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 2024.09.04 20:47:23
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 0.801 0.557 0.029- 36 1.69 3 2.18 19 2.50
2 0.885 0.210 0.366- 33 2.19
3 0.989 0.479 0.080- 1 2.18 17 2.36 8 2.37 7 2.44
4 0.077 0.322 0.172- 33 1.85 7 2.34 18 2.39 22 2.40 8 2.53 24 2.64
5 0.707 0.403 0.842- 19 2.48 10 2.55 7 2.62
6 0.679 0.455 0.365- 9 2.40 13 2.60 8 2.64
7 0.963 0.366 0.988- 21 2.20 4 2.34 3 2.44 5 2.62
8 0.998 0.432 0.281- 3 2.37 4 2.53 24 2.59 6 2.64
9 0.478 0.540 0.436- 32 2.34 14 2.37 6 2.40
10 0.673 0.292 0.723- 5 2.55 28 2.57
11 0.368 0.950 0.091-
12 0.916 0.175 0.638-
13 0.775 0.365 0.526- 15 2.32 31 2.59 6 2.60
14 0.586 0.509 0.633- 31 2.23 9 2.37
15 0.016 0.331 0.641- 13 2.32 29 2.53
16 0.989 0.530 0.639-
17 0.296 0.470 0.064- 22 2.22 3 2.36 30 2.65
18 0.302 0.261 0.276- 33 2.20 20 2.29 4 2.39 29 2.49 22 2.59
19 0.641 0.447 0.051- 23 2.26 24 2.46 5 2.48 1 2.50
20 0.572 0.303 0.226- 24 1.77 18 2.29 22 2.33 23 2.63
21 0.209 0.332 0.902- 7 2.20 23 2.39 26 2.42 30 2.51
22 0.351 0.382 0.186- 23 2.14 17 2.22 20 2.33 4 2.40 18 2.59
23 0.471 0.355 0.014- 22 2.14 19 2.26 21 2.39 20 2.63
24 0.747 0.359 0.192- 20 1.77 19 2.46 8 2.59 4 2.64
25 0.303 0.156 0.077-
26 0.156 0.223 0.805- 21 2.42 28 2.51
27 0.071 0.869 0.603-
28 0.411 0.218 0.659- 26 2.51 10 2.57
29 0.237 0.326 0.468- 33 2.10 18 2.49 15 2.53
30 0.232 0.452 0.827- 21 2.51 17 2.65
31 0.485 0.403 0.626- 14 2.23 13 2.59
32 0.212 0.589 0.378- 9 2.34
33 0.047 0.300 0.336- 4 1.85 29 2.10 2 2.19 18 2.20
34 0.221 0.767 0.034-
35 0.469 0.143 0.202-
36 0.860 0.542 0.177- 1 1.69
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)
0.800572530 0.557237380 0.029153580
0.884827660 0.210118610 0.365772070
0.988538790 0.478707230 0.080182800
0.077067090 0.322493780 0.171955220
0.707300480 0.403241940 0.842182180
0.678565600 0.454885300 0.364544370
0.963345180 0.366019900 0.987734010
0.997523770 0.431741500 0.281374420
0.477858950 0.539781470 0.435501180
0.672550930 0.292154230 0.723137690
0.368160920 0.949772780 0.091214820
0.916181790 0.174543600 0.638382640
0.775424890 0.364711380 0.525692860
0.586175420 0.508971730 0.633042020
0.015956930 0.331425990 0.640804170
0.989425070 0.530058140 0.639104390
0.295531640 0.470082470 0.064388740
0.301700290 0.261036180 0.275937190
0.640607490 0.447121300 0.050985990
0.571508340 0.303249690 0.226090790
0.208864890 0.331775050 0.902013640
0.350874220 0.381554980 0.185901500
0.471176640 0.355148000 0.014133690
0.746533470 0.358711590 0.192382780
0.302979380 0.156214250 0.076953150
0.155917310 0.222877330 0.804663570
0.071400350 0.869359420 0.602999080
0.411096120 0.217802540 0.659364840
0.237197310 0.325804160 0.467527280
0.232307730 0.451938960 0.826552960
0.484859220 0.402797280 0.626454880
0.212457170 0.589343220 0.378408420
0.046954060 0.300459510 0.336227940
0.221476370 0.766815910 0.034070460
0.468554950 0.143140710 0.201991180
0.859590650 0.542448140 0.176544680
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.80057253 0.55723738 0.02915358
0.88482766 0.21011861 0.36577207
0.98853879 0.47870723 0.08018280
0.07706709 0.32249378 0.17195522
0.70730048 0.40324194 0.84218218
0.67856560 0.45488530 0.36454437
0.96334518 0.36601990 0.98773401
0.99752377 0.43174150 0.28137442
0.47785895 0.53978147 0.43550118
0.67255093 0.29215423 0.72313769
0.36816092 0.94977278 0.09121482
0.91618179 0.17454360 0.63838264
0.77542489 0.36471138 0.52569286
0.58617542 0.50897173 0.63304202
0.01595693 0.33142599 0.64080417
0.98942507 0.53005814 0.63910439
0.29553164 0.47008247 0.06438874
0.30170029 0.26103618 0.27593719
0.64060749 0.44712130 0.05098599
0.57150834 0.30324969 0.22609079
0.20886489 0.33177505 0.90201364
0.35087422 0.38155498 0.18590150
0.47117664 0.35514800 0.01413369
0.74653347 0.35871159 0.19238278
0.30297938 0.15621425 0.07695315
0.15591731 0.22287733 0.80466357
0.07140035 0.86935942 0.60299908
0.41109612 0.21780254 0.65936484
0.23719731 0.32580416 0.46752728
0.23230773 0.45193896 0.82655296
0.48485922 0.40279728 0.62645488
0.21245717 0.58934322 0.37840842
0.04695406 0.30045951 0.33622794
0.22147637 0.76681591 0.03407046
0.46855495 0.14314071 0.20199118
0.85959065 0.54244814 0.17654468
position of ions in cartesian coordinates (Angst):
6.13486735 10.95701433 0.31594493
6.78052284 4.13158324 3.96396702
7.57527160 9.41286813 0.86896185
0.59057282 6.34122745 1.86352343
5.42011431 7.92898659 9.12694725
5.19991605 8.94445514 3.95066212
7.38221045 7.19708590 10.70433028
7.64412440 8.48937629 3.04932775
3.66188092 10.61377702 4.71963952
5.15382503 5.74465784 7.83683116
2.82125395 18.67547715 0.98851872
7.02079267 3.43206826 6.91831865
5.94215847 7.17135634 5.69707020
4.49192086 10.00796202 6.86044096
0.12227955 6.51686238 6.94456140
7.58206325 10.42258621 6.92614044
2.26468851 9.24327862 0.69779752
2.31195949 5.13278051 2.99040307
4.90903926 8.79179083 0.55254843
4.37952556 5.96282898 2.45020467
1.60055254 6.52372599 9.77535634
2.68878424 7.50255373 2.01466289
3.61067371 6.98331064 0.15317047
5.72076063 7.05338187 2.08490221
2.32176129 3.07165642 0.83396129
1.19480994 4.38245923 8.72034832
0.54714802 17.09430121 6.53485781
3.15027068 4.28267312 7.14570821
1.81766671 6.40631978 5.06671469
1.78019737 8.88652096 8.95756933
3.71552469 7.92024320 6.78905441
1.62808054 11.58831467 4.10091043
0.35981366 5.90796539 3.64378961
1.69719557 15.07797792 0.36923043
3.59058344 2.81459009 2.18903094
6.58712911 10.66621202 1.91326060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396813. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3283. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 1353
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 : 3456
total energy-change (2. order) : 0.5661235E+03 (-0.4073420E+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 = 5142.32086004
-Hartree energ DENC = -8912.93882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.66857476
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00848105
eigenvalues EBANDS = -189.63221442
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.12348138 eV
energy without entropy = 566.11500033 energy(sigma->0) = 566.12065436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.6294213E+03 (-0.5865074E+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 = 5142.32086004
-Hartree energ DENC = -8912.93882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.66857476
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01031905
eigenvalues EBANDS = -819.03476322
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29786752 eV
energy without entropy = -63.28754847 energy(sigma->0) = -63.29442784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.8309169E+02 (-0.8037232E+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 = 5142.32086004
-Hartree energ DENC = -8912.93882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.66857476
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02304039
eigenvalues EBANDS = -902.11373380
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.38955944 eV
energy without entropy = -146.36651905 energy(sigma->0) = -146.38187931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.3749744E+01 (-0.3706580E+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 = 5142.32086004
-Hartree energ DENC = -8912.93882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.66857476
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02277984
eigenvalues EBANDS = -905.86373858
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.13930368 eV
energy without entropy = -150.11652383 energy(sigma->0) = -150.13171040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5148
total energy-change (2. order) :-0.1635336E+00 (-0.1633987E+00)
number of electron 141.9999971 magnetization 31.8217394
augmentation part -6.5472449 magnetization 23.9007998
Broyden mixing:
rms(total) = 0.26921E+01 rms(broyden)= 0.26917E+01
rms(prec ) = 0.32677E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -8912.93882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.66857476
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.02278805
eigenvalues EBANDS = -906.02726397
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.30283727 eV
energy without entropy = -150.28004922 energy(sigma->0) = -150.29524126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1481403E+01 (-0.1153436E+02)
number of electron 141.9999998 magnetization 30.5957081
augmentation part -7.7028023 magnetization 20.5864322
Broyden mixing:
rms(total) = 0.36035E+01 rms(broyden)= 0.36022E+01
rms(prec ) = 0.47420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9135.48392076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.54110945
PAW double counting = 5759.20686206 -5201.34271920
entropy T*S EENTRO = -0.00760988
eigenvalues EBANDS = -695.43116603
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.82143443 eV
energy without entropy = -148.81382455 energy(sigma->0) = -148.81889780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.2402544E+02 (-0.3154299E+01)
number of electron 141.9999976 magnetization 27.9902914
augmentation part -6.6111269 magnetization 17.5268169
Broyden mixing:
rms(total) = 0.17527E+01 rms(broyden)= 0.17507E+01
rms(prec ) = 0.21402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
0.9828 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9033.82340687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.18621169
PAW double counting = 6297.48079864 -5739.34277820
entropy T*S EENTRO = 0.02400030
eigenvalues EBANDS = -771.72662648
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.79599547 eV
energy without entropy = -124.81999577 energy(sigma->0) = -124.80399557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.5677356E+01 (-0.1848610E+01)
number of electron 141.9999977 magnetization 27.2087157
augmentation part -6.6701583 magnetization 15.3957124
Broyden mixing:
rms(total) = 0.12811E+01 rms(broyden)= 0.12811E+01
rms(prec ) = 0.16947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.0735 0.3076 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9055.67427420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.33055605
PAW double counting = 7773.46729785 -7215.57263587
entropy T*S EENTRO = -0.08684388
eigenvalues EBANDS = -745.69985645
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11863978 eV
energy without entropy = -119.03179590 energy(sigma->0) = -119.08969182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.1818427E+01 (-0.4051738E+01)
number of electron 141.9999997 magnetization 24.4585381
augmentation part -7.7845322 magnetization 12.4825332
Broyden mixing:
rms(total) = 0.24340E+01 rms(broyden)= 0.24318E+01
rms(prec ) = 0.30848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.3045 0.7420 0.2530 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9040.53635957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.30077642
PAW double counting = 8105.57802323 -7547.75960892
entropy T*S EENTRO = 0.02212439
eigenvalues EBANDS = -762.71869823
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.93706669 eV
energy without entropy = -120.95919108 energy(sigma->0) = -120.94444149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.4152269E-01 (-0.4848249E+01)
number of electron 141.9999976 magnetization 23.3681075
augmentation part -6.6591530 magnetization 11.7594469
Broyden mixing:
rms(total) = 0.11270E+01 rms(broyden)= 0.11239E+01
rms(prec ) = 0.15081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.4457 0.8274 0.4787 0.2328 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9071.52812455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.70224270
PAW double counting = 9406.02353774 -8848.29700415
entropy T*S EENTRO = -0.02020128
eigenvalues EBANDS = -732.23278328
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.97858939 eV
energy without entropy = -120.95838810 energy(sigma->0) = -120.97185562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.2367153E+01 (-0.9591658E+00)
number of electron 141.9999975 magnetization 21.5040575
augmentation part -6.7034047 magnetization 10.0398648
Broyden mixing:
rms(total) = 0.91721E+00 rms(broyden)= 0.91683E+00
rms(prec ) = 0.11423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.8598 0.8026 0.5563 0.2610 0.2610 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9071.88495552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.03389492
PAW double counting = 9723.57147881 -9165.91098794
entropy T*S EENTRO = 0.03402300
eigenvalues EBANDS = -730.16532845
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.61143617 eV
energy without entropy = -118.64545918 energy(sigma->0) = -118.62277718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.5873786E+01 (-0.1237756E+01)
number of electron 141.9999997 magnetization 20.5289686
augmentation part -7.9109227 magnetization 8.4750849
Broyden mixing:
rms(total) = 0.27914E+01 rms(broyden)= 0.27900E+01
rms(prec ) = 0.34198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
2.0045 0.8858 0.6165 0.2835 0.2577 0.2577 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9087.98165261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.00420125
PAW double counting = 10125.42109267 -9567.87462431
entropy T*S EENTRO = -0.03825489
eigenvalues EBANDS = -718.78581015
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.48522171 eV
energy without entropy = -124.44696682 energy(sigma->0) = -124.47247008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1824347E+01 (-0.3730986E+00)
number of electron 141.9999978 magnetization 19.3381186
augmentation part -6.7910796 magnetization 9.1379118
Broyden mixing:
rms(total) = 0.68190E+00 rms(broyden)= 0.67879E+00
rms(prec ) = 0.81043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
2.1156 0.7237 0.7237 0.2850 0.2850 0.2734 0.2330 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9083.31749506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.93185768
PAW double counting = 10241.65480254 -9684.06981806
entropy T*S EENTRO = 0.00245445
eigenvalues EBANDS = -720.77718958
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.66087455 eV
energy without entropy = -122.66332900 energy(sigma->0) = -122.66169270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.2137722E+01 (-0.8196747E-01)
number of electron 141.9999978 magnetization 17.7278717
augmentation part -6.7702302 magnetization 8.2195623
Broyden mixing:
rms(total) = 0.67197E+00 rms(broyden)= 0.67172E+00
rms(prec ) = 0.80363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.2140 0.8780 0.8780 0.6819 0.6819 0.2745 0.2518 0.2518 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9080.91887481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.93330835
PAW double counting = 10306.86162337 -9749.24687421
entropy T*S EENTRO = 0.00709201
eigenvalues EBANDS = -724.34648376
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.79859693 eV
energy without entropy = -124.80568893 energy(sigma->0) = -124.80096093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) :-0.2842316E+01 (-0.1445348E+00)
number of electron 141.9999976 magnetization 15.6277206
augmentation part -6.7122958 magnetization 6.7428375
Broyden mixing:
rms(total) = 0.73816E+00 rms(broyden)= 0.73792E+00
rms(prec ) = 0.89045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.3561 1.0423 0.8143 0.8143 0.6630 0.6630 0.2729 0.2521 0.2521 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9078.51955563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.45149344
PAW double counting = 10270.94387719 -9713.31770407
entropy T*S EENTRO = 0.01033721
eigenvalues EBANDS = -728.08460328
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.64091318 eV
energy without entropy = -127.65125039 energy(sigma->0) = -127.64435892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.3008428E+01 (-0.1818820E+00)
number of electron 141.9999976 magnetization 14.7253568
augmentation part -6.6506621 magnetization 6.6621601
Broyden mixing:
rms(total) = 0.91552E+00 rms(broyden)= 0.91513E+00
rms(prec ) = 0.11042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.4977 0.7409 0.7409 0.9502 0.8699 0.6681 0.4448 0.2734 0.2517 0.2517
0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5142.32086004
-Hartree energ DENC = -9075.63688529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.12400395
PAW double counting = 10187.89593089 -9630.22211327
entropy T*S EENTRO = -0.02426041
eigenvalues EBANDS = -732.31623788
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.64934108 eV
energy without entropy = -130.62508067 energy(sigma->0) = -130.64125427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------