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 2024.08.30 12:31:11
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 = 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 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.903 0.104 0.800- 2 0.70 25 2.48
2 0.839 0.090 0.840- 1 0.70
3 0.445 0.213 0.977- 32 1.03
4 0.832 0.777 0.039- 29 1.23
5 0.374 0.441 0.388- 16 2.46 14 2.54
6 0.719 0.127 0.214- 27 1.58 33 1.64 26 2.33
7 0.659 0.811 0.795-
8 0.450 0.489 0.924- 22 2.03
9 0.316 0.007 0.585-
10 0.675 0.612 0.791- 13 1.47 28 2.43 22 2.45
11 0.748 0.963 0.504- 15 0.61 21 1.92
12 0.170 0.870 0.816- 17 0.64
13 0.638 0.678 0.730- 10 1.47
14 0.577 0.363 0.269- 34 1.56 5 2.54
15 0.731 0.944 0.547- 11 0.61 21 2.32
16 0.491 0.530 0.525- 23 1.55 5 2.46
17 0.095 0.879 0.795- 12 0.64
18 0.092 0.290 0.787- 20 1.32
19 0.145 0.320 0.212-
20 0.224 0.277 0.712- 18 1.32
21 0.821 0.056 0.522- 11 1.92 15 2.32
22 0.378 0.580 0.854- 8 2.03 10 2.45
23 0.484 0.581 0.416- 16 1.55
24 0.585 0.872 0.320-
25 0.225 0.092 0.796- 1 2.48
26 0.580 0.034 0.302- 6 2.33
27 0.771 0.157 0.084- 6 1.58
28 0.888 0.527 0.850- 10 2.43
29 0.973 0.788 0.089- 4 1.23
30 0.876 0.527 0.152-
31 0.114 0.876 0.426-
32 0.350 0.176 0.982- 3 1.03
33 0.912 0.093 0.195- 6 1.64
34 0.716 0.354 0.165- 14 1.56
35 0.838 0.833 0.631-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
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)
0.902842270 0.103934610 0.799981790
0.839296170 0.090360150 0.839840200
0.445452630 0.213325830 0.976905850
0.831793240 0.776570710 0.039382290
0.374131870 0.441149660 0.388457180
0.719292390 0.127396460 0.214335250
0.659142320 0.811477120 0.794517860
0.450262820 0.489031120 0.924047010
0.316239150 0.007437750 0.585423840
0.674575620 0.612263610 0.791291830
0.747727470 0.963474680 0.504117150
0.169983470 0.870016460 0.816290360
0.638163930 0.677595040 0.729564630
0.576833160 0.362814310 0.269244210
0.731235490 0.944447170 0.546898090
0.491333910 0.530320780 0.524813910
0.095170140 0.878853600 0.795075990
0.092336680 0.290493780 0.786731050
0.144856110 0.320392340 0.211871910
0.223508700 0.277448240 0.712026530
0.821161260 0.056233300 0.522048750
0.377934480 0.580462470 0.854438730
0.483825000 0.580909590 0.415711470
0.584727500 0.871827920 0.320360970
0.225277690 0.091889380 0.796069230
0.579522240 0.033637190 0.301711710
0.771052120 0.157488750 0.083986540
0.888053510 0.527025320 0.850120100
0.973197010 0.787890820 0.088567270
0.876004710 0.526774790 0.152002650
0.114459410 0.875562730 0.426228310
0.350147810 0.176426870 0.982396690
0.912380060 0.092933340 0.195348350
0.716302220 0.354334990 0.165175710
0.838463210 0.833284200 0.630798630
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
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 35
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 1
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 = 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. 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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 19
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)
0.90284227 0.10393461 0.79998179
0.83929617 0.09036015 0.83984020
0.44545263 0.21332583 0.97690585
0.83179324 0.77657071 0.03938229
0.37413187 0.44114966 0.38845718
0.71929239 0.12739646 0.21433525
0.65914232 0.81147712 0.79451786
0.45026282 0.48903112 0.92404701
0.31623915 0.00743775 0.58542384
0.67457562 0.61226361 0.79129183
0.74772747 0.96347468 0.50411715
0.16998347 0.87001646 0.81629036
0.63816393 0.67759504 0.72956463
0.57683316 0.36281431 0.26924421
0.73123549 0.94444717 0.54689809
0.49133391 0.53032078 0.52481391
0.09517014 0.87885360 0.79507599
0.09233668 0.29049378 0.78673105
0.14485611 0.32039234 0.21187191
0.22350870 0.27744824 0.71202653
0.82116126 0.05623330 0.52204875
0.37793448 0.58046247 0.85443873
0.48382500 0.58090959 0.41571147
0.58472750 0.87182792 0.32036097
0.22527769 0.09188938 0.79606923
0.57952224 0.03363719 0.30171171
0.77105212 0.15748875 0.08398654
0.88805351 0.52702532 0.85012010
0.97319701 0.78789082 0.08856727
0.87600471 0.52677479 0.15200265
0.11445941 0.87556273 0.42622831
0.35014781 0.17642687 0.98239669
0.91238006 0.09293334 0.19534835
0.71630222 0.35433499 0.16517571
0.83846321 0.83328420 0.63079863
position of ions in cartesian coordinates (Angst):
6.91857060 2.04367663 8.66961065
6.43161048 1.77676067 9.10156661
3.41354805 4.19464713 10.58698269
6.37411478 15.26978753 0.42679612
2.86700993 8.67436988 4.20981146
5.51200951 2.50500933 2.32280683
5.05107351 15.95615576 8.61039662
3.45040902 9.61586782 10.01413770
2.42337223 0.14624922 6.34439036
5.16934043 12.03900059 8.57543530
5.72991038 18.94489898 5.46324863
1.30260033 17.10722065 8.84635087
4.89031401 13.32361903 7.90648158
4.42033019 7.13405406 2.91786951
5.60353068 18.57075915 5.92687679
3.76514089 10.42775053 5.68754479
0.72929830 17.28098622 8.61644522
0.70758521 5.71200825 8.52600894
1.11004686 6.29990662 2.29611098
1.71276952 5.45549249 7.71641663
6.29264085 1.10572100 5.65757804
2.89614971 11.41369159 9.25977467
3.70759936 11.42248336 4.50517329
4.48082531 17.14283957 3.47183513
1.72632547 1.80683007 8.62720922
4.44093688 0.66141143 3.26972825
5.90864950 3.09671704 0.91018397
6.80524285 10.36295157 9.21297255
7.45770601 15.49237598 0.95982653
6.71291169 10.35802537 1.64729224
0.87711390 17.21627752 4.61914701
2.68321768 3.46909919 10.64648835
6.99165964 1.82735756 2.11704086
5.48909554 6.96732434 1.79005211
6.42522742 16.38495055 6.83612876
--------------------------------------------------------------------------------------------------------
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 153600. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1485 (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 : 696
total energy-change (2. order) : 0.1200546E+04 (-0.3885171E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1931.08979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.58975123
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00426420
eigenvalues EBANDS = -193.13104000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1200.54648032 eV
energy without entropy = 1200.54221611 energy(sigma->0) = 1200.54505892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6332555E+03 (-0.6146037E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1931.08979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.58975123
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00152504
eigenvalues EBANDS = -826.38382434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 567.29095682 eV
energy without entropy = 567.28943178 energy(sigma->0) = 567.29044847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.1197583E+03 (-0.1162703E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1931.08979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.58975123
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00645197
eigenvalues EBANDS = -946.13411082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.53269333 eV
energy without entropy = 447.53914530 energy(sigma->0) = 447.53484399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1346010E+02 (-0.1118586E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1931.08979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.58975123
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01059345
eigenvalues EBANDS = -959.61125944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.07259012 eV
energy without entropy = 434.06199668 energy(sigma->0) = 434.06905897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.1898322E+01 (-0.1809136E+01)
number of electron 136.0000056 magnetization
augmentation part -9.1148907 magnetization
Broyden mixing:
rms(total) = 0.89881E+02 rms(broyden)= 0.89881E+02
rms(prec ) = 0.89942E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1931.08979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.58975123
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.04082959
eigenvalues EBANDS = -961.53981718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.17426853 eV
energy without entropy = 432.13343893 energy(sigma->0) = 432.16065866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1584197E+02 (-0.9546688E+02)
number of electron 135.9999997 magnetization
augmentation part -8.8484858 magnetization
Broyden mixing:
rms(total) = 0.21944E+02 rms(broyden)= 0.21944E+02
rms(prec ) = 0.22533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
1.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2195.17947157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.87148179
PAW double counting = 607976.46877329 -607422.84971240
entropy T*S EENTRO = 0.00734942
eigenvalues EBANDS = -685.74343279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.01623675 eV
energy without entropy = 448.00888734 energy(sigma->0) = 448.01378695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.1757212E+03 (-0.2849867E+03)
number of electron 136.0000055 magnetization
augmentation part -7.0020306 magnetization
Broyden mixing:
rms(total) = 0.39228E+02 rms(broyden)= 0.39228E+02
rms(prec ) = 0.40328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
1.5247 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -1949.66366563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.40044609
PAW double counting = 927383.98752011 -926831.72239192
entropy T*S EENTRO = 0.03626441
eigenvalues EBANDS = -1103.12643070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.29506277 eV
energy without entropy = 272.25879836 energy(sigma->0) = 272.28297464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1809206E+03 (-0.7717384E+02)
number of electron 136.0000072 magnetization
augmentation part -7.3322833 magnetization
Broyden mixing:
rms(total) = 0.24253E+02 rms(broyden)= 0.24253E+02
rms(prec ) = 0.24647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
1.6032 0.4903 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2012.60277754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.93083638
PAW double counting = 1285271.73730885 -1284719.88379242
entropy T*S EENTRO = -0.03482571
eigenvalues EBANDS = -859.25365249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.21563691 eV
energy without entropy = 453.25046261 energy(sigma->0) = 453.22724548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2037062E+02 (-0.2161177E+02)
number of electron 136.0000064 magnetization
augmentation part -7.9710745 magnetization
Broyden mixing:
rms(total) = 0.13487E+02 rms(broyden)= 0.13487E+02
rms(prec ) = 0.13835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
1.7013 0.6534 0.6534 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2064.49391311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.78487328
PAW double counting = 1433588.86228534 -1433038.28739489
entropy T*S EENTRO = 0.03042933
eigenvalues EBANDS = -788.92448627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.58625971 eV
energy without entropy = 473.55583038 energy(sigma->0) = 473.57611660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.1398866E+02 (-0.1208846E+02)
number of electron 136.0000053 magnetization
augmentation part -8.0407478 magnetization
Broyden mixing:
rms(total) = 0.75501E+01 rms(broyden)= 0.75499E+01
rms(prec ) = 0.77810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
1.6981 0.6707 0.6707 0.4469 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2118.23035746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.65630198
PAW double counting = 1525076.18974787 -1524527.01399607
entropy T*S EENTRO = -0.00084799
eigenvalues EBANDS = -721.89753951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.57491746 eV
energy without entropy = 487.57576546 energy(sigma->0) = 487.57520013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.4606710E+01 (-0.4095100E+01)
number of electron 136.0000049 magnetization
augmentation part -8.2510847 magnetization
Broyden mixing:
rms(total) = 0.61007E+01 rms(broyden)= 0.61005E+01
rms(prec ) = 0.61778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
1.7099 0.6615 0.6615 0.4597 0.3466 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2131.29482807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.74059070
PAW double counting = 1548247.57811577 -1547698.78414789
entropy T*S EENTRO = 0.03038386
eigenvalues EBANDS = -704.79151846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.18162710 eV
energy without entropy = 492.15124323 energy(sigma->0) = 492.17149914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.1987198E+01 (-0.4614465E+00)
number of electron 136.0000048 magnetization
augmentation part -8.2984601 magnetization
Broyden mixing:
rms(total) = 0.49208E+01 rms(broyden)= 0.49208E+01
rms(prec ) = 0.50416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
1.7670 0.9129 0.5581 0.5581 0.4170 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2129.70440773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.98696709
PAW double counting = 1539518.76741528 -1538969.71572312
entropy T*S EENTRO = 0.05490223
eigenvalues EBANDS = -708.40500266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.19442949 eV
energy without entropy = 490.13952726 energy(sigma->0) = 490.17612875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.1670866E+01 (-0.2346634E+01)
number of electron 136.0000052 magnetization
augmentation part -8.2715815 magnetization
Broyden mixing:
rms(total) = 0.60312E+01 rms(broyden)= 0.60312E+01
rms(prec ) = 0.61078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
1.7455 0.7857 0.7857 0.6641 0.6641 0.4926 0.4926 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2112.57234750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.04089127
PAW double counting = 1540243.43876869 -1539693.87099450
entropy T*S EENTRO = 0.05228982
eigenvalues EBANDS = -726.66747445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.52356338 eV
energy without entropy = 488.47127356 energy(sigma->0) = 488.50613344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.1807132E+01 (-0.1459688E+01)
number of electron 136.0000050 magnetization
augmentation part -8.2489581 magnetization
Broyden mixing:
rms(total) = 0.42095E+01 rms(broyden)= 0.42095E+01
rms(prec ) = 0.45158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
1.6346 1.1253 1.1253 0.6865 0.6865 0.5535 0.4422 0.4422 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2129.55026933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.37885278
PAW double counting = 1538730.76885755 -1538181.45255309
entropy T*S EENTRO = 0.02333437
eigenvalues EBANDS = -711.87829785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.71643146 eV
energy without entropy = 486.69309709 energy(sigma->0) = 486.70865334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1404847E+00 (-0.3896221E+01)
number of electron 136.0000040 magnetization
augmentation part -8.4333044 magnetization
Broyden mixing:
rms(total) = 0.41529E+01 rms(broyden)= 0.41529E+01
rms(prec ) = 0.43798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
1.5627 1.2403 1.2403 0.6549 0.6549 0.5389 0.5389 0.4483 0.4483 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2146.90458513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.95840601
PAW double counting = 1531635.45256032 -1531086.76811985
entropy T*S EENTRO = -0.03060805
eigenvalues EBANDS = -695.39910713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.57594675 eV
energy without entropy = 486.60655479 energy(sigma->0) = 486.58614943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.3447581E+01 (-0.1104042E+01)
number of electron 136.0000025 magnetization
augmentation part -8.7423724 magnetization
Broyden mixing:
rms(total) = 0.63529E+01 rms(broyden)= 0.63527E+01
rms(prec ) = 0.64708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
1.5616 1.2837 1.2837 0.6369 0.6369 0.5259 0.5259 0.3998 0.3998 0.3183
0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2157.96900913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.12612712
PAW double counting = 1531759.42461436 -1531211.36926949
entropy T*S EENTRO = -0.01385568
eigenvalues EBANDS = -681.10703760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.02352793 eV
energy without entropy = 490.03738361 energy(sigma->0) = 490.02814649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1347443E+01 (-0.3038457E+00)
number of electron 136.0000034 magnetization
augmentation part -8.6057100 magnetization
Broyden mixing:
rms(total) = 0.80242E+01 rms(broyden)= 0.80241E+01
rms(prec ) = 0.80845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.4329 1.4329 1.3293 0.5973 0.5973 0.5098 0.5098 0.5249 0.5249 0.4092
0.4092 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2154.22246743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.16868855
PAW double counting = 1553961.88255498 -1553414.02825919
entropy T*S EENTRO = -0.02574264
eigenvalues EBANDS = -683.25063841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.37097133 eV
energy without entropy = 491.39671397 energy(sigma->0) = 491.37955221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.6457662E+01 (-0.2366221E+01)
number of electron 136.0000006 magnetization
augmentation part -9.2280878 magnetization
Broyden mixing:
rms(total) = 0.92934E+01 rms(broyden)= 0.92932E+01
rms(prec ) = 0.95487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
1.5228 1.3384 1.3384 0.6149 0.6149 0.5765 0.5765 0.5426 0.5426 0.4480
0.4480 0.2972 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -719.90357510
-Hartree energ DENC = -2175.26265357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.04791637
PAW double counting = 1594053.60805305 -1593506.57102260
entropy T*S EENTRO = 0.02282607
eigenvalues EBANDS = -669.02019016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.91330900 eV
energy without entropy = 484.89048294 energy(sigma->0) = 484.90570031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------