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 0.972 0.434 0.007- 5 2.17 28 2.29 10 2.46 2 2.54
2 0.921 0.520 0.835- 28 2.38 1 2.54 22 2.57
3 0.067 0.651 0.313- 16 0.81 24 1.20
4 0.339 0.691 0.940-
5 0.945 0.532 0.100- 28 2.07 1 2.17 10 2.34
6 0.706 0.440 0.351- 15 0.80 10 2.14
7 0.051 0.300 0.855-
8 0.478 0.209 0.387- 23 1.71
9 0.078 0.931 0.717-
10 0.732 0.452 0.155- 6 2.14 5 2.34 1 2.46
11 0.640 0.007 0.051-
12 0.702 0.870 0.927-
13 0.291 0.532 0.391- 27 0.64 21 1.75
14 0.923 0.178 0.433- 20 2.21
15 0.753 0.410 0.390- 6 0.80
16 0.093 0.678 0.259- 24 0.70 3 0.81
17 0.928 0.708 0.788-
18 0.033 0.306 0.319-
19 0.420 0.924 0.617-
20 0.979 0.212 0.622- 26 1.72 14 2.21
21 0.174 0.557 0.522- 13 1.75 27 2.33 22 2.63
22 0.189 0.586 0.759- 2 2.57 21 2.63
23 0.375 0.159 0.281- 8 1.71
24 0.151 0.700 0.286- 16 0.70 3 1.20
25 0.156 0.259 0.080-
26 0.859 0.195 0.753- 20 1.72
27 0.349 0.538 0.350- 13 0.64 21 2.33
28 0.154 0.525 0.980- 5 2.07 1 2.29 2 2.38
29 0.114 0.774 0.061-
30 0.257 0.388 0.462-
31 0.497 0.540 0.038-
32 0.484 0.160 0.716-
33 0.840 0.452 0.574-
34 0.895 0.867 0.502-
35 0.763 0.686 0.544-
-----------------------------------------------------------------------------
| |
| 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)
0.971726980 0.434325110 0.007254740
0.920516430 0.519737300 0.835476850
0.067142110 0.651107300 0.313410170
0.339224230 0.690693020 0.939769130
0.944538130 0.531512610 0.099525740
0.705775820 0.439507430 0.350821090
0.050621930 0.300190250 0.854748820
0.478253470 0.209173240 0.387082010
0.077753310 0.930763510 0.716504730
0.732291560 0.451607960 0.155268790
0.639571170 0.007457980 0.051374780
0.701693860 0.869542070 0.927003670
0.290513970 0.532391660 0.390727100
0.922576780 0.177664160 0.432624540
0.752694450 0.410053720 0.389654830
0.092959120 0.677570210 0.258538970
0.928237150 0.707821530 0.788188020
0.032934740 0.306359680 0.318809680
0.419936930 0.924286360 0.616765860
0.979295490 0.211935940 0.622455940
0.173677400 0.556571400 0.522415040
0.188745290 0.585873950 0.759320670
0.375241470 0.159148330 0.281044570
0.151115380 0.700427110 0.285916910
0.155840230 0.258816010 0.079851920
0.858670470 0.194972490 0.753086250
0.349378510 0.538498700 0.350340980
0.153832040 0.525181570 0.979659750
0.114193480 0.773772640 0.060505000
0.257127030 0.388446940 0.462138710
0.496511100 0.539782490 0.037623400
0.484060570 0.160407480 0.716257810
0.839722160 0.452084160 0.573645700
0.895130910 0.866817370 0.501554000
0.763497320 0.686119160 0.543918050
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)
0.97172698 0.43432511 0.00725474
0.92051643 0.51973730 0.83547685
0.06714211 0.65110730 0.31341017
0.33922423 0.69069302 0.93976913
0.94453813 0.53151261 0.09952574
0.70577582 0.43950743 0.35082109
0.05062193 0.30019025 0.85474882
0.47825347 0.20917324 0.38708201
0.07775331 0.93076351 0.71650473
0.73229156 0.45160796 0.15526879
0.63957117 0.00745798 0.05137478
0.70169386 0.86954207 0.92700367
0.29051397 0.53239166 0.39072710
0.92257678 0.17766416 0.43262454
0.75269445 0.41005372 0.38965483
0.09295912 0.67757021 0.25853897
0.92823715 0.70782153 0.78818802
0.03293474 0.30635968 0.31880968
0.41993693 0.92428636 0.61676586
0.97929549 0.21193594 0.62245594
0.17367740 0.55657140 0.52241504
0.18874529 0.58587395 0.75932067
0.37524147 0.15914833 0.28104457
0.15111538 0.70042711 0.28591691
0.15584023 0.25881601 0.07985192
0.85867047 0.19497249 0.75308625
0.34937851 0.53849870 0.35034098
0.15383204 0.52518157 0.97965975
0.11419348 0.77377264 0.06050500
0.25712703 0.38844694 0.46213871
0.49651110 0.53978249 0.03762340
0.48406057 0.16040748 0.71625781
0.83972216 0.45208416 0.57364570
0.89513091 0.86681737 0.50155400
0.76349732 0.68611916 0.54391805
position of ions in cartesian coordinates (Angst):
7.44644102 8.54017807 0.07862150
7.05400945 10.21964650 9.05427985
0.51451670 12.80278795 3.39650750
2.59950920 13.58116592 10.18452240
7.23809014 10.45118560 1.07858632
5.40843069 8.64207855 3.80193937
0.38792091 5.90267090 9.26313520
3.66490417 4.11299434 4.19490838
0.59583139 18.30169597 7.76494805
5.61162345 8.88001248 1.68268825
4.90109783 0.14664701 0.55676185
5.37715022 17.09789268 10.04617979
2.22623760 10.46847045 4.23441117
7.06979812 3.49342814 4.68846462
5.76797284 8.06292730 4.22279070
0.71235503 13.32313080 2.80185404
7.11317410 13.91796553 8.54179850
0.25238221 6.02398102 3.45502339
3.21801869 18.17433513 6.68405198
7.50443927 4.16731758 6.74571686
1.33090728 10.94391910 5.66154762
1.44637403 11.52009807 8.22895552
2.87551291 3.12934953 3.04575308
1.15801227 13.77256831 3.09855589
1.19421927 5.08912509 0.86537602
6.58007768 3.83376357 8.16139149
2.67732246 10.58855379 3.79673629
1.17883031 10.32669773 10.61682742
0.87507606 15.21476880 0.65570842
1.97039014 7.63807103 5.00831736
3.80481421 10.61379708 0.40773457
3.70940455 3.15410832 7.76227211
6.43487488 8.88937605 6.21674760
6.85947768 17.04431663 5.43547110
5.85075631 13.49122965 5.89458133
--------------------------------------------------------------------------------------------------------
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 153602. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. 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 1480 (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) : 0.1122729E+04 (-0.3874281E+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 = 85.73867610
-Hartree energ DENC = -2823.49043716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.41936276
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01414665
eigenvalues EBANDS = -184.37019571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1122.72920699 eV
energy without entropy = 1122.71506033 energy(sigma->0) = 1122.72449144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6170551E+03 (-0.5934863E+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 = 85.73867610
-Hartree energ DENC = -2823.49043716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.41936276
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00430064
eigenvalues EBANDS = -801.40686166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.67409374 eV
energy without entropy = 505.67839438 energy(sigma->0) = 505.67552729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.1553920E+03 (-0.1502349E+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 = 85.73867610
-Hartree energ DENC = -2823.49043716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.41936276
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.03207202
eigenvalues EBANDS = -956.77109765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.28208637 eV
energy without entropy = 350.31415839 energy(sigma->0) = 350.29277704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1858844E+02 (-0.1796298E+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 = 85.73867610
-Hartree energ DENC = -2823.49043716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.41936276
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01214569
eigenvalues EBANDS = -975.40375823
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.69364350 eV
energy without entropy = 331.68149781 energy(sigma->0) = 331.68959494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.1217275E+01 (-0.1188826E+01)
number of electron 135.9999997 magnetization
augmentation part -8.4230088 magnetization
Broyden mixing:
rms(total) = 0.13031E+03 rms(broyden)= 0.13031E+03
rms(prec ) = 0.13039E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2823.49043716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.41936276
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01976501
eigenvalues EBANDS = -976.62865244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.47636861 eV
energy without entropy = 330.45660360 energy(sigma->0) = 330.46978027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1257
total energy-change (2. order) :-0.1470384E+02 (-0.1701494E+03)
number of electron 135.9999995 magnetization
augmentation part -8.0129685 magnetization
Broyden mixing:
rms(total) = 0.22810E+02 rms(broyden)= 0.22809E+02
rms(prec ) = 0.23674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3194.42116385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.41494896
PAW double counting = 1640484.36396122 -1639929.28169792
entropy T*S EENTRO = -0.01295965
eigenvalues EBANDS = -625.28712130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.77253333 eV
energy without entropy = 315.78549297 energy(sigma->0) = 315.77685321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.1173649E+02 (-0.2015554E+03)
number of electron 136.0000000 magnetization
augmentation part -7.3923246 magnetization
Broyden mixing:
rms(total) = 0.19786E+02 rms(broyden)= 0.19786E+02
rms(prec ) = 0.20996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
0.9959 0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2828.02783044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.05041620
PAW double counting = 1247872.80593198 -1247316.62367347
entropy T*S EENTRO = 0.00268020
eigenvalues EBANDS = -975.42412971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.50902615 eV
energy without entropy = 327.50634596 energy(sigma->0) = 327.50813275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1004198E+03 (-0.7975825E+02)
number of electron 135.9999990 magnetization
augmentation part -7.1641884 magnetization
Broyden mixing:
rms(total) = 0.22850E+02 rms(broyden)= 0.22850E+02
rms(prec ) = 0.22897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.2041 0.5544 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2965.50815803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.55890768
PAW double counting = 1389879.85568367 -1389324.29089390
entropy T*S EENTRO = -0.03632440
eigenvalues EBANDS = -738.35903990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.92882355 eV
energy without entropy = 427.96514795 energy(sigma->0) = 427.94093168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1364354E+02 (-0.2411864E+02)
number of electron 135.9999988 magnetization
augmentation part -7.5525755 magnetization
Broyden mixing:
rms(total) = 0.16718E+02 rms(broyden)= 0.16718E+02
rms(prec ) = 0.16877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
1.4635 0.8956 0.4813 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2998.58221644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.61823988
PAW double counting = 1531441.82260964 -1530887.16467112
entropy T*S EENTRO = 0.01438656
eigenvalues EBANDS = -720.01304424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.28528830 eV
energy without entropy = 414.27090175 energy(sigma->0) = 414.28049278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.1705922E+01 (-0.9617449E+01)
number of electron 136.0000004 magnetization
augmentation part -9.0233390 magnetization
Broyden mixing:
rms(total) = 0.20031E+02 rms(broyden)= 0.20030E+02
rms(prec ) = 0.20166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
1.9044 0.6393 0.6393 0.4917 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3004.75418967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.76687371
PAW double counting = 1579446.46290404 -1578893.36077079
entropy T*S EENTRO = -0.01503204
eigenvalues EBANDS = -713.40129146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.99121016 eV
energy without entropy = 416.00624220 energy(sigma->0) = 415.99622084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9390779E+01 (-0.4560500E+01)
number of electron 135.9999988 magnetization
augmentation part -7.4581828 magnetization
Broyden mixing:
rms(total) = 0.12872E+02 rms(broyden)= 0.12871E+02
rms(prec ) = 0.12962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.5716 0.8655 0.8655 0.6456 0.3828 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2982.66879539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.83857156
PAW double counting = 1782567.31108498 -1782014.58858626
entropy T*S EENTRO = 0.03117365
eigenvalues EBANDS = -742.47233758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.60043162 eV
energy without entropy = 406.56925798 energy(sigma->0) = 406.59004041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.6064483E+01 (-0.3386210E+01)
number of electron 135.9999988 magnetization
augmentation part -7.3612373 magnetization
Broyden mixing:
rms(total) = 0.98925E+01 rms(broyden)= 0.98924E+01
rms(prec ) = 0.10296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
2.5973 1.0820 1.0820 0.4196 0.4196 0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2998.19976438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.82631049
PAW double counting = 1897859.80603240 -1897307.92459203
entropy T*S EENTRO = 0.02882876
eigenvalues EBANDS = -733.17470917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.53594888 eV
energy without entropy = 400.50712012 energy(sigma->0) = 400.52633930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1083072E+02 (-0.1108037E+02)
number of electron 135.9999990 magnetization
augmentation part -7.4740120 magnetization
Broyden mixing:
rms(total) = 0.83622E+01 rms(broyden)= 0.83622E+01
rms(prec ) = 0.85870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
2.7571 1.0639 1.0639 0.4817 0.4817 0.5014 0.4018 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2981.17163255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50109001
PAW double counting = 1942643.74102434 -1942092.45656800
entropy T*S EENTRO = -0.01315723
eigenvalues EBANDS = -740.05836753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.36667281 eV
energy without entropy = 411.37983004 energy(sigma->0) = 411.37105855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6524078E+01 (-0.1497849E+01)
number of electron 135.9999990 magnetization
augmentation part -7.5546577 magnetization
Broyden mixing:
rms(total) = 0.85747E+01 rms(broyden)= 0.85747E+01
rms(prec ) = 0.87060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
2.9069 1.0376 1.0376 0.5030 0.5030 0.4969 0.4674 0.3343 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -2994.71068854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.84420368
PAW double counting = 1962605.90659481 -1962054.77635872
entropy T*S EENTRO = -0.00842854
eigenvalues EBANDS = -720.50262807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.89075105 eV
energy without entropy = 417.89917959 energy(sigma->0) = 417.89356056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.1210761E+01 (-0.4443756E+00)
number of electron 135.9999991 magnetization
augmentation part -7.5819367 magnetization
Broyden mixing:
rms(total) = 0.73604E+01 rms(broyden)= 0.73604E+01
rms(prec ) = 0.75585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
2.9927 0.9991 0.9991 0.6957 0.6957 0.4103 0.4103 0.5009 0.5009 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3002.06193656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.54562742
PAW double counting = 1996107.33105233 -1995556.35958038
entropy T*S EENTRO = 0.00810239
eigenvalues EBANDS = -712.09696234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.10151181 eV
energy without entropy = 419.09340942 energy(sigma->0) = 419.09881102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) : 0.3814239E+01 (-0.1015855E+01)
number of electron 135.9999992 magnetization
augmentation part -7.6728903 magnetization
Broyden mixing:
rms(total) = 0.68514E+01 rms(broyden)= 0.68514E+01
rms(prec ) = 0.70736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7890
2.9994 1.0031 1.0031 0.7185 0.7185 0.4164 0.4164 0.4957 0.4957 0.2904
0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3004.59888164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.07129351
PAW double counting = 2027110.17811736 -2026559.28195012
entropy T*S EENTRO = -0.00542545
eigenvalues EBANDS = -706.13128006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.91575037 eV
energy without entropy = 422.92117582 energy(sigma->0) = 422.91755885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.1616236E+01 (-0.1151876E+00)
number of electron 135.9999993 magnetization
augmentation part -7.7020925 magnetization
Broyden mixing:
rms(total) = 0.63381E+01 rms(broyden)= 0.63381E+01
rms(prec ) = 0.65321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
3.0683 0.8323 0.8323 0.9955 0.9955 0.4856 0.4856 0.4516 0.4516 0.2894
0.2808 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3010.23051129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.95103544
PAW double counting = 2035875.52740514 -2035324.64153577
entropy T*S EENTRO = -0.00374591
eigenvalues EBANDS = -698.99505424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.53198629 eV
energy without entropy = 424.53573219 energy(sigma->0) = 424.53323492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) : 0.6138026E+00 (-0.2497956E-01)
number of electron 135.9999992 magnetization
augmentation part -7.7079340 magnetization
Broyden mixing:
rms(total) = 0.59648E+01 rms(broyden)= 0.59648E+01
rms(prec ) = 0.61450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
2.9913 1.2345 1.2345 0.9516 0.9516 0.5512 0.5512 0.6047 0.3963 0.3963
0.4242 0.3039 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 85.73867610
-Hartree energ DENC = -3011.36546759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.96216236
PAW double counting = 2045939.46237219 -2045388.58448638
entropy T*S EENTRO = -0.01189458
eigenvalues EBANDS = -697.21903618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.14578888 eV
energy without entropy = 425.15768346 energy(sigma->0) = 425.14975374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------