 0.454- 25 2.28 29 2.34 8 2.34 24 2.39
23 0.542 0.339 0.130- 21 2.37 20 2.38 5 2.40 17 2.45
24 0.719 0.423 0.362- 19 2.35 22 2.39 6 2.41 2 2.48
25 0.424 0.507 0.605- 33 1.70 22 2.28 11 2.35 32 2.59 27 2.59
26 0.269 0.239 0.820- 21 2.34 12 2.36 28 2.41 15 2.50
27 0.708 0.567 0.677- 33 1.68 34 1.69 9 2.34 25 2.59 32 2.64
28 0.539 0.219 0.711- 10 2.38 26 2.41 31 2.53
29 0.396 0.327 0.567- 22 2.34 15 2.36 18 2.42 31 2.42
30 0.379 0.427 0.911- 16 2.30 17 2.30 32 2.34 21 2.36
31 0.651 0.340 0.697- 13 2.30 32 2.36 29 2.42 10 2.44 28 2.53
32 0.610 0.450 0.775- 30 2.34 31 2.36 14 2.43 25 2.59 27 2.64
33 0.555 0.574 0.566- 27 1.68 25 1.70
34 0.637 0.616 0.794- 36 0.98 27 1.69
35 0.350 0.593 0.785- 11 1.54
36 0.675 0.609 0.879- 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)
0.917817690 0.538152110 0.065753070
0.846682310 0.307922960 0.386598720
0.118858630 0.459121610 0.159850170
0.131246340 0.310285240 0.310086490
0.804420220 0.336554160 0.009502570
0.937217790 0.460284940 0.507114600
0.083165810 0.342657070 0.103275850
0.156590850 0.426796370 0.366093630
0.973322150 0.577073930 0.571777220
0.762377610 0.257259140 0.846517980
0.198127980 0.553197900 0.725197610
0.000491990 0.229495250 0.713992270
0.906039340 0.345264000 0.585210540
0.847043520 0.446712040 0.923896570
0.163625520 0.341947750 0.706817370
0.116669650 0.448342340 0.814778420
0.421605050 0.454281260 0.115295100
0.327587660 0.235477990 0.426226740
0.701375230 0.482878590 0.174567040
0.562351980 0.286786540 0.326808230
0.325161160 0.315513800 0.979972460
0.435528750 0.427095020 0.454181220
0.541913150 0.338870260 0.129605190
0.718811890 0.423183500 0.362419180
0.424080250 0.507417330 0.605122100
0.268748790 0.238846840 0.820106570
0.708292320 0.567092780 0.676633540
0.538890590 0.218905840 0.711203730
0.396114670 0.326891710 0.567151380
0.379077180 0.427353120 0.910626060
0.651434530 0.339549100 0.696716920
0.609995490 0.450414240 0.775433390
0.554712800 0.573648190 0.566480120
0.636726220 0.616439660 0.794086320
0.349535350 0.592969420 0.784904000
0.675423150 0.608864020 0.879368070
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)
0.91781769 0.53815211 0.06575307
0.84668231 0.30792296 0.38659872
0.11885863 0.45912161 0.15985017
0.13124634 0.31028524 0.31008649
0.80442022 0.33655416 0.00950257
0.93721779 0.46028494 0.50711460
0.08316581 0.34265707 0.10327585
0.15659085 0.42679637 0.36609363
0.97332215 0.57707393 0.57177722
0.76237761 0.25725914 0.84651798
0.19812798 0.55319790 0.72519761
0.00049199 0.22949525 0.71399227
0.90603934 0.34526400 0.58521054
0.84704352 0.44671204 0.92389657
0.16362552 0.34194775 0.70681737
0.11666965 0.44834234 0.81477842
0.42160505 0.45428126 0.11529510
0.32758766 0.23547799 0.42622674
0.70137523 0.48287859 0.17456704
0.56235198 0.28678654 0.32680823
0.32516116 0.31551380 0.97997246
0.43552875 0.42709502 0.45418122
0.54191315 0.33887026 0.12960519
0.71881189 0.42318350 0.36241918
0.42408025 0.50741733 0.60512210
0.26874879 0.23884684 0.82010657
0.70829232 0.56709278 0.67663354
0.53889059 0.21890584 0.71120373
0.39611467 0.32689171 0.56715138
0.37907718 0.42735312 0.91062606
0.65143453 0.33954910 0.69671692
0.60999549 0.45041424 0.77543339
0.55471280 0.57364819 0.56648012
0.63672622 0.61643966 0.79408632
0.34953535 0.59296942 0.78490400
0.67542315 0.60886402 0.87936807
position of ions in cartesian coordinates (Angst):
7.03332874 10.58173875 0.71258312
6.48821121 6.05471995 4.18967084
0.91082557 9.02775413 1.73233785
1.00575383 6.10116970 3.36048791
6.16435259 6.61769810 0.10298182
7.18199365 9.05062880 5.49573277
0.63730792 6.73770023 1.11922724
1.19997134 8.39213970 3.96745185
7.45866497 11.34706239 6.19649840
5.84217586 5.05851220 9.17393544
1.51827452 10.87758563 7.85915505
0.00377017 4.51258805 7.73771987
6.94307007 6.78896056 6.34207878
6.49097920 8.78374351 10.01250734
1.25387872 6.72375280 7.65996361
0.89405119 8.81580027 8.82996558
3.23080166 8.93257784 1.24948298
2.51033700 4.63022727 4.61913000
5.37470853 9.49489000 1.89182840
4.30935946 5.63911241 3.54170576
2.49174249 6.20397940 10.62021634
3.33750036 8.39801209 4.92207997
4.15273466 6.66323981 1.40456514
5.50832739 8.32109948 3.92763088
3.24976936 9.97739770 6.55786553
2.05944885 4.69646930 8.88770813
5.42771488 11.15080204 7.33285360
4.12957248 4.30436742 7.70749973
3.03546633 6.42770438 6.14636696
2.90490634 8.40308713 9.86869137
4.99200795 6.67658791 7.55050241
4.67445644 8.85654024 8.40357326
4.25081966 11.27970172 6.13909235
4.87929670 12.12111468 8.60571991
2.67852434 11.65961700 8.50620872
5.17583514 11.97215411 9.52994041
--------------------------------------------------------------------------------------------------------
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 258499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3292. 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 1363
Maximum index for augmentation-charges 1484 (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) : 0.6651404E+03 (-0.4145839E+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 = 9490.13441351
-Hartree energ DENC = -13157.71874028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.70074398
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00171692
eigenvalues EBANDS = -206.60999440
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.14040836 eV
energy without entropy = 665.13869145 energy(sigma->0) = 665.13983606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.7501899E+03 (-0.7131589E+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 = 9490.13441351
-Hartree energ DENC = -13157.71874028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.70074398
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02226373
eigenvalues EBANDS = -956.77589097
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.04946886 eV
energy without entropy = -85.02720513 energy(sigma->0) = -85.04204761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.9015366E+02 (-0.8844913E+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 = 9490.13441351
-Hartree energ DENC = -13157.71874028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.70074398
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02932159
eigenvalues EBANDS = -1046.92249524
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.20313099 eV
energy without entropy = -175.17380940 energy(sigma->0) = -175.19335713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3232601E+01 (-0.3212743E+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 = 9490.13441351
-Hartree energ DENC = -13157.71874028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.70074398
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03257726
eigenvalues EBANDS = -1050.15184059
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.43573201 eV
energy without entropy = -178.40315475 energy(sigma->0) = -178.42487293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.1322399E+00 (-0.1321778E+00)
number of electron 142.0000023 magnetization 30.9788035
augmentation part -6.0902605 magnetization 28.8922751
Broyden mixing:
rms(total) = 0.28279E+01 rms(broyden)= 0.28274E+01
rms(prec ) = 0.29429E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13157.71874028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.70074398
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03269029
eigenvalues EBANDS = -1050.28396751
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.56797195 eV
energy without entropy = -178.53528166 energy(sigma->0) = -178.55707519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.3046395E+02 (-0.7786359E+01)
number of electron 142.0000027 magnetization 25.7275347
augmentation part -6.2408725 magnetization 23.3455772
Broyden mixing:
rms(total) = 0.17115E+01 rms(broyden)= 0.17113E+01
rms(prec ) = 0.17667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13264.51968875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.95808212
PAW double counting = 6679.24008663 -6121.75889811
entropy T*S EENTRO = -0.01756336
eigenvalues EBANDS = -934.68166248
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.10402590 eV
energy without entropy = -148.08646254 energy(sigma->0) = -148.09817145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.1657443E+01 (-0.1996613E+01)
number of electron 142.0000026 magnetization 21.5576256
augmentation part -6.4203193 magnetization 19.3566229
Broyden mixing:
rms(total) = 0.11624E+01 rms(broyden)= 0.11623E+01
rms(prec ) = 0.11936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
1.3508 0.7424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13333.61674680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.97027301
PAW double counting = 10255.36449187 -9699.03404075
entropy T*S EENTRO = -0.00926583
eigenvalues EBANDS = -868.08741697
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.76146920 eV
energy without entropy = -149.75220337 energy(sigma->0) = -149.75838059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.1105385E+01 (-0.2392757E+00)
number of electron 142.0000026 magnetization 16.2051479
augmentation part -6.3659027 magnetization 14.1921117
Broyden mixing:
rms(total) = 0.79902E+00 rms(broyden)= 0.79900E+00
rms(prec ) = 0.81210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.0456 1.0742 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13360.01824656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.21453316
PAW double counting = 12247.77406599 -11691.71937030
entropy T*S EENTRO = -0.00452294
eigenvalues EBANDS = -842.27602982
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.86685448 eV
energy without entropy = -150.86233154 energy(sigma->0) = -150.86534683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.6106507E+01 (-0.3857506E+00)
number of electron 142.0000027 magnetization 13.4702859
augmentation part -6.2247322 magnetization 12.0848964
Broyden mixing:
rms(total) = 0.59440E+00 rms(broyden)= 0.59433E+00
rms(prec ) = 0.60543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.3793 1.0492 0.7372 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13391.34553770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.83896422
PAW double counting = 13781.47596298 -13225.63640514
entropy T*S EENTRO = -0.01519096
eigenvalues EBANDS = -814.20500835
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.97336110 eV
energy without entropy = -156.95817014 energy(sigma->0) = -156.96829744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.3895988E+01 (-0.1128590E+00)
number of electron 142.0000027 magnetization 7.6755478
augmentation part -6.2143747 magnetization 6.6743610
Broyden mixing:
rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00
rms(prec ) = 0.48037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.8351 1.1783 1.1783 0.7729 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13410.54999794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.26825445
PAW double counting = 14257.30632791 -13701.58164151
entropy T*S EENTRO = -0.02535470
eigenvalues EBANDS = -797.34221026
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.86934867 eV
energy without entropy = -160.84399396 energy(sigma->0) = -160.86089710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.9851177E+01 (-0.7871965E+00)
number of electron 142.0000026 magnetization 3.7628519
augmentation part -6.2650546 magnetization 3.6697991
Broyden mixing:
rms(total) = 0.36519E+00 rms(broyden)= 0.36510E+00
rms(prec ) = 0.38161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
4.0435 1.8245 0.8229 0.8229 0.8530 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13435.62933559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.98936383
PAW double counting = 14601.75168845 -14046.00162142
entropy T*S EENTRO = 0.00503897
eigenvalues EBANDS = -777.44871412
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.72052523 eV
energy without entropy = -170.72556420 energy(sigma->0) = -170.72220489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.6394354E+01 (-0.5089206E+00)
number of electron 142.0000026 magnetization 1.9703171
augmentation part -6.2667255 magnetization 2.0252471
Broyden mixing:
rms(total) = 0.25983E+00 rms(broyden)= 0.25981E+00
rms(prec ) = 0.27984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
5.0564 2.3572 0.9661 0.9661 0.8860 0.6025 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13434.11679381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.15252533
PAW double counting = 14254.38273057 -13698.33867613
entropy T*S EENTRO = 0.03676040
eigenvalues EBANDS = -781.51815696
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.11487898 eV
energy without entropy = -177.15163938 energy(sigma->0) = -177.12713245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.3666186E+01 (-0.4000614E+00)
number of electron 142.0000026 magnetization 1.3745466
augmentation part -6.2141297 magnetization 1.3308785
Broyden mixing:
rms(total) = 0.10943E+00 rms(broyden)= 0.10930E+00
rms(prec ) = 0.12764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
5.8367 2.5175 0.9939 0.9939 0.9257 0.9257 0.6182 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13419.26021429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.20988857
PAW double counting = 13651.62238359 -13095.29990661
entropy T*S EENTRO = 0.03374977
eigenvalues EBANDS = -797.25897157
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.78106538 eV
energy without entropy = -180.81481515 energy(sigma->0) = -180.79231531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.1020705E+01 (-0.7714733E-01)
number of electron 142.0000026 magnetization 0.8888319
augmentation part -6.1928923 magnetization 0.8454118
Broyden mixing:
rms(total) = 0.85880E-01 rms(broyden)= 0.85847E-01
rms(prec ) = 0.10218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
6.2628 2.6176 1.5178 0.9641 0.9641 0.9220 0.7387 0.6207 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13410.96438639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.10087237
PAW double counting = 13510.72058047 -12954.36970173
entropy T*S EENTRO = 0.03324840
eigenvalues EBANDS = -805.71242103
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.80177035 eV
energy without entropy = -181.83501875 energy(sigma->0) = -181.81285315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.4624871E+00 (-0.2504625E-01)
number of electron 142.0000026 magnetization 0.4577308
augmentation part -6.2033458 magnetization 0.4274343
Broyden mixing:
rms(total) = 0.46453E-01 rms(broyden)= 0.46445E-01
rms(prec ) = 0.57665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
6.6686 2.6221 2.0956 1.0013 1.0013 0.9393 0.9393 0.6906 0.6181 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13401.04139701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.66594178
PAW double counting = 13504.15598853 -12947.80765615
entropy T*S EENTRO = 0.03305771
eigenvalues EBANDS = -815.53009105
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.26425746 eV
energy without entropy = -182.29731517 energy(sigma->0) = -182.27527670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.3324424E+00 (-0.1165617E-01)
number of electron 142.0000026 magnetization 0.3216061
augmentation part -6.2189207 magnetization 0.3081669
Broyden mixing:
rms(total) = 0.31077E-01 rms(broyden)= 0.31061E-01
rms(prec ) = 0.38785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
6.7587 2.6678 2.3700 0.9791 0.9791 1.0083 1.0083 0.8338 0.6078 0.6729
0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13393.91145583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.09235495
PAW double counting = 13540.49606825 -12984.17191637
entropy T*S EENTRO = 0.03306875
eigenvalues EBANDS = -822.54189200
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.59669986 eV
energy without entropy = -182.62976861 energy(sigma->0) = -182.60772278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.1253781E+00 (-0.2344687E-02)
number of electron 142.0000026 magnetization 0.2120118
augmentation part -6.2255166 magnetization 0.2036399
Broyden mixing:
rms(total) = 0.25688E-01 rms(broyden)= 0.25678E-01
rms(prec ) = 0.31145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
6.8107 3.0799 2.3866 1.4323 0.9967 0.9967 1.0210 0.8094 0.8094 0.6035
0.6363 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9490.13441351
-Hartree energ DENC = -13389.28494285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.30886860
PAW double counting = 13527.96098672 -12971.65848479
entropy T*S EENTRO = 0.03303348
eigenvalues EBANDS = -827.05558426
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.72207801 eV
energy without entropy = -182.75511149 energy(sigma->0) = -182.73308917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------