vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 21:05:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.968 0.741 0.360- 35 1.42 2 2.58
2 0.002 0.871 0.362- 16 1.95 1 2.58
3 0.119 0.329 0.289- 28 2.07 23 2.17
4 0.249 0.323 0.623-
5 0.294 0.839 0.623-
6 0.568 0.723 0.750- 25 2.20
7 0.725 0.264 0.076- 28 2.49
8 0.707 0.037 0.506- 11 0.59 22 1.99
9 0.946 0.162 0.116- 28 2.53
10 0.975 0.771 0.045- 19 0.32 26 1.74 30 2.27
11 0.762 0.049 0.474- 8 0.59 22 1.99
12 0.795 0.860 0.670-
13 0.255 0.028 0.511-
14 0.477 0.164 0.839- 20 1.05
15 0.117 0.902 0.865- 31 2.61
16 0.767 0.892 0.304- 2 1.95 30 2.52
17 0.545 0.219 0.308-
18 0.515 0.568 0.166-
19 0.992 0.775 0.019- 10 0.32 26 1.77 30 2.30
20 0.386 0.201 0.866- 14 1.05
21 0.982 0.194 0.829- 27 1.30
22 0.908 0.021 0.618- 8 1.99 11 1.99
23 0.083 0.438 0.292- 3 2.17
24 0.815 0.436 0.009-
25 0.326 0.678 0.677- 6 2.20
26 0.781 0.810 0.002- 10 1.74 19 1.77 30 2.23
27 0.833 0.172 0.868- 21 1.30
28 0.916 0.261 0.262- 3 2.07 7 2.49 9 2.53
29 0.579 0.800 0.433-
30 0.950 0.880 0.112- 26 2.23 10 2.27 19 2.30 16 2.52
31 0.941 0.012 0.915- 15 2.61
32 0.140 0.567 0.090-
33 0.780 0.316 0.577-
34 0.205 0.979 0.309-
35 0.833 0.789 0.378- 1 1.42
-----------------------------------------------------------------------------
| |
| 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.968048120 0.740658850 0.360263200
0.001623180 0.871410870 0.362457870
0.119413260 0.328861620 0.289339150
0.248690040 0.322560500 0.623231360
0.294061060 0.838619430 0.622703310
0.567558710 0.722715630 0.750215000
0.724539080 0.263967870 0.076250400
0.706533220 0.037394000 0.505622250
0.945504290 0.161557630 0.115561180
0.974745780 0.770561900 0.044754360
0.761544840 0.049372940 0.474332810
0.795069600 0.859561200 0.669729750
0.254885270 0.027810260 0.511169460
0.477078380 0.163988670 0.838867110
0.116634690 0.901513140 0.864614560
0.767320840 0.891846720 0.303534750
0.545323870 0.219032630 0.308218290
0.514834270 0.567972600 0.165739290
0.992335140 0.775317460 0.019354630
0.386253750 0.200990070 0.865815010
0.982121460 0.194265600 0.828825190
0.907974090 0.021385660 0.617765050
0.083101630 0.438262780 0.292133750
0.815318490 0.436361960 0.008650900
0.326380340 0.677601840 0.677278080
0.780508940 0.810179220 0.001691420
0.832580140 0.172306250 0.867967330
0.915584260 0.261369910 0.261784380
0.579043360 0.800173700 0.432724090
0.950216540 0.879530770 0.111943270
0.940550460 0.011821620 0.915449140
0.140262840 0.567229010 0.090401100
0.779794880 0.316328160 0.576949190
0.204987420 0.978937230 0.309226250
0.833150120 0.788915540 0.377852860
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= 88
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 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 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 = 0.28E-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
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 20
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)
0.96804812 0.74065885 0.36026320
0.00162318 0.87141087 0.36245787
0.11941326 0.32886162 0.28933915
0.24869004 0.32256050 0.62323136
0.29406106 0.83861943 0.62270331
0.56755871 0.72271563 0.75021500
0.72453908 0.26396787 0.07625040
0.70653322 0.03739400 0.50562225
0.94550429 0.16155763 0.11556118
0.97474578 0.77056190 0.04475436
0.76154484 0.04937294 0.47433281
0.79506960 0.85956120 0.66972975
0.25488527 0.02781026 0.51116946
0.47707838 0.16398867 0.83886711
0.11663469 0.90151314 0.86461456
0.76732084 0.89184672 0.30353475
0.54532387 0.21903263 0.30821829
0.51483427 0.56797260 0.16573929
0.99233514 0.77531746 0.01935463
0.38625375 0.20099007 0.86581501
0.98212146 0.19426560 0.82882519
0.90797409 0.02138566 0.61776505
0.08310163 0.43826278 0.29213375
0.81531849 0.43636196 0.00865090
0.32638034 0.67760184 0.67727808
0.78050894 0.81017922 0.00169142
0.83258014 0.17230625 0.86796733
0.91558426 0.26136991 0.26178438
0.57904336 0.80017370 0.43272409
0.95021654 0.87953077 0.11194327
0.94055046 0.01182162 0.91544914
0.14026284 0.56722901 0.09040110
0.77979488 0.31632816 0.57694919
0.20498742 0.97893723 0.30922625
0.83315012 0.78891554 0.37785286
position of ions in cartesian coordinates (Angst):
7.41824955 14.56364903 3.90426597
0.01243859 17.13463908 3.92805018
0.91507575 6.46643892 3.13564360
1.90573665 6.34253937 6.75412029
2.25341931 16.48985771 6.74839767
4.34925915 14.21082970 8.13027501
5.55221542 5.19042662 0.82634541
5.41423472 0.73528196 5.47955979
7.24549392 3.17672383 1.25236655
7.46957439 15.15163570 0.48501464
5.83579426 0.97082506 5.14046799
6.09269785 16.90163783 7.25803543
1.95321131 0.54683592 5.53967634
3.65589933 3.22452562 9.09102098
0.89378329 17.72654302 9.37005279
5.88005633 17.53647124 3.28948500
4.17887135 4.30686051 3.34024175
3.94522649 11.16810203 1.79615978
7.60436341 15.24514475 0.20975116
2.95990111 3.95208785 9.38306238
7.52609496 3.81986392 8.98219408
6.95789625 0.42050837 6.69488047
0.63681610 8.61760487 3.16592940
6.24786712 8.58022886 0.09375205
2.50108518 13.32375274 7.33983865
5.98111806 15.93063502 0.01833036
6.38014487 3.38807502 9.40638763
7.01621374 5.13934268 2.83702539
4.43726717 15.73389548 4.68954347
7.28160437 17.29430148 1.21315832
7.20753223 0.23244970 9.92096035
1.07484817 11.15348075 0.97970022
5.97564614 6.21999224 6.25254838
1.57083910 19.24894065 3.35116527
6.38451268 15.51252515 4.09488969
--------------------------------------------------------------------------------------------------------
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 186665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3160. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1051 (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 : 1408
total energy-change (2. order) : 0.1348218E+04 (-0.3800180E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2173.66486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.13124279
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00568298
eigenvalues EBANDS = -163.43414169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1348.21769926 eV
energy without entropy = 1348.21201628 energy(sigma->0) = 1348.21580493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6074956E+03 (-0.5821867E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2173.66486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.13124279
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01581348
eigenvalues EBANDS = -770.90820407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.72214041 eV
energy without entropy = 740.73795389 energy(sigma->0) = 740.72741157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.1502149E+03 (-0.1430971E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2173.66486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.13124279
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00043799
eigenvalues EBANDS = -921.13937765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.50721830 eV
energy without entropy = 590.50678031 energy(sigma->0) = 590.50707231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1902814E+02 (-0.1876107E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2173.66486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.13124279
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02103506
eigenvalues EBANDS = -940.18811884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.47907419 eV
energy without entropy = 571.45803913 energy(sigma->0) = 571.47206250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6878165E+00 (-0.6842484E+00)
number of electron 136.0000012 magnetization 0.0927555
augmentation part -7.8813517 magnetization 0.0827372
Broyden mixing:
rms(total) = 0.13485E+03 rms(broyden)= 0.13485E+03
rms(prec ) = 0.13490E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2173.66486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.13124279
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02312655
eigenvalues EBANDS = -940.87802678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.79125773 eV
energy without entropy = 570.76813118 energy(sigma->0) = 570.78354888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1883940E+02 (-0.1082787E+03)
number of electron 136.0000020 magnetization 0.0853190
augmentation part -8.3477414 magnetization 0.0488226
Broyden mixing:
rms(total) = 0.31419E+02 rms(broyden)= 0.31419E+02
rms(prec ) = 0.31710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2463.97037006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.77650759
PAW double counting = 1936421.56685518 -1935864.89915439
entropy T*S EENTRO = 0.00262947
eigenvalues EBANDS = -637.56645057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.63066071 eV
energy without entropy = 589.62803124 energy(sigma->0) = 589.62978422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.2011135E+02 (-0.4069409E+02)
number of electron 136.0000009 magnetization 0.0915293
augmentation part -6.9331463 magnetization -0.0564659
Broyden mixing:
rms(total) = 0.24122E+02 rms(broyden)= 0.24122E+02
rms(prec ) = 0.24480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
1.2277 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2247.08861614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.21777943
PAW double counting = 1385932.03440114 -1385374.94903044
entropy T*S EENTRO = -0.04889335
eigenvalues EBANDS = -829.26173295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.74200749 eV
energy without entropy = 609.79090084 energy(sigma->0) = 609.75830527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2402475E+02 (-0.4169467E+02)
number of electron 136.0000010 magnetization 0.0938966
augmentation part -7.1478690 magnetization -0.1113063
Broyden mixing:
rms(total) = 0.19436E+02 rms(broyden)= 0.19436E+02
rms(prec ) = 0.19919E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
1.2414 0.5773 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2352.72350641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.16073377
PAW double counting = 1686419.74284363 -1685863.66463519
entropy T*S EENTRO = -0.01474434
eigenvalues EBANDS = -702.68612974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.76675285 eV
energy without entropy = 633.78149718 energy(sigma->0) = 633.77166763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1437933E+02 (-0.1087315E+02)
number of electron 136.0000012 magnetization 0.1023111
augmentation part -7.3632895 magnetization 0.1223941
Broyden mixing:
rms(total) = 0.22365E+02 rms(broyden)= 0.22365E+02
rms(prec ) = 0.22581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
1.2141 0.5725 0.1571 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2348.14249751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.78810464
PAW double counting = 1718983.03421737 -1718427.06399883
entropy T*S EENTRO = -0.04952425
eigenvalues EBANDS = -693.11766910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 648.14608170 eV
energy without entropy = 648.19560595 energy(sigma->0) = 648.16258978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.4134662E+00 (-0.1509288E+01)
number of electron 136.0000012 magnetization 0.0141480
augmentation part -7.4073134 magnetization -0.0161272
Broyden mixing:
rms(total) = 0.28952E+02 rms(broyden)= 0.28952E+02
rms(prec ) = 0.29074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
1.5317 0.9118 0.4590 0.4590 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2339.22823941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.21752445
PAW double counting = 1659588.22058027 -1659032.05189648
entropy T*S EENTRO = 0.00860415
eigenvalues EBANDS = -701.44563481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 648.55954793 eV
energy without entropy = 648.55094378 energy(sigma->0) = 648.55667988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2445041E+02 (-0.1669879E+02)
number of electron 136.0000026 magnetization -0.0690012
augmentation part -8.5868901 magnetization 0.1385161
Broyden mixing:
rms(total) = 0.29683E+02 rms(broyden)= 0.29683E+02
rms(prec ) = 0.29910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.1475 0.8526 0.4395 0.4395 0.5652 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2387.95364976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.21246275
PAW double counting = 1754411.46836842 -1753856.67910138
entropy T*S EENTRO = 0.02806785
eigenvalues EBANDS = -679.81574737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.10913367 eV
energy without entropy = 624.08106582 energy(sigma->0) = 624.09977772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2674118E+02 (-0.9076652E+01)
number of electron 136.0000012 magnetization -0.0954914
augmentation part -7.3203205 magnetization -0.1598177
Broyden mixing:
rms(total) = 0.33458E+02 rms(broyden)= 0.33458E+02
rms(prec ) = 0.33499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
1.4238 1.4238 0.8135 0.3419 0.3419 0.4818 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2333.78767677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.00136849
PAW double counting = 2006996.13084115 -2006441.45799444
entropy T*S EENTRO = -0.01784892
eigenvalues EBANDS = -705.28930134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.85030985 eV
energy without entropy = 650.86815878 energy(sigma->0) = 650.85625950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4110639E+01 (-0.3840905E+01)
number of electron 136.0000021 magnetization -0.2329644
augmentation part -8.0147446 magnetization 0.6068174
Broyden mixing:
rms(total) = 0.30688E+02 rms(broyden)= 0.30688E+02
rms(prec ) = 0.30779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7496
1.6077 1.6077 0.6846 0.6846 0.3644 0.3644 0.4104 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2364.85418631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.98226804
PAW double counting = 2091989.77696391 -2091435.32485285
entropy T*S EENTRO = -0.06015918
eigenvalues EBANDS = -670.86820779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.96094840 eV
energy without entropy = 655.02110758 energy(sigma->0) = 654.98100146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8485758E+00 (-0.8921014E+00)
number of electron 136.0000022 magnetization -0.4040549
augmentation part -8.0466596 magnetization 1.6912049
Broyden mixing:
rms(total) = 0.27927E+02 rms(broyden)= 0.27927E+02
rms(prec ) = 0.28013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
1.5999 1.5999 0.6814 0.6814 0.3733 0.3733 0.3922 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2363.86902585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.23813359
PAW double counting = 2243306.43777407 -2242752.15415785
entropy T*S EENTRO = 0.01272368
eigenvalues EBANDS = -671.65331495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.80952417 eV
energy without entropy = 655.79680049 energy(sigma->0) = 655.80528295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2235039E+01 (-0.6546428E+00)
number of electron 136.0000019 magnetization -0.6130403
augmentation part -7.9631656 magnetization 1.5847014
Broyden mixing:
rms(total) = 0.24209E+02 rms(broyden)= 0.24209E+02
rms(prec ) = 0.24289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
1.8291 1.2059 0.8118 0.8118 0.7301 0.7301 0.3844 0.3844 0.3039 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2370.60292271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.66659882
PAW double counting = 2307509.64637446 -2306955.40386236
entropy T*S EENTRO = 0.01283978
eigenvalues EBANDS = -664.21492604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.04456297 eV
energy without entropy = 658.03172319 energy(sigma->0) = 658.04028304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.3100332E+01 (-0.6153458E+00)
number of electron 136.0000017 magnetization -0.6376006
augmentation part -7.9964064 magnetization 1.4103540
Broyden mixing:
rms(total) = 0.21483E+02 rms(broyden)= 0.21483E+02
rms(prec ) = 0.21538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
1.5834 1.5834 0.9894 0.9894 0.7163 0.7163 0.3804 0.3804 0.3549 0.3549
0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2371.63157897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.03156603
PAW double counting = 2329683.31258059 -2329129.13088940
entropy T*S EENTRO = 0.00317196
eigenvalues EBANDS = -660.65048149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.14489533 eV
energy without entropy = 661.14172337 energy(sigma->0) = 661.14383801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5056307E-01 (-0.2688151E+00)
number of electron 136.0000017 magnetization -0.6972660
augmentation part -8.0119105 magnetization 1.4716294
Broyden mixing:
rms(total) = 0.19406E+02 rms(broyden)= 0.19406E+02
rms(prec ) = 0.19460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.5710 1.5710 1.0406 1.0406 0.7211 0.7211 0.3803 0.3803 0.3038 0.3458
0.3458 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2375.73605644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50592325
PAW double counting = 2317855.26002012 -2317301.10499842
entropy T*S EENTRO = 0.02741250
eigenvalues EBANDS = -656.11978091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.09433226 eV
energy without entropy = 661.06691977 energy(sigma->0) = 661.08519476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3689460E+00 (-0.1230694E+00)
number of electron 136.0000017 magnetization -0.9577920
augmentation part -8.0303005 magnetization 1.1671216
Broyden mixing:
rms(total) = 0.20624E+02 rms(broyden)= 0.20624E+02
rms(prec ) = 0.20672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
1.4459 1.4459 1.7133 1.3324 0.7029 0.7029 0.3930 0.3930 0.4449 0.4449
0.3428 0.3428 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.75112541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.17484218
PAW double counting = 2258728.21340500 -2258174.02436227
entropy T*S EENTRO = 0.01203930
eigenvalues EBANDS = -657.08549479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.46327831 eV
energy without entropy = 661.45123901 energy(sigma->0) = 661.45926521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2617657E+01 (-0.1937097E+00)
number of electron 136.0000018 magnetization -2.0051231
augmentation part -7.9840436 magnetization 0.0877749
Broyden mixing:
rms(total) = 0.22230E+02 rms(broyden)= 0.22230E+02
rms(prec ) = 0.22261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
2.0398 2.0398 1.2543 1.2543 0.9793 0.8503 0.8503 0.3869 0.3869 0.5271
0.4574 0.4574 0.3043 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.39474888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.35437817
PAW double counting = 2185282.56237090 -2184728.27791886
entropy T*S EENTRO = 0.00596554
eigenvalues EBANDS = -655.73401350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.08093569 eV
energy without entropy = 664.07497015 energy(sigma->0) = 664.07894718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4154899E+01 (-0.1677299E+01)
number of electron 136.0000017 magnetization -2.1004535
augmentation part -7.9479928 magnetization -0.0189029
Broyden mixing:
rms(total) = 0.20357E+02 rms(broyden)= 0.20357E+02
rms(prec ) = 0.20385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
2.1048 2.1048 1.2267 1.2267 1.0857 0.8155 0.8155 0.3865 0.3865 0.5780
0.4479 0.4479 0.3171 0.3171 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.55038753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.31929637
PAW double counting = 2234762.07303219 -2234207.62919618
entropy T*S EENTRO = -0.00052397
eigenvalues EBANDS = -654.61145191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.23583489 eV
energy without entropy = 668.23635886 energy(sigma->0) = 668.23600955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7766434E+00 (-0.3549068E+00)
number of electron 136.0000017 magnetization -2.1412855
augmentation part -7.9387890 magnetization -0.2707048
Broyden mixing:
rms(total) = 0.17316E+02 rms(broyden)= 0.17316E+02
rms(prec ) = 0.17342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
2.1233 2.1233 1.2126 1.2126 1.1415 0.7639 0.7639 0.3865 0.3865 0.6142
0.4472 0.4472 0.3076 0.3076 0.1820 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.32354996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.10068857
PAW double counting = 2271630.63372857 -2271076.19707382
entropy T*S EENTRO = -0.02977562
eigenvalues EBANDS = -654.24382095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.01247832 eV
energy without entropy = 669.04225394 energy(sigma->0) = 669.02240353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5212188E-02 (-0.8199342E-01)
number of electron 136.0000017 magnetization -2.2603872
augmentation part -7.9357838 magnetization -0.4242331
Broyden mixing:
rms(total) = 0.16601E+02 rms(broyden)= 0.16601E+02
rms(prec ) = 0.16626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
1.8618 1.8618 1.2912 1.2912 1.1658 0.8733 0.8733 0.5040 0.3865 0.3865
0.5508 0.4447 0.4447 0.3038 0.3067 0.3350 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.49934090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.16782983
PAW double counting = 2288970.47226360 -2288416.01616291
entropy T*S EENTRO = -0.00803312
eigenvalues EBANDS = -654.04728937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.00726613 eV
energy without entropy = 669.01529925 energy(sigma->0) = 669.00994384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3736369E+00 (-0.2168935E+00)
number of electron 136.0000017 magnetization -2.2265732
augmentation part -7.9458496 magnetization -0.3225099
Broyden mixing:
rms(total) = 0.16886E+02 rms(broyden)= 0.16886E+02
rms(prec ) = 0.16922E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
1.8784 1.8784 1.2691 1.2691 1.2277 0.8307 0.8307 0.4923 0.4923 0.3867
0.3867 0.5829 0.4224 0.4224 0.3745 0.3745 0.3004 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2376.97600910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.90275217
PAW double counting = 2277419.28037277 -2276864.86161563
entropy T*S EENTRO = -0.02716653
eigenvalues EBANDS = -651.15285882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.63362919 eV
energy without entropy = 668.66079572 energy(sigma->0) = 668.64268470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1600830E+01 (-0.1827657E+01)
number of electron 136.0000017 magnetization -2.2338356
augmentation part -7.9349377 magnetization -0.3092163
Broyden mixing:
rms(total) = 0.15008E+02 rms(broyden)= 0.15008E+02
rms(prec ) = 0.15033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
1.8659 1.8659 1.2738 1.2738 1.1663 0.6509 0.6509 0.8425 0.8425 0.3867
0.3867 0.5864 0.4200 0.4200 0.3930 0.3930 0.3083 0.3017 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2374.60088347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.37582360
PAW double counting = 2381311.88222555 -2380757.46531513
entropy T*S EENTRO = 0.00318252
eigenvalues EBANDS = -651.48258550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.23445903 eV
energy without entropy = 670.23127652 energy(sigma->0) = 670.23339820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1500522E+01 (-0.2375009E+00)
number of electron 136.0000017 magnetization -2.4266890
augmentation part -7.9284081 magnetization -0.4651022
Broyden mixing:
rms(total) = 0.14020E+02 rms(broyden)= 0.14020E+02
rms(prec ) = 0.14044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
2.1610 2.1610 1.2321 1.2321 0.8819 0.8819 1.0049 0.8569 0.8569 0.3865
0.3865 0.5311 0.4604 0.4604 0.3687 0.3687 0.3102 0.3002 0.2846 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.44545009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.82891821
PAW double counting = 2416965.31920471 -2416410.90654884
entropy T*S EENTRO = -0.00415398
eigenvalues EBANDS = -651.67281172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 671.73498055 eV
energy without entropy = 671.73913453 energy(sigma->0) = 671.73636521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2238641E+01 (-0.3405997E+00)
number of electron 136.0000017 magnetization -2.4111972
augmentation part -7.9158644 magnetization -0.7451825
Broyden mixing:
rms(total) = 0.13001E+02 rms(broyden)= 0.13001E+02
rms(prec ) = 0.13032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7454
2.1717 2.1717 1.2342 1.2342 0.9128 0.9128 1.0267 0.8460 0.8460 0.3863
0.3863 0.5327 0.4624 0.4624 0.3330 0.3330 0.3007 0.3096 0.3162 0.3162
0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.25919429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.91949306
PAW double counting = 2473454.78788482 -2472900.34456263
entropy T*S EENTRO = 0.01372884
eigenvalues EBANDS = -651.57840051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.97362184 eV
energy without entropy = 673.95989300 energy(sigma->0) = 673.96904556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1959220E+00 (-0.2246818E-01)
number of electron 136.0000017 magnetization -2.1020682
augmentation part -7.9117498 magnetization -0.2911426
Broyden mixing:
rms(total) = 0.13041E+02 rms(broyden)= 0.13041E+02
rms(prec ) = 0.13072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
2.1448 2.1448 1.2632 1.2632 1.2365 1.2365 0.8734 0.8734 0.6368 0.6368
0.4448 0.4448 0.3866 0.3866 0.4454 0.4454 0.4653 0.4653 0.4201 0.2959
0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.80874247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.86247398
PAW double counting = 2461389.97524532 -2460835.52390731
entropy T*S EENTRO = 0.01225341
eigenvalues EBANDS = -651.89648977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.16954387 eV
energy without entropy = 674.15729046 energy(sigma->0) = 674.16545940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3670320E+01 (-0.4403685E+00)
number of electron 136.0000017 magnetization -2.1000196
augmentation part -7.9117009 magnetization -0.8368674
Broyden mixing:
rms(total) = 0.11395E+02 rms(broyden)= 0.11395E+02
rms(prec ) = 0.11432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
2.1529 2.1529 1.3917 1.3917 1.2155 1.2155 0.8880 0.8880 0.6178 0.6178
0.4899 0.4899 0.3868 0.3868 0.4721 0.4721 0.4567 0.4567 0.4117 0.2963
0.3173 0.3173 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.42743050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.04639802
PAW double counting = 2539856.94014359 -2539302.58555499
entropy T*S EENTRO = 0.02595551
eigenvalues EBANDS = -651.68115087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.49922337 eV
energy without entropy = 670.47326787 energy(sigma->0) = 670.49057154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3165141E-01 (-0.3261517E-01)
number of electron 136.0000017 magnetization -2.1061743
augmentation part -7.9145428 magnetization -0.8472624
Broyden mixing:
rms(total) = 0.11499E+02 rms(broyden)= 0.11499E+02
rms(prec ) = 0.11536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.1848 2.1848 1.4339 1.4339 1.1901 1.1901 0.8295 0.8295 0.6430 0.6430
0.4834 0.4834 0.3866 0.3866 0.4221 0.4221 0.4830 0.4830 0.4216 0.2961
0.3153 0.3153 0.0225 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.43107923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.05116814
PAW double counting = 2541165.64685021 -2540611.29275736
entropy T*S EENTRO = 0.02566428
eigenvalues EBANDS = -651.70359647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.46757196 eV
energy without entropy = 670.44190768 energy(sigma->0) = 670.45901720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1462437E+00 (-0.3701229E-02)
number of electron 136.0000017 magnetization -2.1083096
augmentation part -7.9117634 magnetization -0.8421180
Broyden mixing:
rms(total) = 0.11502E+02 rms(broyden)= 0.11502E+02
rms(prec ) = 0.11538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.1474 2.1474 1.4393 1.4393 1.1757 1.1757 0.8233 0.8233 0.6567 0.6567
0.3867 0.3867 0.4446 0.4446 0.4825 0.4825 0.4494 0.4494 0.4199 0.3154
0.3154 0.2960 0.1623 0.0899 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.39762753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.97660102
PAW double counting = 2542770.12695108 -2542215.77033132
entropy T*S EENTRO = 0.02817448
eigenvalues EBANDS = -651.67040870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.61381565 eV
energy without entropy = 670.58564117 energy(sigma->0) = 670.60442416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2105172E+00 (-0.5552661E-02)
number of electron 136.0000017 magnetization -2.1175717
augmentation part -7.9089396 magnetization -0.9320467
Broyden mixing:
rms(total) = 0.11481E+02 rms(broyden)= 0.11481E+02
rms(prec ) = 0.11518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.1518 2.1518 1.4316 1.4316 1.1681 1.1681 0.8381 0.8381 0.4984 0.6205
0.6205 0.4619 0.4619 0.3868 0.3868 0.5052 0.5052 0.4798 0.4798 0.4219
0.3140 0.3140 0.2963 0.2045 0.0953 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.18526919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.88271190
PAW double counting = 2546627.47333329 -2546073.12117133
entropy T*S EENTRO = 0.02535198
eigenvalues EBANDS = -651.75885868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.82433284 eV
energy without entropy = 670.79898086 energy(sigma->0) = 670.81588218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1211022E+00 (-0.2961327E-02)
number of electron 136.0000017 magnetization -2.0753874
augmentation part -7.9039819 magnetization -0.9179210
Broyden mixing:
rms(total) = 0.11486E+02 rms(broyden)= 0.11486E+02
rms(prec ) = 0.11522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.1730 2.1730 1.4329 1.4329 1.1624 1.1624 0.8196 0.8196 0.5020 0.5020
0.6134 0.6134 0.5656 0.5656 0.3869 0.3869 0.4697 0.4697 0.4677 0.4677
0.4222 0.3117 0.3117 0.2973 0.2655 0.1022 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.98619278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.83601259
PAW double counting = 2545713.85724432 -2545159.50236064
entropy T*S EENTRO = 0.02313854
eigenvalues EBANDS = -651.88404044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.94543508 eV
energy without entropy = 670.92229654 energy(sigma->0) = 670.93772223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6457335E-01 (-0.8678119E-02)
number of electron 136.0000017 magnetization -2.0303015
augmentation part -7.9072913 magnetization -1.0174750
Broyden mixing:
rms(total) = 0.11194E+02 rms(broyden)= 0.11194E+02
rms(prec ) = 0.11234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
2.1793 2.1793 1.4215 1.4215 1.1574 1.1574 0.6992 0.6992 0.8120 0.8120
0.6179 0.6179 0.5723 0.5723 0.4719 0.4719 0.3869 0.3869 0.4709 0.4709
0.4233 0.2964 0.3122 0.3122 0.2223 0.2223 0.1031 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2372.89686215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.75425234
PAW double counting = 2557194.94430226 -2556640.59160904
entropy T*S EENTRO = 0.02234367
eigenvalues EBANDS = -651.98757263
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 671.01000843 eV
energy without entropy = 670.98766476 energy(sigma->0) = 671.00256054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4763581E-02 (-0.6557477E-02)
number of electron 136.0000017 magnetization -1.4895889
augmentation part -7.9087094 magnetization -0.5740283
Broyden mixing:
rms(total) = 0.10819E+02 rms(broyden)= 0.10819E+02
rms(prec ) = 0.10860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
1.9548 1.9548 1.9646 1.9646 1.1974 1.1974 1.1172 1.1172 0.8906 0.8906
0.5545 0.5545 0.5768 0.5768 0.3869 0.3869 0.5713 0.5713 0.5576 0.5576
0.4479 0.4479 0.3971 0.3274 0.3274 0.2936 0.3139 0.1032 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -356.81412903
-Hartree energ DENC = -2373.07154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.73139972
PAW double counting = 2572512.47775825 -2571958.12961487
entropy T*S EENTRO = 0.02071772
eigenvalues EBANDS = -651.82479856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 671.01477201 eV
energy without entropy = 670.99405429 energy(sigma->0) = 671.00786610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------