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 2024.08.20 23:28:06
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.358 0.502 0.494- 3 1.61 4 1.66 2 1.66 5 1.66
2 0.344 0.571 0.410- 6 1.42 1 1.66
3 0.435 0.508 0.527- 1 1.61
4 0.328 0.402 0.468- 8 1.42 1 1.66
5 0.306 0.527 0.578- 9 1.42 1 1.66
6 0.281 0.587 0.366- 12 1.10 11 1.10 10 1.10 2 1.42
7 0.549 0.444 0.592- 13 1.08 14 1.09 15 1.09
8 0.351 0.350 0.395- 16 1.10 18 1.10 17 1.10 4 1.42
9 0.305 0.610 0.622- 21 1.10 19 1.10 20 1.10 5 1.42
10 0.264 0.528 0.328- 6 1.10
11 0.241 0.604 0.413- 6 1.10
12 0.288 0.643 0.320- 6 1.10
13 0.510 0.396 0.579- 7 1.08
14 0.597 0.438 0.561- 7 1.09
15 0.543 0.490 0.648- 7 1.09
16 0.323 0.287 0.394- 8 1.10
17 0.343 0.385 0.331- 8 1.10
18 0.405 0.335 0.401- 8 1.10
19 0.351 0.621 0.660- 9 1.10
20 0.298 0.666 0.576- 9 1.10
21 0.263 0.608 0.670- 9 1.10
22 0.632 0.595 0.531-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.357917720 0.501648460 0.494064100
0.343585790 0.570539090 0.409577890
0.434681560 0.508147680 0.526557910
0.328306790 0.401662700 0.467980980
0.306356050 0.526581870 0.577550030
0.281331150 0.586632160 0.366317650
0.548589940 0.444092120 0.592233590
0.351038810 0.350036550 0.394804900
0.304620920 0.609659320 0.622484180
0.264486810 0.528200850 0.327687470
0.241085580 0.604142410 0.413483640
0.288232440 0.642604380 0.319932040
0.509510800 0.395846060 0.578728640
0.597450440 0.438408900 0.560997450
0.542655560 0.489546970 0.648213630
0.323015000 0.287032980 0.394066540
0.342924350 0.384585980 0.330749990
0.404780880 0.335150390 0.401057070
0.351364280 0.620735670 0.659769680
0.297600400 0.665794680 0.575886310
0.262717480 0.608095400 0.669849330
0.632499540 0.595068630 0.531240390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35791772 0.50164846 0.49406410
0.34358579 0.57053909 0.40957789
0.43468156 0.50814768 0.52655791
0.32830679 0.40166270 0.46798098
0.30635605 0.52658187 0.57755003
0.28133115 0.58663216 0.36631765
0.54858994 0.44409212 0.59223359
0.35103881 0.35003655 0.39480490
0.30462092 0.60965932 0.62248418
0.26448681 0.52820085 0.32768747
0.24108558 0.60414241 0.41348364
0.28823244 0.64260438 0.31993204
0.50951080 0.39584606 0.57872864
0.59745044 0.43840890 0.56099745
0.54265556 0.48954697 0.64821363
0.32301500 0.28703298 0.39406654
0.34292435 0.38458598 0.33074999
0.40478088 0.33515039 0.40105707
0.35136428 0.62073567 0.65976968
0.29760040 0.66579468 0.57588631
0.26271748 0.60809540 0.66984933
0.63249954 0.59506863 0.53124039
position of ions in cartesian coordinates (Angst):
7.15835440 7.52472690 7.41096150
6.87171580 8.55808635 6.14366835
8.69363120 7.62221520 7.89836865
6.56613580 6.02494050 7.01971470
6.12712100 7.89872805 8.66325045
5.62662300 8.79948240 5.49476475
10.97179880 6.66138180 8.88350385
7.02077620 5.25054825 5.92207350
6.09241840 9.14488980 9.33726270
5.28973620 7.92301275 4.91531205
4.82171160 9.06213615 6.20225460
5.76464880 9.63906570 4.79898060
10.19021600 5.93769090 8.68092960
11.94900880 6.57613350 8.41496175
10.85311120 7.34320455 9.72320445
6.46030000 4.30549470 5.91099810
6.85848700 5.76878970 4.96124985
8.09561760 5.02725585 6.01585605
7.02728560 9.31103505 9.89654520
5.95200800 9.98692020 8.63829465
5.25434960 9.12143100 10.04773995
12.64999080 8.92602945 7.96860585
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 353708. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2077. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 67. kBytes
wavefun : 26255. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1493
Maximum index for augmentation-charges 2262 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5166934E+03 (-0.1201278E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5558.50721124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.57334611
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05255020
eigenvalues EBANDS = -310.48730273
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.69337832 eV
energy without entropy = 516.74592852 energy(sigma->0) = 516.71089505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3550658E+03 (-0.3347805E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5558.50721124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.57334611
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01355708
eigenvalues EBANDS = -665.59205520
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.62761897 eV
energy without entropy = 161.64117605 energy(sigma->0) = 161.63213800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2413208E+03 (-0.2371128E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5558.50721124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.57334611
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05593774
eigenvalues EBANDS = -906.87052419
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.69323067 eV
energy without entropy = -79.63729294 energy(sigma->0) = -79.67458476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
59020740
-Hartree energ DENC = -5703.23888571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.87633358
PAW double counting = 3019.36320995 -3012.98972339
entropy T*S EENTRO = -0.07117468
eigenvalues EBANDS = -804.31267269
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.21138129 eV
energy without entropy = -116.14020661 energy(sigma->0) = -116.18765640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.2279244E+01 (-0.2407791E+01)
number of electron 57.0000045 magnetization
augmentation part 3.1550215 magnetization
Broyden mixing:
rms(total) = 0.84374E+00 rms(broyden)= 0.84267E+00
rms(prec ) = 0.94860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
1.6001 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5707.69642461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.79254287
PAW double counting = 3582.38075087 -3575.85424741
entropy T*S EENTRO = -0.05608034
eigenvalues EBANDS = -798.66020983
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.93213680 eV
energy without entropy = -113.87605646 energy(sigma->0) = -113.91344335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1231256E+01 (-0.1082394E+01)
number of electron 57.0000038 magnetization
augmentation part 2.8585232 magnetization
Broyden mixing:
rms(total) = 0.66739E+00 rms(broyden)= 0.66642E+00
rms(prec ) = 0.77434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
1.5946 1.3370 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5763.23272699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.45813250
PAW double counting = 4523.74233285 -4517.45164116
entropy T*S EENTRO = -0.07249339
eigenvalues EBANDS = -744.30601668
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.70088121 eV
energy without entropy = -112.62838782 energy(sigma->0) = -112.67671674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4704985E-01 (-0.1310758E+01)
number of electron 57.0000044 magnetization
augmentation part 3.1413165 magnetization
Broyden mixing:
rms(total) = 0.54662E+00 rms(broyden)= 0.54560E+00
rms(prec ) = 0.67663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.0260 1.1358 0.6418 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5757.50577450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.65087072
PAW double counting = 4759.33439082 -4752.85280624
entropy T*S EENTRO = -0.05635349
eigenvalues EBANDS = -750.38569030
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.65383136 eV
energy without entropy = -112.59747786 energy(sigma->0) = -112.63504686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5446055E+00 (-0.3164422E+00)
number of electron 57.0000043 magnetization
augmentation part 3.1117552 magnetization
Broyden mixing:
rms(total) = 0.33435E+00 rms(broyden)= 0.33402E+00
rms(prec ) = 0.41802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9367
2.1783 1.1700 0.5597 0.3877 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5774.62325127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.29326003
PAW double counting = 4950.83051108 -4944.40353641
entropy T*S EENTRO = -0.00594788
eigenvalues EBANDS = -733.36179306
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.10922586 eV
energy without entropy = -112.10327798 energy(sigma->0) = -112.10724323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1304910E+00 (-0.8900979E-01)
number of electron 57.0000041 magnetization
augmentation part 2.9744092 magnetization
Broyden mixing:
rms(total) = 0.15598E+00 rms(broyden)= 0.15443E+00
rms(prec ) = 0.18004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
2.1046 1.4880 0.8029 0.8029 0.3104 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5781.41147547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.54262010
PAW double counting = 5007.20776346 -5000.79741660
entropy T*S EENTRO = -0.06064144
eigenvalues EBANDS = -726.62111654
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.97873484 eV
energy without entropy = -111.91809340 energy(sigma->0) = -111.95852103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2246697E-01 (-0.5580860E-01)
number of electron 57.0000042 magnetization
augmentation part 3.0546192 magnetization
Broyden mixing:
rms(total) = 0.21530E+00 rms(broyden)= 0.21493E+00
rms(prec ) = 0.26925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.1182 1.7688 0.9088 0.6483 0.6483 0.3024 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5785.00524295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.59448108
PAW double counting = 4997.31779480 -4990.87653527
entropy T*S EENTRO = -0.03289533
eigenvalues EBANDS = -723.16033580
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.00120182 eV
energy without entropy = -111.96830649 energy(sigma->0) = -111.99023671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5663664E-02 (-0.9199648E-01)
number of electron 57.0000041 magnetization
augmentation part 2.9252958 magnetization
Broyden mixing:
rms(total) = 0.26785E+00 rms(broyden)= 0.26707E+00
rms(prec ) = 0.33295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
2.1600 1.6545 0.9635 0.6964 0.6964 0.3527 0.3072 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5790.79080612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.71389848
PAW double counting = 5004.99307338 -4998.55096337
entropy T*S EENTRO = -0.05841183
eigenvalues EBANDS = -717.46386035
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.99553815 eV
energy without entropy = -111.93712632 energy(sigma->0) = -111.97606754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3414260E-01 (-0.1116434E-01)
number of electron 57.0000041 magnetization
augmentation part 2.9596984 magnetization
Broyden mixing:
rms(total) = 0.15762E+00 rms(broyden)= 0.15751E+00
rms(prec ) = 0.19288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
2.1647 1.5470 0.8482 0.8482 0.7729 0.3901 0.3901 0.2690 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5790.68084239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.72032554
PAW double counting = 5005.19840743 -4998.75234355
entropy T*S EENTRO = -0.06511780
eigenvalues EBANDS = -717.54335644
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.96139556 eV
energy without entropy = -111.89627776 energy(sigma->0) = -111.93968962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
0422444
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.95937995 eV
energy without entropy = -111.89422019 energy(sigma->0) = -111.93766003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6272325E-02 (-0.7944135E-03)
number of electron 57.0000041 magnetization
augmentation part 2.9788135 magnetization
Broyden mixing:
rms(total) = 0.66236E-01 rms(broyden)= 0.66209E-01
rms(prec ) = 0.83441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
3.7976 2.4156 1.7464 1.4057 0.9016 0.9016 0.8778 0.5755 0.5755 0.3979
0.3979 0.2765 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5803.57643028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.88854254
PAW double counting = 4981.98314911 -4975.51769012
entropy T*S EENTRO = -0.06485524
eigenvalues EBANDS = -704.83989994
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.96565228 eV
energy without entropy = -111.90079704 energy(sigma->0) = -111.94403387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1372455E-01 (-0.1291123E-01)
number of electron 57.0000042 magnetization
augmentation part 3.0384056 magnetization
Broyden mixing:
rms(total) = 0.13704E+00 rms(broyden)= 0.13665E+00
rms(prec ) = 0.16987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
4.5078 2.3876 2.1566 1.3583 0.7821 0.7821 0.8116 0.8116 0.5710 0.5710
0.3910 0.3910 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5804.72361347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.87638009
PAW double counting = 4980.93663919 -4974.46149145
entropy T*S EENTRO = -0.04516550
eigenvalues EBANDS = -703.72365733
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.97937683 eV
energy without entropy = -111.93421133 energy(sigma->0) = -111.96432166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.6489461E-02 (-0.3862774E-02)
number of electron 57.0000041 magnetization
augmentation part 3.0037328 magnetization
Broyden mixing:
rms(total) = 0.18637E-01 rms(broyden)= 0.18139E-01
rms(prec ) = 0.22543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
5.2332 2.6230 2.2605 1.3160 1.3160 0.7893 0.7893 0.8873 0.7607 0.5736
0.5736 0.3919 0.3919 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5806.24568514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.89609758
PAW double counting = 4981.66256086 -4975.19036340
entropy T*S EENTRO = -0.05987479
eigenvalues EBANDS = -702.19715412
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.97288736 eV
energy without entropy = -111.91301257 energy(sigma->0) = -111.95292910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7261389E-02 (-0.4803373E-03)
number of electron 57.0000041 magnetization
augmentation part 2.9925458 magnetization
Broyden mixing:
rms(total) = 0.20375E-01 rms(broyden)= 0.20196E-01
rms(prec ) = 0.25154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
5.6523 2.9651 2.2511 1.6994 1.1983 1.1983 0.7921 0.7921 0.7042 0.7042
0.5854 0.5854 0.3922 0.3922 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5807.09698756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.89908233
PAW double counting = 4982.53845537 -4976.06858905
entropy T*S EENTRO = -0.06267637
eigenvalues EBANDS = -701.35096511
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.98014875 eV
energy without entropy = -111.91747238 energy(sigma->0) = -111.95925663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4552415E-02 (-0.2299653E-03)
number of electron 57.0000041 magnetization
augmentation part 2.9994034 magnetization
Broyden mixing:
rms(total) = 0.76551E-02 rms(broyden)= 0.76082E-02
rms(prec ) = 0.92338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
6.6826 3.2566 2.2432 2.2432 1.1664 1.1097 1.1097 0.7850 0.7850 0.8787
0.5855 0.5855 0.6172 0.3923 0.3923 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5807.22801587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.88853293
PAW double counting = 4983.27846849 -4976.80795490
entropy T*S EENTRO = -0.06058223
eigenvalues EBANDS = -701.21668124
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.98470117 eV
energy without entropy = -111.92411894 energy(sigma->0) = -111.96450709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2211936E-02 (-0.1297085E-03)
number of electron 57.0000041 magnetization
augmentation part 2.9935443 magnetization
Broyden mixing:
rms(total) = 0.15779E-01 rms(broyden)= 0.15743E-01
rms(prec ) = 0.19567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
7.6233 3.6152 2.2821 2.2821 1.4148 1.1910 1.1910 0.7856 0.7856 0.8882
0.8882 0.5851 0.5851 0.5874 0.3923 0.3923 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5807.46795914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.88600777
PAW double counting = 4983.14231580 -4976.67197606
entropy T*S EENTRO = -0.06232731
eigenvalues EBANDS = -700.97450581
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.98691310 eV
energy without entropy = -111.92458580 energy(sigma->0) = -111.96613734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8934920E-03 (-0.2924950E-04)
number of electron 57.0000041 magnetization
augmentation part 2.9961117 magnetization
Broyden mixing:
rms(total) = 0.73435E-02 rms(broyden)= 0.73383E-02
rms(prec ) = 0.91271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
7.7577 4.1744 2.3885 2.3885 1.8144 1.2259 1.2259 0.7814 0.7814 0.9046
0.9046 0.8361 0.5865 0.5865 0.6031 0.3923 0.3923 0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3609.59020740
-Hartree energ DENC = -5807.43377234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.88216920
PAW double counting = 4983.09707942 -4976.62647452
entropy T*S EENTRO = -0.06179506
eigenvalues EBANDS = -701.00654495
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.98780660 eV
energy without entropy = -111.92601153 energy(sigma->0) = -111.96720824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------