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 2023.05.13 23:06:53
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.344 0.176 0.236- 7 1.37 20 1.59 4 2.02 16 2.36 15 2.41 4 3.14 6 3.17
2 0.811 0.861 0.860- 17 1.87 11 2.33 3 2.50
3 0.581 0.234 0.784- 2 2.50
4 0.973 0.153 0.289- 1 2.02 7 2.21 20 2.35 1 3.14
5 0.272 0.975 0.007- 19 1.68 6 1.88 11 2.28 12 2.35
6 0.523 0.907 0.085- 19 0.89 5 1.88 15 2.31 11 2.36 20 2.50 1 3.17
7 0.571 0.343 0.252- 16 1.35 1 1.37 4 2.21
8 0.608 0.409 0.995-
9 0.881 0.917 0.451-
10 0.217 0.194 0.641-
11 0.728 0.054 0.974- 19 1.48 5 2.28 2 2.33 6 2.36
12 0.112 0.423 0.971- 5 2.35
13 0.138 0.778 0.708- 18 1.31
14 0.574 0.302 0.442-
15 0.399 0.641 0.185- 16 1.69 6 2.31 1 2.41
16 0.533 0.617 0.270- 7 1.35 15 1.69 1 2.36
17 0.085 0.585 0.844- 2 1.87
18 0.929 0.602 0.696- 13 1.31
19 0.599 0.947 0.042- 6 0.89 11 1.48 5 1.68
20 0.148 0.058 0.172- 1 1.59 4 2.35 6 2.50
21 0.098 0.881 0.374-
22 0.481 0.484 0.397-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.344136580 0.175524560 0.235875000
0.810726130 0.861194550 0.859608440
0.580658720 0.234411020 0.784178950
0.972732820 0.152552300 0.289411280
0.272218510 0.974865310 0.007463000
0.523147200 0.906565030 0.085071310
0.570895650 0.342589530 0.252123890
0.608207980 0.409201280 0.994619190
0.880900170 0.917207950 0.450855120
0.217065670 0.193676920 0.641470560
0.728429100 0.053681700 0.974153390
0.112327240 0.423391420 0.970699290
0.137650290 0.778309680 0.707504900
0.574050450 0.302228250 0.442463750
0.398705210 0.641264950 0.185439230
0.533379250 0.617190430 0.270229740
0.084906730 0.584957380 0.843997010
0.928627940 0.601916340 0.695573830
0.599140030 0.947366710 0.042234070
0.147709300 0.058238570 0.172476270
0.098215190 0.880663910 0.373573000
0.481321110 0.484474390 0.397498970
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: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.34413658 0.17552456 0.23587500
0.81072613 0.86119455 0.85960844
0.58065872 0.23441102 0.78417895
0.97273282 0.15255230 0.28941128
0.27221851 0.97486531 0.00746300
0.52314720 0.90656503 0.08507131
0.57089565 0.34258953 0.25212389
0.60820798 0.40920128 0.99461919
0.88090017 0.91720795 0.45085512
0.21706567 0.19367692 0.64147056
0.72842910 0.05368170 0.97415339
0.11232724 0.42339142 0.97069929
0.13765029 0.77830968 0.70750490
0.57405045 0.30222825 0.44246375
0.39870521 0.64126495 0.18543923
0.53337925 0.61719043 0.27022974
0.08490673 0.58495738 0.84399701
0.92862794 0.60191634 0.69557383
0.59914003 0.94736671 0.04223407
0.14770930 0.05823857 0.17247627
0.09821519 0.88066391 0.37357300
0.48132111 0.48447439 0.39749897
position of ions in cartesian coordinates (Angst):
1.63026790 0.83150723 4.33367477
3.84062857 4.07971111 15.79337956
2.75073713 1.11046829 14.40753165
4.60809801 0.72268143 5.31728399
1.28957258 4.61820019 0.13711591
2.47828954 4.29464332 1.56299476
2.70448684 1.62293910 4.63221172
2.88124542 1.93849695 18.27389967
4.17306195 4.34506171 8.28345291
1.02829869 0.91749986 11.78558465
3.45076532 0.25430471 17.89788644
0.53212446 2.00571947 17.83442509
0.65208659 3.68706310 12.99881773
2.71943198 1.43173682 8.12928029
1.88877423 3.03784521 3.40703047
2.52676152 2.92379771 4.96486616
0.40222610 2.77110105 15.50655451
4.39916128 2.85144022 12.77961104
2.83828809 4.48793189 0.77595643
0.69973884 0.27589183 3.16886511
0.46527187 4.17194272 6.86356707
2.28014805 2.29508599 7.30315318
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53166. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3222. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 929 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.2429102E+04 (-0.7015901E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.52167974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.56297563
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00718589
eigenvalues EBANDS = 224.21220623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2429.10170321 eV
energy without entropy = 2429.09451733 energy(sigma->0) = 2429.09930792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1934780E+04 (-0.1861710E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.52167974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.56297563
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01903828
eigenvalues EBANDS = -1710.57915739
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.32219199 eV
energy without entropy = 494.30315371 energy(sigma->0) = 494.31584590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4302371E+03 (-0.4096402E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.52167974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.56297563
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02156122
eigenvalues EBANDS = -2140.77569207
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.08505781 eV
energy without entropy = 64.10661903 energy(sigma->0) = 64.09224488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4096688E+02 (-0.3918268E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.52167974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.56297563
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02219531
eigenvalues EBANDS = -2181.78632420
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.11818221 eV
energy without entropy = 23.09598690 energy(sigma->0) = 23.11078377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1918319E+01 (-0.1901367E+01)
number of electron 169.9999932 magnetization
augmentation part 54.2281006 magnetization
Broyden mixing:
rms(total) = 0.37409E+02 rms(broyden)= 0.37408E+02
rms(prec ) = 0.37480E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.52167974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.56297563
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02820199
eigenvalues EBANDS = -2183.71064951
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.19986358 eV
energy without entropy = 21.17166159 energy(sigma->0) = 21.19046292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1485882E+02 (-0.2447026E+02)
number of electron 169.9999936 magnetization
augmentation part 49.6049582 magnetization
Broyden mixing:
rms(total) = 0.14394E+02 rms(broyden)= 0.14392E+02
rms(prec ) = 0.15063E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16254.29993813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.26994976
PAW double counting = 96173.43440816 -96442.77982811
entropy T*S EENTRO = -0.00455863
eigenvalues EBANDS = -2038.70540316
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.34104490 eV
energy without entropy = 6.34560352 energy(sigma->0) = 6.34256444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2691851E+03 (-0.1547384E+03)
number of electron 169.9999898 magnetization
augmentation part 51.5135585 magnetization
Broyden mixing:
rms(total) = 0.13033E+02 rms(broyden)= 0.13029E+02
rms(prec ) = 0.16591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
1.8240 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16346.10110507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.44243950
PAW double counting = 187738.76735878 -188072.94861355
entropy T*S EENTRO = 0.00769130
eigenvalues EBANDS = -2138.43825991
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.84407394 eV
energy without entropy = -262.85176524 energy(sigma->0) = -262.84663771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.1565353E+03 (-0.1393063E+03)
number of electron 169.9999851 magnetization
augmentation part 52.6092523 magnetization
Broyden mixing:
rms(total) = 0.10616E+02 rms(broyden)= 0.10613E+02
rms(prec ) = 0.13089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
1.5464 0.3952 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16119.70706374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 739.94456562
PAW double counting = 242914.35706204 -243261.52310772
entropy T*S EENTRO = 0.00429342
eigenvalues EBANDS = -2193.81092304
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.30875841 eV
energy without entropy = -106.31305183 energy(sigma->0) = -106.31018955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1212232E+03 (-0.6848896E+02)
number of electron 169.9999937 magnetization
augmentation part 53.5918292 magnetization
Broyden mixing:
rms(total) = 0.86178E+01 rms(broyden)= 0.86164E+01
rms(prec ) = 0.90413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.3424 0.4952 0.4952 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16173.69969247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.76697914
PAW double counting = 220242.84983664 -220583.79040184
entropy T*S EENTRO = -0.01604805
eigenvalues EBANDS = -2026.62265854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.91442989 eV
energy without entropy = 14.93047794 energy(sigma->0) = 14.91977924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2208896E+02 (-0.1747062E+02)
number of electron 169.9999947 magnetization
augmentation part 52.9295591 magnetization
Broyden mixing:
rms(total) = 0.33702E+01 rms(broyden)= 0.33648E+01
rms(prec ) = 0.42884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
1.3429 0.4950 0.4950 0.3288 0.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16174.68513111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.19220548
PAW double counting = 189635.80399594 -189962.88749186
entropy T*S EENTRO = -0.05289107
eigenvalues EBANDS = -2021.79371566
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.00338672 eV
energy without entropy = 37.05627780 energy(sigma->0) = 37.02101708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.2089543E+01 (-0.2181705E+01)
number of electron 169.9999926 magnetization
augmentation part 53.0227169 magnetization
Broyden mixing:
rms(total) = 0.27597E+01 rms(broyden)= 0.27591E+01
rms(prec ) = 0.37030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5070
1.3754 0.5006 0.5006 0.3093 0.1781 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16176.55959228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.37897873
PAW double counting = 189760.13209045 -190087.03595501
entropy T*S EENTRO = -0.07632804
eigenvalues EBANDS = -2018.17267926
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.09292959 eV
energy without entropy = 39.16925764 energy(sigma->0) = 39.11837228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3097313E+01 (-0.9703430E+00)
number of electron 169.9999959 magnetization
augmentation part 52.5183033 magnetization
Broyden mixing:
rms(total) = 0.35224E+01 rms(broyden)= 0.35215E+01
rms(prec ) = 0.44344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5633
1.6372 0.4331 0.4331 0.5036 0.5036 0.3327 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16164.70643655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.00932346
PAW double counting = 192392.33506649 -192718.73594310
entropy T*S EENTRO = 0.02386491
eigenvalues EBANDS = -2028.16204749
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.19024273 eV
energy without entropy = 42.16637782 energy(sigma->0) = 42.18228776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.6417907E+01 (-0.1023263E+01)
number of electron 169.9999938 magnetization
augmentation part 52.3707239 magnetization
Broyden mixing:
rms(total) = 0.33491E+01 rms(broyden)= 0.33455E+01
rms(prec ) = 0.37986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
1.6758 0.5281 0.5281 0.4722 0.4722 0.3263 0.3263 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16176.86401387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54909352
PAW double counting = 219420.49495681 -219750.36056196
entropy T*S EENTRO = -0.01011543
eigenvalues EBANDS = -2006.62762395
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.60815014 eV
energy without entropy = 48.61826557 energy(sigma->0) = 48.61152195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.7428586E+01 (-0.6019942E+00)
number of electron 169.9999942 magnetization
augmentation part 52.0979715 magnetization
Broyden mixing:
rms(total) = 0.28988E+01 rms(broyden)= 0.28972E+01
rms(prec ) = 0.33966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
1.6374 0.7150 0.7150 0.3806 0.3806 0.3844 0.3844 0.3361 0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16159.96075624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.13270514
PAW double counting = 222662.64052552 -222991.59324462
entropy T*S EENTRO = -0.05979522
eigenvalues EBANDS = -2017.54911339
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.03673619 eV
energy without entropy = 56.09653142 energy(sigma->0) = 56.05666794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.3018691E+01 (-0.9495740E+00)
number of electron 169.9999958 magnetization
augmentation part 51.7181920 magnetization
Broyden mixing:
rms(total) = 0.21845E+01 rms(broyden)= 0.21797E+01
rms(prec ) = 0.24474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
1.6297 0.7815 0.7815 0.5124 0.5124 0.3612 0.3612 0.3564 0.1522 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16147.92631759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.11993459
PAW double counting = 225275.91745556 -225604.12056722
entropy T*S EENTRO = 0.03450130
eigenvalues EBANDS = -2027.39599411
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.05542754 eV
energy without entropy = 59.02092624 energy(sigma->0) = 59.04392710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1133337E+01 (-0.1301077E+00)
number of electron 169.9999957 magnetization
augmentation part 51.5656485 magnetization
Broyden mixing:
rms(total) = 0.18995E+01 rms(broyden)= 0.18988E+01
rms(prec ) = 0.21676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
1.6352 0.8542 0.8542 0.3838 0.3838 0.4919 0.4919 0.3848 0.2372 0.2372
0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16136.50595694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.09612168
PAW double counting = 227655.73040101 -227983.83313878
entropy T*S EENTRO = 0.01011458
eigenvalues EBANDS = -2037.73519152
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.18876504 eV
energy without entropy = 60.17865046 energy(sigma->0) = 60.18539351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1714675E+00 (-0.4681529E-01)
number of electron 169.9999959 magnetization
augmentation part 51.4255905 magnetization
Broyden mixing:
rms(total) = 0.17270E+01 rms(broyden)= 0.17263E+01
rms(prec ) = 0.20861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
1.7227 0.9110 0.9110 0.5207 0.5207 0.4019 0.4019 0.3936 0.3308 0.2239
0.0973 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16126.24088962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.03723372
PAW double counting = 228201.84155312 -228530.23001162
entropy T*S EENTRO = -0.02810509
eigenvalues EBANDS = -2047.44596296
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.36023257 eV
energy without entropy = 60.38833766 energy(sigma->0) = 60.36960093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2392862E+00 (-0.4132242E+00)
number of electron 169.9999946 magnetization
augmentation part 51.3368550 magnetization
Broyden mixing:
rms(total) = 0.13197E+01 rms(broyden)= 0.13186E+01
rms(prec ) = 0.16515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
1.8457 1.2038 1.2038 0.6318 0.6318 0.3850 0.3850 0.4181 0.4181 0.3369
0.1901 0.0972 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16131.98350575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.16076374
PAW double counting = 228102.65571809 -228431.32968620
entropy T*S EENTRO = -0.00412297
eigenvalues EBANDS = -2041.32606316
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.59951877 eV
energy without entropy = 60.60364173 energy(sigma->0) = 60.60089309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2510951E+00 (-0.3890493E+00)
number of electron 169.9999913 magnetization
augmentation part 51.2256890 magnetization
Broyden mixing:
rms(total) = 0.12849E+01 rms(broyden)= 0.12813E+01
rms(prec ) = 0.15238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.9417 1.2740 1.2740 0.6577 0.6577 0.3825 0.3825 0.3451 0.3451 0.3426
0.3426 0.1710 0.0974 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16127.45119237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.01842244
PAW double counting = 228178.10841816 -228508.14796525
entropy T*S EENTRO = -0.04725947
eigenvalues EBANDS = -2044.05622469
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.85061383 eV
energy without entropy = 60.89787330 energy(sigma->0) = 60.86636698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1031023E-02 (-0.1353593E+00)
number of electron 169.9999925 magnetization
augmentation part 51.3001534 magnetization
Broyden mixing:
rms(total) = 0.12506E+01 rms(broyden)= 0.12498E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.2676 1.2473 1.2473 0.6851 0.6851 0.3780 0.3780 0.4247 0.4247 0.3641
0.3641 0.2956 0.1764 0.0977 0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16129.63450706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.04346318
PAW double counting = 227162.30662632 -227492.61334888
entropy T*S EENTRO = -0.04314661
eigenvalues EBANDS = -2041.63385711
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.85164485 eV
energy without entropy = 60.89479146 energy(sigma->0) = 60.86602705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.1424533E+00 (-0.1799834E+00)
number of electron 169.9999912 magnetization
augmentation part 51.0903859 magnetization
Broyden mixing:
rms(total) = 0.21230E+01 rms(broyden)= 0.21220E+01
rms(prec ) = 0.25088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
2.5067 1.0767 1.0767 0.7403 0.7403 0.6380 0.6380 0.3864 0.3864 0.3945
0.3945 0.3267 0.1972 0.1479 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16113.63634166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78573163
PAW double counting = 232310.57242487 -232642.22939042
entropy T*S EENTRO = -0.04091719
eigenvalues EBANDS = -2056.16873065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.70919158 eV
energy without entropy = 60.75010877 energy(sigma->0) = 60.72283065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.7832880E+00 (-0.3098741E+00)
number of electron 169.9999934 magnetization
augmentation part 51.0786595 magnetization
Broyden mixing:
rms(total) = 0.14475E+01 rms(broyden)= 0.14458E+01
rms(prec ) = 0.15591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
2.8971 1.0643 1.0643 0.8084 0.8084 0.6438 0.6438 0.3845 0.3845 0.4126
0.4126 0.3299 0.2508 0.2066 0.1544 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16105.26224212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54391746
PAW double counting = 237906.69774445 -238239.14124084
entropy T*S EENTRO = -0.05875393
eigenvalues EBANDS = -2062.71336044
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.49247959 eV
energy without entropy = 61.55123353 energy(sigma->0) = 61.51206424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.2098629E+00 (-0.4855825E-01)
number of electron 169.9999937 magnetization
augmentation part 51.0873651 magnetization
Broyden mixing:
rms(total) = 0.12802E+01 rms(broyden)= 0.12797E+01
rms(prec ) = 0.13175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.8298 1.1081 1.1081 0.8337 0.8337 0.6999 0.6999 0.3844 0.3844 0.4021
0.4021 0.3895 0.3895 0.3197 0.2002 0.1520 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16100.82697651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40144128
PAW double counting = 241578.75311882 -241911.82145084
entropy T*S EENTRO = -0.06555785
eigenvalues EBANDS = -2066.16464744
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.70234248 eV
energy without entropy = 61.76790033 energy(sigma->0) = 61.72419509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.8084109E-01 (-0.2158069E-01)
number of electron 169.9999939 magnetization
augmentation part 51.2080620 magnetization
Broyden mixing:
rms(total) = 0.57840E+00 rms(broyden)= 0.57784E+00
rms(prec ) = 0.65779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
2.8488 1.0406 1.0406 1.0726 1.0726 0.6503 0.6503 0.3831 0.3831 0.4758
0.4758 0.3820 0.3820 0.3176 0.2837 0.2019 0.1525 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16102.56810693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.29788107
PAW double counting = 244894.40822806 -245227.71561705
entropy T*S EENTRO = -0.07358738
eigenvalues EBANDS = -2064.15371138
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.62150139 eV
energy without entropy = 61.69508877 energy(sigma->0) = 61.64603052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.6608190E-01 (-0.8338438E-02)
number of electron 169.9999936 magnetization
augmentation part 51.1707448 magnetization
Broyden mixing:
rms(total) = 0.43478E+00 rms(broyden)= 0.43461E+00
rms(prec ) = 0.50065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
2.7098 1.1619 1.1619 1.2543 1.2543 0.6660 0.6660 0.6077 0.6077 0.3840
0.3840 0.4155 0.4155 0.3433 0.2827 0.2827 0.2010 0.1523 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16102.29832496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.33773846
PAW double counting = 245583.79414152 -245916.91005520
entropy T*S EENTRO = -0.07000204
eigenvalues EBANDS = -2064.59232948
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.68758330 eV
energy without entropy = 61.75758534 energy(sigma->0) = 61.71091731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2313184E-01 (-0.1532218E-01)
number of electron 169.9999941 magnetization
augmentation part 51.0958906 magnetization
Broyden mixing:
rms(total) = 0.32354E+00 rms(broyden)= 0.32275E+00
rms(prec ) = 0.40633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.7195 1.1711 1.1711 1.2484 1.2484 0.6554 0.6554 0.6454 0.6454 0.3842
0.3842 0.4193 0.4193 0.3404 0.2890 0.2890 0.0979 0.0979 0.1525 0.1970
0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.55681806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40417002
PAW double counting = 246247.23956665 -246579.82901308
entropy T*S EENTRO = -0.07590510
eigenvalues EBANDS = -2065.89770030
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.71071513 eV
energy without entropy = 61.78662024 energy(sigma->0) = 61.73601684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.1046565E-01 (-0.1835729E-02)
number of electron 169.9999940 magnetization
augmentation part 51.1027781 magnetization
Broyden mixing:
rms(total) = 0.24021E+00 rms(broyden)= 0.24019E+00
rms(prec ) = 0.31200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.4075 2.4075 1.1364 1.1364 0.9332 0.9332 0.7371 0.6664 0.6664 0.4949
0.4949 0.3841 0.3841 0.3846 0.3846 0.3243 0.3077 0.2808 0.2015 0.1524
0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.40596830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39118873
PAW double counting = 246703.14147443 -247035.74110236
entropy T*S EENTRO = -0.07627978
eigenvalues EBANDS = -2066.01454694
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.72118079 eV
energy without entropy = 61.79746057 energy(sigma->0) = 61.74660738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9139233E-02 (-0.5897902E-02)
number of electron 169.9999943 magnetization
augmentation part 51.1554824 magnetization
Broyden mixing:
rms(total) = 0.14032E+00 rms(broyden)= 0.13967E+00
rms(prec ) = 0.19278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.4825 2.4825 1.1388 1.1388 0.9678 0.9678 0.7525 0.6505 0.6505 0.5399
0.5399 0.3841 0.3841 0.3963 0.3963 0.3544 0.3118 0.3118 0.2583 0.2016
0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.22450819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.33438058
PAW double counting = 246986.00462201 -247318.52033932
entropy T*S EENTRO = -0.06946216
eigenvalues EBANDS = -2066.22078790
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73032002 eV
energy without entropy = 61.79978218 energy(sigma->0) = 61.75347407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.2218277E-02 (-0.1389971E-02)
number of electron 169.9999942 magnetization
augmentation part 51.1490966 magnetization
Broyden mixing:
rms(total) = 0.56248E-01 rms(broyden)= 0.55917E-01
rms(prec ) = 0.80481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.7037 2.7037 1.1361 1.1361 1.0304 1.0304 0.6409 0.6409 0.6601 0.6601
0.3841 0.3841 0.5716 0.4604 0.4604 0.3870 0.3870 0.3227 0.3227 0.2697
0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.33605679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.34612348
PAW double counting = 246840.83803054 -247173.30973176
entropy T*S EENTRO = -0.06971925
eigenvalues EBANDS = -2066.16252293
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73253830 eV
energy without entropy = 61.80225755 energy(sigma->0) = 61.75577805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1665651E-02 (-0.3087353E-03)
number of electron 169.9999942 magnetization
augmentation part 51.1424649 magnetization
Broyden mixing:
rms(total) = 0.42813E-01 rms(broyden)= 0.42694E-01
rms(prec ) = 0.58822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.6513 2.6513 1.1426 1.1426 1.2421 1.2421 0.8173 0.8173 0.6443 0.6443
0.3841 0.3841 0.5082 0.5082 0.4768 0.4768 0.3969 0.3969 0.3214 0.3214
0.2691 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.32521695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35614155
PAW double counting = 247053.73949282 -247386.18132461
entropy T*S EENTRO = -0.06888615
eigenvalues EBANDS = -2066.21574902
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73087265 eV
energy without entropy = 61.79975880 energy(sigma->0) = 61.75383470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.2962193E-03 (-0.2234280E-03)
number of electron 169.9999942 magnetization
augmentation part 51.1384230 magnetization
Broyden mixing:
rms(total) = 0.36818E-01 rms(broyden)= 0.36680E-01
rms(prec ) = 0.45077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.4981 2.4981 1.6771 1.6771 1.1580 1.1580 0.9157 0.9157 0.6434 0.6434
0.3841 0.3841 0.5171 0.5171 0.5158 0.5158 0.3935 0.3935 0.3973 0.3224
0.3224 0.2692 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.39368836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.36205383
PAW double counting = 247155.94513901 -247488.41154021
entropy T*S EENTRO = -0.06885232
eigenvalues EBANDS = -2066.12895053
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73057643 eV
energy without entropy = 61.79942875 energy(sigma->0) = 61.75352720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.2148531E-03 (-0.3256449E-03)
number of electron 169.9999942 magnetization
augmentation part 51.1566490 magnetization
Broyden mixing:
rms(total) = 0.49955E-01 rms(broyden)= 0.49866E-01
rms(prec ) = 0.55062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.6473 2.6473 1.6611 1.6611 1.1522 1.1522 0.8766 0.8766 0.6421 0.6421
0.3841 0.3841 0.6280 0.5082 0.5082 0.5486 0.5486 0.3929 0.3929 0.4211
0.3226 0.3226 0.2692 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.55607148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.34631614
PAW double counting = 247260.39598913 -247592.92127110
entropy T*S EENTRO = -0.06772037
eigenvalues EBANDS = -2065.89286605
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73079128 eV
energy without entropy = 61.79851165 energy(sigma->0) = 61.75336474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1793529E-03 (-0.2892077E-04)
number of electron 169.9999942 magnetization
augmentation part 51.1547857 magnetization
Broyden mixing:
rms(total) = 0.32293E-01 rms(broyden)= 0.32291E-01
rms(prec ) = 0.35868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
2.6768 2.6768 1.6440 1.6440 1.1500 1.1500 0.9493 0.9493 0.8510 0.8510
0.6403 0.6403 0.3841 0.3841 0.5259 0.5259 0.5281 0.5281 0.3916 0.3916
0.3987 0.3223 0.3223 0.2692 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.51736574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.34811274
PAW double counting = 247148.41507272 -247480.93310524
entropy T*S EENTRO = -0.06800392
eigenvalues EBANDS = -2065.94015493
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73097064 eV
energy without entropy = 61.79897456 energy(sigma->0) = 61.75363861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1533856E-03 (-0.2473477E-04)
number of electron 169.9999942 magnetization
augmentation part 51.1496096 magnetization
Broyden mixing:
rms(total) = 0.83984E-02 rms(broyden)= 0.83656E-02
rms(prec ) = 0.94359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
2.7046 2.7046 1.7662 1.7662 1.1498 1.1498 1.1405 1.1405 0.8569 0.8569
0.6404 0.6404 0.3841 0.3841 0.6224 0.5259 0.5259 0.5206 0.5206 0.3918
0.3918 0.4000 0.3223 0.3223 0.2692 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.45942199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35310823
PAW double counting = 247045.70341601 -247378.20926021
entropy T*S EENTRO = -0.06833975
eigenvalues EBANDS = -2066.01479327
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73112402 eV
energy without entropy = 61.79946377 energy(sigma->0) = 61.75390394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2379928E-04 (-0.5540057E-05)
number of electron 169.9999942 magnetization
augmentation part 51.1499304 magnetization
Broyden mixing:
rms(total) = 0.62473E-02 rms(broyden)= 0.62380E-02
rms(prec ) = 0.83270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
2.8908 2.5374 1.6886 1.6886 1.5682 1.1506 1.1506 0.9378 0.9378 0.8653
0.8653 0.6404 0.6404 0.6677 0.3841 0.3841 0.5273 0.5273 0.5104 0.5104
0.3918 0.3918 0.3979 0.3223 0.3223 0.2692 0.2016 0.1524 0.0979 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 45.58591792
-Hartree energ DENC = -16101.39601442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.35101085
PAW double counting = 247019.64076201 -247352.14990837
entropy T*S EENTRO = -0.06839433
eigenvalues EBANDS = -2066.07277054
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.73110022 eV
energy without entropy = 61.79949455 energy(sigma->0) = 61.75389833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------