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 2024.09.01 14:30:52
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 0.664 0.618 0.522-
2 0.555 0.452 0.213- 7 1.89 11 2.50
3 0.789 0.670 0.154- 6 1.48
4 0.041 0.242 0.225- 23 2.45
5 0.748 0.981 0.964-
6 0.710 0.605 0.190- 3 1.48
7 0.453 0.366 0.191- 26 1.67 2 1.89 20 2.10 23 2.61 11 2.65
8 0.439 0.702 0.754- 29 1.40
9 0.830 0.421 0.765- 25 0.58 10 1.98 32 2.23
10 0.871 0.425 0.944- 34 1.17 25 1.40 9 1.98 14 2.61
11 0.797 0.370 0.177- 27 1.55 2 2.50 7 2.65
12 0.880 0.268 0.673-
13 0.942 0.427 0.388- 27 1.49 16 2.46 20 2.63
14 0.662 0.528 0.914- 10 2.61
15 0.019 0.273 0.960- 23 2.05
16 0.950 0.544 0.466- 13 2.46
17 0.250 0.229 0.718- 30 1.25 28 1.94
18 0.219 0.885 0.231-
19 0.939 0.747 0.935- 24 2.19
20 0.210 0.367 0.282- 7 2.10 23 2.30 27 2.37 13 2.63
21 0.201 0.516 0.769- 32 2.41
22 0.271 0.645 0.031-
23 0.164 0.327 0.085- 26 2.01 15 2.05 20 2.30 4 2.45 7 2.61
24 0.794 0.750 0.761- 19 2.19
25 0.846 0.423 0.816- 9 0.58 10 1.40 32 2.39
26 0.409 0.294 0.113- 7 1.67 23 2.01
27 0.926 0.413 0.254- 13 1.49 11 1.55 20 2.37
28 0.462 0.280 0.749- 30 1.09 31 1.39 17 1.94
29 0.369 0.713 0.636- 8 1.40
30 0.370 0.244 0.791- 28 1.09 17 1.25 31 1.60
31 0.572 0.245 0.828- 28 1.39 30 1.60
32 0.899 0.527 0.711- 9 2.23 25 2.39 21 2.41
33 0.443 0.168 0.974-
34 0.891 0.443 0.046- 10 1.17
35 0.508 0.292 0.298-
-----------------------------------------------------------------------------
| |
| 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)
0.663982930 0.618130640 0.522406510
0.554925450 0.452354860 0.213101690
0.789030610 0.670104190 0.154015800
0.041123960 0.241921500 0.224891590
0.747711050 0.980523980 0.963777370
0.709936110 0.604616970 0.190110850
0.452692380 0.365526620 0.191190390
0.438661740 0.702341570 0.753914690
0.829741930 0.421082070 0.764699820
0.871455760 0.425011620 0.944485480
0.797087950 0.369606020 0.176619670
0.880131070 0.268377550 0.673339060
0.942067640 0.427057680 0.388134830
0.661546080 0.528216560 0.914386170
0.019363980 0.273256510 0.959595530
0.949891040 0.544363900 0.465704980
0.250459260 0.228735450 0.717567340
0.218585570 0.884973070 0.230931820
0.939029810 0.746766790 0.934562860
0.210013470 0.367378610 0.281941840
0.200930600 0.516287840 0.769003740
0.270576880 0.644803410 0.031269830
0.163616450 0.327272580 0.085182330
0.794044880 0.749751810 0.760896550
0.846052350 0.422559730 0.816480670
0.408558300 0.294334720 0.112698450
0.926258900 0.412835850 0.253603880
0.461751600 0.279819480 0.749109860
0.369426770 0.713356350 0.636314660
0.369718300 0.244278200 0.790949710
0.572103970 0.244576010 0.827711850
0.898640440 0.527361060 0.711109940
0.443073400 0.167678480 0.973813500
0.891125370 0.443454900 0.046480220
0.508334480 0.291532380 0.297604830
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)
0.66398293 0.61813064 0.52240651
0.55492545 0.45235486 0.21310169
0.78903061 0.67010419 0.15401580
0.04112396 0.24192150 0.22489159
0.74771105 0.98052398 0.96377737
0.70993611 0.60461697 0.19011085
0.45269238 0.36552662 0.19119039
0.43866174 0.70234157 0.75391469
0.82974193 0.42108207 0.76469982
0.87145576 0.42501162 0.94448548
0.79708795 0.36960602 0.17661967
0.88013107 0.26837755 0.67333906
0.94206764 0.42705768 0.38813483
0.66154608 0.52821656 0.91438617
0.01936398 0.27325651 0.95959553
0.94989104 0.54436390 0.46570498
0.25045926 0.22873545 0.71756734
0.21858557 0.88497307 0.23093182
0.93902981 0.74676679 0.93456286
0.21001347 0.36737861 0.28194184
0.20093060 0.51628784 0.76900374
0.27057688 0.64480341 0.03126983
0.16361645 0.32727258 0.08518233
0.79404488 0.74975181 0.76089655
0.84605235 0.42255973 0.81648067
0.40855830 0.29433472 0.11269845
0.92625890 0.41283585 0.25360388
0.46175160 0.27981948 0.74910986
0.36942677 0.71335635 0.63631466
0.36971830 0.24427820 0.79094971
0.57210397 0.24457601 0.82771185
0.89864044 0.52736106 0.71110994
0.44307340 0.16767848 0.97381350
0.89112537 0.44345490 0.04648022
0.50833448 0.29153238 0.29760483
position of ions in cartesian coordinates (Angst):
5.08816759 12.15436459 5.66145517
4.25244922 8.89469885 2.30943842
6.04642047 13.17632570 1.66910927
0.31513702 4.75692665 2.43720863
5.72978455 19.28014107 10.44470594
5.44031140 11.88864394 2.06028071
3.46902698 7.18738648 2.07197997
3.36150878 13.81021253 8.17036951
6.35839538 8.27977885 8.28725077
6.67805263 8.35704599 10.23563471
6.10816467 7.26760013 1.91407328
6.74453240 5.27713460 7.29715046
7.21915853 8.39727787 4.20631807
5.06949377 10.38637504 9.90944066
0.14838812 5.37307008 10.39938625
7.27911003 10.70388180 5.04696595
1.91929436 4.49764803 7.77646383
1.67504308 17.40131397 2.50266818
7.19587934 14.68375007 10.12810070
1.60935422 7.22380235 3.05547702
1.53975128 10.15181943 8.33389347
2.07345769 12.67883393 0.33887928
1.25380922 6.43519347 0.92314306
6.08484532 14.74244482 8.24603375
6.48338376 8.30883423 8.84841331
3.13082311 5.78753303 1.22134240
7.09801458 8.11763260 2.74837118
3.53844869 5.50211842 8.11829832
2.83095428 14.02679725 6.89590741
2.83318830 4.80326667 8.57172765
4.38408993 4.80912254 8.97012852
6.88637156 10.36955326 7.70648331
3.39531577 3.29707872 10.55347009
6.82878282 8.71969804 0.50371823
3.89541795 5.73243034 3.22522092
--------------------------------------------------------------------------------------------------------
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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. 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 1359
Maximum index for augmentation-charges 1050 (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) : 0.1019523E+04 (-0.3905246E+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 = 2490.25601701
-Hartree energ DENC = -5311.54686682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39290495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00297912
eigenvalues EBANDS = -218.05284958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1019.52276508 eV
energy without entropy = 1019.51978596 energy(sigma->0) = 1019.52177204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7074613E+03 (-0.6766295E+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 = 2490.25601701
-Hartree energ DENC = -5311.54686682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39290495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00875995
eigenvalues EBANDS = -925.51993693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.06145857 eV
energy without entropy = 312.05269862 energy(sigma->0) = 312.05853858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1421773E+03 (-0.1376783E+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 = 2490.25601701
-Hartree energ DENC = -5311.54686682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39290495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00263488
eigenvalues EBANDS = -1067.69108607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 169.88418436 eV
energy without entropy = 169.88154948 energy(sigma->0) = 169.88330606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1114580E+02 (-0.1089865E+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 = 2490.25601701
-Hartree energ DENC = -5311.54686682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39290495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00587101
eigenvalues EBANDS = -1078.82838333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.73838121 eV
energy without entropy = 158.74425222 energy(sigma->0) = 158.74033821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4879753E+00 (-0.4843154E+00)
number of electron 136.0000038 magnetization 0.1052342
augmentation part -9.3333260 magnetization 0.0107983
Broyden mixing:
rms(total) = 0.72560E+02 rms(broyden)= 0.72560E+02
rms(prec ) = 0.72653E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5311.54686682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.39290495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00814886
eigenvalues EBANDS = -1079.31408078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.25040590 eV
energy without entropy = 158.25855476 energy(sigma->0) = 158.25312219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.3072927E+02 (-0.8501595E+02)
number of electron 136.0000011 magnetization 0.1312704
augmentation part -8.8632769 magnetization -0.1541729
Broyden mixing:
rms(total) = 0.52443E+01 rms(broyden)= 0.52431E+01
rms(prec ) = 0.73385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5690.69207541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.82738499
PAW double counting = 407323.06462231 -406769.24372583
entropy T*S EENTRO = -0.02914688
eigenvalues EBANDS = -672.63641338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.97968052 eV
energy without entropy = 189.00882741 energy(sigma->0) = 188.98939615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.6892435E+02 (-0.1453045E+03)
number of electron 136.0000038 magnetization 0.1494641
augmentation part -7.8043733 magnetization -0.2211891
Broyden mixing:
rms(total) = 0.16288E+02 rms(broyden)= 0.16287E+02
rms(prec ) = 0.17686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
1.2572 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5329.87755669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.44079995
PAW double counting = 421763.58800793 -421210.38676832
entropy T*S EENTRO = 0.01205778
eigenvalues EBANDS = -1099.18341308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.05533237 eV
energy without entropy = 120.04327460 energy(sigma->0) = 120.05131311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1060651E+03 (-0.5266373E+02)
number of electron 136.0000041 magnetization 0.1472018
augmentation part -7.7388863 magnetization 0.0703624
Broyden mixing:
rms(total) = 0.86098E+01 rms(broyden)= 0.86096E+01
rms(prec ) = 0.88196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
1.3428 0.5093 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5470.13067938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.90215516
PAW double counting = 529892.10048671 -529339.71649124
entropy T*S EENTRO = 0.00678216
eigenvalues EBANDS = -853.58133886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.12040894 eV
energy without entropy = 226.11362678 energy(sigma->0) = 226.11814822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2537258E+01 (-0.1488257E+02)
number of electron 136.0000038 magnetization 0.1474054
augmentation part -8.1505483 magnetization 0.0861561
Broyden mixing:
rms(total) = 0.84697E+01 rms(broyden)= 0.84697E+01
rms(prec ) = 0.86171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
1.3687 0.5251 0.2043 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5505.45155327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.77958912
PAW double counting = 554942.04967943 -554390.17502919
entropy T*S EENTRO = -0.00446139
eigenvalues EBANDS = -821.39970010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.58315107 eV
energy without entropy = 223.58761246 energy(sigma->0) = 223.58463820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1450398E+00 (-0.9347177E+00)
number of electron 136.0000038 magnetization 0.1426421
augmentation part -8.1900966 magnetization 0.0818943
Broyden mixing:
rms(total) = 0.74653E+01 rms(broyden)= 0.74653E+01
rms(prec ) = 0.76322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
1.1623 0.4803 0.4803 0.5412 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5505.98909714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.68866921
PAW double counting = 557652.58191377 -557100.77241261
entropy T*S EENTRO = -0.00279480
eigenvalues EBANDS = -821.03463348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.43811124 eV
energy without entropy = 223.44090604 energy(sigma->0) = 223.43904284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4049110E+01 (-0.3610308E+00)
number of electron 136.0000038 magnetization 0.1601769
augmentation part -8.1503384 magnetization 0.1230981
Broyden mixing:
rms(total) = 0.97938E+01 rms(broyden)= 0.97938E+01
rms(prec ) = 0.99010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
1.1757 0.4675 0.4675 0.5518 0.4114 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5523.27388301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.66861292
PAW double counting = 470753.00092089 -470201.10971379
entropy T*S EENTRO = -0.00241519
eigenvalues EBANDS = -799.80287991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.48722077 eV
energy without entropy = 227.48963596 energy(sigma->0) = 227.48802583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8770178E+01 (-0.8866976E+00)
number of electron 136.0000037 magnetization 0.1682429
augmentation part -8.2557073 magnetization 0.0833535
Broyden mixing:
rms(total) = 0.68597E+01 rms(broyden)= 0.68597E+01
rms(prec ) = 0.70425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
1.6880 1.1379 0.6650 0.6650 0.5202 0.4453 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5480.59844616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.71758661
PAW double counting = 651654.89418489 -651103.03136926
entropy T*S EENTRO = 0.01470391
eigenvalues EBANDS = -851.18824868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.71704279 eV
energy without entropy = 218.70233888 energy(sigma->0) = 218.71214149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5553975E+01 (-0.4464071E+00)
number of electron 136.0000037 magnetization 0.1750788
augmentation part -8.2876869 magnetization 0.1444633
Broyden mixing:
rms(total) = 0.78571E+01 rms(broyden)= 0.78571E+01
rms(prec ) = 0.80358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
0.8668 0.8668 1.2456 0.6204 0.6204 0.5159 0.4739 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5463.21493792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.90634814
PAW double counting = 713198.63155736 -712646.64063116
entropy T*S EENTRO = -0.01566684
eigenvalues EBANDS = -874.03470985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.16306816 eV
energy without entropy = 213.17873500 energy(sigma->0) = 213.16829044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2969986E+01 (-0.6286832E-01)
number of electron 136.0000037 magnetization 0.1889049
augmentation part -8.2692930 magnetization 0.1364005
Broyden mixing:
rms(total) = 0.75459E+01 rms(broyden)= 0.75459E+01
rms(prec ) = 0.77271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
1.7073 1.7073 1.8116 0.7660 0.7660 0.5511 0.5511 0.5219 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5474.93709025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.56600804
PAW double counting = 732686.71440010 -732135.00543315
entropy T*S EENTRO = -0.01201071
eigenvalues EBANDS = -859.40460835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.13305430 eV
energy without entropy = 216.14506502 energy(sigma->0) = 216.13705787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.8363807E+01 (-0.3977280E+02)
number of electron 136.0000034 magnetization 0.1778542
augmentation part -8.0349843 magnetization 0.3317827
Broyden mixing:
rms(total) = 0.36651E+01 rms(broyden)= 0.36649E+01
rms(prec ) = 0.46065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
1.6121 1.6121 1.8592 1.1467 0.5283 0.5283 0.5966 0.4964 0.4353 0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5662.20065835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.92456903
PAW double counting = 576695.08447892 -576145.87719741
entropy T*S EENTRO = 0.06513887
eigenvalues EBANDS = -682.72175012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.76924760 eV
energy without entropy = 207.70410872 energy(sigma->0) = 207.74753464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6470652E+01 (-0.1141659E+02)
number of electron 136.0000029 magnetization 0.1824900
augmentation part -8.3379203 magnetization 0.2156819
Broyden mixing:
rms(total) = 0.62644E+01 rms(broyden)= 0.62643E+01
rms(prec ) = 0.68862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
1.6451 1.6451 1.9711 1.1406 0.5270 0.5270 0.5556 0.5556 0.3800 0.3800
0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5665.55097377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.03169078
PAW double counting = 555153.16430990 -554604.24367558
entropy T*S EENTRO = 0.07596747
eigenvalues EBANDS = -686.45914651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.29859542 eV
energy without entropy = 201.22262796 energy(sigma->0) = 201.27327293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6497291E+01 (-0.4421293E+00)
number of electron 136.0000029 magnetization 0.1847597
augmentation part -8.3838564 magnetization 0.2403191
Broyden mixing:
rms(total) = 0.55557E+01 rms(broyden)= 0.55556E+01
rms(prec ) = 0.62072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
2.0641 1.6575 1.6575 1.0867 0.5282 0.5282 0.5769 0.5769 0.3944 0.3944
0.2208 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5653.90750492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.24397831
PAW double counting = 585352.69894874 -584803.74631980
entropy T*S EENTRO = 0.07717437
eigenvalues EBANDS = -691.42623853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.79588627 eV
energy without entropy = 207.71871190 energy(sigma->0) = 207.77016148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1280595E+01 (-0.4900777E-01)
number of electron 136.0000030 magnetization 0.1853413
augmentation part -8.3583571 magnetization 0.2525394
Broyden mixing:
rms(total) = 0.50474E+01 rms(broyden)= 0.50474E+01
rms(prec ) = 0.57547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
2.0779 1.6631 1.6631 1.0850 0.5280 0.5280 0.5737 0.5737 0.3950 0.3950
0.2564 0.2564 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5650.68188158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.29123576
PAW double counting = 599622.52862100 -599073.58015076
entropy T*S EENTRO = 0.08184918
eigenvalues EBANDS = -693.32452574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.07648105 eV
energy without entropy = 208.99463187 energy(sigma->0) = 209.04919799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4282760E+00 (-0.2929594E-02)
number of electron 136.0000030 magnetization 0.1900608
augmentation part -8.3559705 magnetization 0.2594074
Broyden mixing:
rms(total) = 0.49657E+01 rms(broyden)= 0.49657E+01
rms(prec ) = 0.56814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
2.2119 1.6861 1.6861 1.0287 0.5300 0.5300 0.5275 0.5275 0.5894 0.5894
0.3900 0.3900 0.4076 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5649.94388285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.29116886
PAW double counting = 603981.26083605 -603432.31341301
entropy T*S EENTRO = 0.08135148
eigenvalues EBANDS = -693.63277051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.50475701 eV
energy without entropy = 209.42340553 energy(sigma->0) = 209.47763985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3140404E+01 (-0.2099554E-01)
number of electron 136.0000030 magnetization 0.1898918
augmentation part -8.3623332 magnetization 0.2625577
Broyden mixing:
rms(total) = 0.43852E+01 rms(broyden)= 0.43852E+01
rms(prec ) = 0.52172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.2294 1.7023 1.7023 1.0387 0.6576 0.6576 0.5279 0.5279 0.5852 0.5852
0.4050 0.4050 0.3849 0.3849 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5653.32989209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.10836151
PAW double counting = 632681.69053655 -632132.86953995
entropy T*S EENTRO = 0.08189730
eigenvalues EBANDS = -693.44409176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.36435325 eV
energy without entropy = 206.28245595 energy(sigma->0) = 206.33705415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2140470E+00 (-0.1315483E-01)
number of electron 136.0000029 magnetization 0.1746196
augmentation part -8.3606302 magnetization 0.2391915
Broyden mixing:
rms(total) = 0.41419E+01 rms(broyden)= 0.41419E+01
rms(prec ) = 0.50190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
2.0869 1.6071 1.6071 1.2536 1.2536 1.3560 0.5851 0.5851 0.6830 0.6830
0.5304 0.5304 0.6086 0.6086 0.4298 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5654.69684454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.00236741
PAW double counting = 649778.04580411 -649229.27968774
entropy T*S EENTRO = 0.07825569
eigenvalues EBANDS = -692.33865857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.15030625 eV
energy without entropy = 206.07205057 energy(sigma->0) = 206.12422102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1311038E+02 (-0.1193603E+01)
number of electron 136.0000023 magnetization 0.1726628
augmentation part -8.8632795 magnetization 0.2303575
Broyden mixing:
rms(total) = 0.98098E+01 rms(broyden)= 0.98093E+01
rms(prec ) = 0.10217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
2.1362 1.6855 1.6855 1.2425 1.2425 1.2376 0.5994 0.5994 0.6946 0.6946
0.5270 0.5270 0.5833 0.5833 0.4281 0.3511 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5648.42555649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.54057202
PAW double counting = 863851.96465453 -863303.75523042
entropy T*S EENTRO = 0.01522234
eigenvalues EBANDS = -686.34163901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.26068364 eV
energy without entropy = 219.24546130 energy(sigma->0) = 219.25560952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.7411705E+01 (-0.9825529E+00)
number of electron 136.0000025 magnetization 0.1598052
augmentation part -8.4572970 magnetization 0.4429476
Broyden mixing:
rms(total) = 0.98168E+01 rms(broyden)= 0.98167E+01
rms(prec ) = 0.10102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
2.0227 1.5336 1.5336 1.2477 1.2477 1.4197 0.6282 0.6282 0.6104 0.6104
0.5471 0.5471 0.5180 0.5180 0.4316 0.3489 0.2347 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5633.39703981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.82047133
PAW double counting = 886309.42996105 -885761.14741943
entropy T*S EENTRO = -0.01907564
eigenvalues EBANDS = -693.71737109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.67238846 eV
energy without entropy = 226.69146410 energy(sigma->0) = 226.67874701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.6185257E-01 (-0.1428960E+01)
number of electron 136.0000025 magnetization 0.1461102
augmentation part -8.7908153 magnetization 0.3025229
Broyden mixing:
rms(total) = 0.89429E+01 rms(broyden)= 0.89427E+01
rms(prec ) = 0.92454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
2.0666 1.5479 1.5479 1.2446 1.2446 1.3066 0.5810 0.5810 0.6264 0.6264
0.5222 0.5222 0.5000 0.5000 0.4306 0.3449 0.4042 0.4042 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5639.34343343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.90315364
PAW double counting = 847690.40638061 -847142.04889314
entropy T*S EENTRO = -0.10861099
eigenvalues EBANDS = -687.61185308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.73424103 eV
energy without entropy = 226.84285202 energy(sigma->0) = 226.77044469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3512091E+01 (-0.8505451E+00)
number of electron 136.0000024 magnetization 0.1344989
augmentation part -8.8553503 magnetization 0.4289978
Broyden mixing:
rms(total) = 0.70338E+01 rms(broyden)= 0.70338E+01
rms(prec ) = 0.74950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.0574 1.5580 1.5580 1.2432 1.2432 1.3293 0.6077 0.6077 0.6246 0.6246
0.5161 0.5161 0.4841 0.4841 0.4311 0.3450 0.4067 0.4067 0.1293 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5647.26777910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.11872617
PAW double counting = 785030.46597470 -784481.98158057
entropy T*S EENTRO = -0.05461085
eigenvalues EBANDS = -683.16493258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.22215014 eV
energy without entropy = 223.27676098 energy(sigma->0) = 223.24035375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5407188E+00 (-0.5889890E-01)
number of electron 136.0000025 magnetization 0.1075856
augmentation part -8.7282058 magnetization 0.5486889
Broyden mixing:
rms(total) = 0.65292E+01 rms(broyden)= 0.65291E+01
rms(prec ) = 0.70101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.0451 1.5373 1.5373 1.2499 1.2499 1.3482 0.6090 0.6090 0.6234 0.6234
0.5147 0.5147 0.4833 0.4833 0.4312 0.3450 0.3899 0.3899 0.1353 0.1353
0.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5645.77825756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.26374162
PAW double counting = 775926.19604129 -775377.66378374
entropy T*S EENTRO = -0.05776807
eigenvalues EBANDS = -684.01342607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.76286894 eV
energy without entropy = 223.82063701 energy(sigma->0) = 223.78212496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3771963E+01 (-0.3821770E-01)
number of electron 136.0000025 magnetization 0.0750522
augmentation part -8.7614391 magnetization 0.7278268
Broyden mixing:
rms(total) = 0.66526E+01 rms(broyden)= 0.66526E+01
rms(prec ) = 0.71009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
2.0439 1.5354 1.5354 1.2494 1.2494 1.3500 0.6077 0.6077 0.6233 0.6233
0.5155 0.5155 0.4853 0.4853 0.4312 0.3449 0.3777 0.3777 0.1576 0.1463
0.1463 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5639.59162589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.31310026
PAW double counting = 782462.25371715 -781913.69425757
entropy T*S EENTRO = -0.04197050
eigenvalues EBANDS = -686.42173614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.53483149 eV
energy without entropy = 227.57680199 energy(sigma->0) = 227.54882166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2286322E+01 (-0.3997684E-01)
number of electron 136.0000025 magnetization 0.0769631
augmentation part -8.7519814 magnetization 0.7604481
Broyden mixing:
rms(total) = 0.64664E+01 rms(broyden)= 0.64664E+01
rms(prec ) = 0.68947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
1.9970 1.5081 1.5081 1.2518 1.2518 1.3826 0.4620 0.6068 0.6068 0.4529
0.4529 0.6246 0.6246 0.5022 0.5022 0.4699 0.4699 0.4570 0.4570 0.4312
0.3460 0.1683 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5635.79214401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.34619584
PAW double counting = 782042.65091610 -781494.06302091
entropy T*S EENTRO = -0.01382969
eigenvalues EBANDS = -687.95837659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.82115376 eV
energy without entropy = 229.83498346 energy(sigma->0) = 229.82576366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1453103E+01 (-0.6430476E-01)
number of electron 136.0000025 magnetization 0.0576467
augmentation part -8.7778214 magnetization 1.0058518
Broyden mixing:
rms(total) = 0.63920E+01 rms(broyden)= 0.63920E+01
rms(prec ) = 0.67665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.0017 1.5048 1.5048 1.2537 1.2537 1.3801 0.4732 0.6055 0.6055 0.4608
0.4608 0.6243 0.6243 0.5041 0.5041 0.4601 0.4601 0.4606 0.4606 0.4313
0.3459 0.1556 0.0812 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5633.88973687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.37433471
PAW double counting = 778751.37704898 -778202.75745387
entropy T*S EENTRO = -0.09361686
eigenvalues EBANDS = -688.33145450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.27425688 eV
energy without entropy = 231.36787374 energy(sigma->0) = 231.30546250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8244452E+00 (-0.2286709E-01)
number of electron 136.0000025 magnetization 0.0190643
augmentation part -8.7720884 magnetization 1.1804285
Broyden mixing:
rms(total) = 0.62171E+01 rms(broyden)= 0.62171E+01
rms(prec ) = 0.65781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.0070 1.5585 1.5585 1.2543 1.2543 1.3516 0.5974 0.5974 0.4832 0.6230
0.6230 0.4661 0.4661 0.5333 0.5333 0.5117 0.5117 0.6225 0.6225 0.4451
0.4451 0.4307 0.3466 0.1854 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5632.93525642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.41000204
PAW double counting = 775528.52086436 -774979.87987403
entropy T*S EENTRO = -0.09479386
eigenvalues EBANDS = -688.44604070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.09870203 eV
energy without entropy = 232.19349589 energy(sigma->0) = 232.13029998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6038619E+00 (-0.3930194E-01)
number of electron 136.0000025 magnetization 0.1270726
augmentation part -8.7654282 magnetization 1.5104681
Broyden mixing:
rms(total) = 0.62538E+01 rms(broyden)= 0.62537E+01
rms(prec ) = 0.66394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
2.0229 1.5232 1.5232 1.2128 1.2128 1.3386 0.8543 0.8543 0.5999 0.5999
0.5775 0.5775 0.4703 0.4703 0.6126 0.6126 0.5497 0.5497 0.5350 0.5350
0.4302 0.4392 0.4392 0.3472 0.1866 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5634.42613036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.32997845
PAW double counting = 777072.98094293 -776524.34864331
entropy T*S EENTRO = -0.03622960
eigenvalues EBANDS = -687.68892582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.49484010 eV
energy without entropy = 231.53106970 energy(sigma->0) = 231.50691663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3790856E+01 (-0.3358516E+00)
number of electron 136.0000027 magnetization 0.1256251
augmentation part -8.6656920 magnetization 0.1227890
Broyden mixing:
rms(total) = 0.51930E+01 rms(broyden)= 0.51928E+01
rms(prec ) = 0.54783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.0232 1.5245 1.5245 1.2120 1.2120 1.3352 0.8565 0.8565 0.6013 0.6013
0.5764 0.5764 0.4714 0.4714 0.5496 0.5496 0.5377 0.5377 0.6124 0.6124
0.4301 0.4402 0.4402 0.3473 0.1867 0.0287 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5625.71750863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.74299351
PAW double counting = 762964.41606166 -762415.65809055
entropy T*S EENTRO = -0.13103825
eigenvalues EBANDS = -692.22453934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.28569609 eV
energy without entropy = 235.41673434 energy(sigma->0) = 235.32937551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1784420E+00 (-0.3337275E-01)
number of electron 136.0000026 magnetization 0.1203065
augmentation part -8.7153941 magnetization 0.0352558
Broyden mixing:
rms(total) = 0.51621E+01 rms(broyden)= 0.51621E+01
rms(prec ) = 0.54546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
2.0234 1.5253 1.5253 1.2112 1.2112 1.3351 0.8577 0.8577 0.6018 0.6018
0.5762 0.5762 0.6123 0.6123 0.5497 0.5497 0.5377 0.5377 0.4716 0.4716
0.4301 0.4402 0.4402 0.3473 0.1867 0.0581 0.0284 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5626.19264839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.77466435
PAW double counting = 761588.04659609 -761039.28379984
entropy T*S EENTRO = -0.12221524
eigenvalues EBANDS = -691.55293491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.46413807 eV
energy without entropy = 235.58635331 energy(sigma->0) = 235.50487648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2512573E+00 (-0.5730751E-01)
number of electron 136.0000026 magnetization 0.1153934
augmentation part -8.7248466 magnetization -0.2339484
Broyden mixing:
rms(total) = 0.50550E+01 rms(broyden)= 0.50550E+01
rms(prec ) = 0.53457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.0157 1.5480 1.5480 1.1996 1.1996 1.3415 0.9257 0.9257 0.6410 0.6410
0.3899 0.5768 0.5768 0.4729 0.4729 0.5606 0.5606 0.5358 0.5358 0.6131
0.6131 0.4458 0.4458 0.4294 0.3473 0.2992 0.2992 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5625.89467687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.76374717
PAW double counting = 760841.90803516 -760293.14100157
entropy T*S EENTRO = -0.03742278
eigenvalues EBANDS = -691.69959614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.71539535 eV
energy without entropy = 235.75281813 energy(sigma->0) = 235.72786961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7262267E-01 (-0.1371207E-01)
number of electron 136.0000026 magnetization 0.0624089
augmentation part -8.7368740 magnetization -0.0118069
Broyden mixing:
rms(total) = 0.50272E+01 rms(broyden)= 0.50272E+01
rms(prec ) = 0.53233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.0156 1.5411 1.5411 1.2076 1.2076 1.3420 0.9192 0.9192 0.6454 0.6454
0.4070 0.5796 0.5796 0.4680 0.4680 0.5582 0.5582 0.5367 0.5367 0.6125
0.6125 0.4458 0.4458 0.4296 0.3473 0.3030 0.3030 0.1867 0.1028 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5626.03532927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.78382262
PAW double counting = 758746.35294978 -758197.58020307
entropy T*S EENTRO = -0.08801404
eigenvalues EBANDS = -691.42136746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.78801802 eV
energy without entropy = 235.87603207 energy(sigma->0) = 235.81735604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5468868E+00 (-0.4804354E-01)
number of electron 136.0000026 magnetization 0.0364271
augmentation part -8.7155326 magnetization 0.7274665
Broyden mixing:
rms(total) = 0.49550E+01 rms(broyden)= 0.49550E+01
rms(prec ) = 0.52303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.0856 1.3791 1.3791 1.3590 1.3590 1.2783 0.8886 0.8886 0.6475 0.6475
0.7786 0.7786 0.4060 0.5477 0.5477 0.4969 0.4969 0.5798 0.5798 0.5367
0.5367 0.6120 0.6120 0.4284 0.4525 0.4525 0.3474 0.3480 0.3480 0.1867
0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5624.38621425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.76506840
PAW double counting = 759624.68515223 -759075.90449313
entropy T*S EENTRO = -0.08498599
eigenvalues EBANDS = -692.55329029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.33490487 eV
energy without entropy = 236.41989086 energy(sigma->0) = 236.36323353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2299909E+00 (-0.2332947E-01)
number of electron 136.0000026 magnetization -0.0614992
augmentation part -8.6958820 magnetization 0.3670860
Broyden mixing:
rms(total) = 0.50321E+01 rms(broyden)= 0.50321E+01
rms(prec ) = 0.53099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.0832 1.3594 1.3594 1.3683 1.3683 1.0216 1.0216 1.2813 0.6600 0.6600
0.8467 0.8467 0.4148 0.5495 0.5495 0.5005 0.5005 0.6130 0.6130 0.5955
0.5955 0.5348 0.5348 0.4508 0.4508 0.4298 0.3472 0.3493 0.3493 0.3028
0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5624.33558265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.65338380
PAW double counting = 763079.38619420 -762530.62292584
entropy T*S EENTRO = -0.07813930
eigenvalues EBANDS = -692.93505341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.10491392 eV
energy without entropy = 236.18305322 energy(sigma->0) = 236.13096035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2006542E+01 (-0.2264202E+00)
number of electron 136.0000026 magnetization -0.1313985
augmentation part -8.7035591 magnetization 0.3633615
Broyden mixing:
rms(total) = 0.50679E+01 rms(broyden)= 0.50678E+01
rms(prec ) = 0.53022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.0812 1.3650 1.3650 1.3525 1.3525 1.1004 1.1004 1.3016 0.6650 0.6650
0.8504 0.8504 0.4170 0.5649 0.5649 0.4902 0.4902 0.5739 0.5739 0.5408
0.5408 0.6025 0.6025 0.4370 0.4370 0.4618 0.4618 0.4275 0.3475 0.3503
0.3503 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5620.34971335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.38645984
PAW double counting = 769950.95562614 -769402.18323134
entropy T*S EENTRO = -0.00052614
eigenvalues EBANDS = -695.26804418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.11145600 eV
energy without entropy = 238.11198214 energy(sigma->0) = 238.11163138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1664507E+01 (-0.1921852E+00)
number of electron 136.0000026 magnetization -0.2445579
augmentation part -8.6737894 magnetization 0.4318709
Broyden mixing:
rms(total) = 0.45123E+01 rms(broyden)= 0.45123E+01
rms(prec ) = 0.46969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
2.1804 1.3389 1.3389 1.3201 1.3201 1.3579 1.3579 1.2332 0.6733 0.6733
0.8522 0.8522 0.4171 0.7006 0.7006 0.5349 0.5349 0.5083 0.5083 0.6174
0.6174 0.6072 0.6072 0.5320 0.5320 0.4625 0.4625 0.4320 0.3477 0.3922
0.3680 0.3680 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5612.68706916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.56164747
PAW double counting = 765101.69692138 -764552.86581069
entropy T*S EENTRO = -0.03851771
eigenvalues EBANDS = -701.11171806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.77596299 eV
energy without entropy = 239.81448070 energy(sigma->0) = 239.78880223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.9940047E+00 (-0.1891025E+00)
number of electron 136.0000025 magnetization -0.4334387
augmentation part -8.7059908 magnetization 0.3584490
Broyden mixing:
rms(total) = 0.35216E+01 rms(broyden)= 0.35215E+01
rms(prec ) = 0.37250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.1966 1.6166 1.6166 1.4050 1.4050 1.2355 1.2355 1.2146 0.6741 0.6741
0.9016 0.9016 0.7973 0.7973 0.4169 0.5392 0.5392 0.6325 0.6325 0.5110
0.5110 0.5300 0.5300 0.5961 0.5961 0.4666 0.4666 0.4378 0.4378 0.4256
0.3476 0.3833 0.3833 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5611.96134513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.21032407
PAW double counting = 745382.95935395 -744834.09930816
entropy T*S EENTRO = -0.04310397
eigenvalues EBANDS = -701.21910964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.76996770 eV
energy without entropy = 240.81307166 energy(sigma->0) = 240.78433568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4946581E+01 (-0.2517667E+01)
number of electron 136.0000026 magnetization -0.4942992
augmentation part -8.6847798 magnetization 0.3767792
Broyden mixing:
rms(total) = 0.25773E+01 rms(broyden)= 0.25772E+01
rms(prec ) = 0.26976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.2519 1.7772 1.7772 1.4237 1.4237 1.2180 1.2180 1.2646 0.6754 0.6754
0.8297 0.8297 0.9017 0.9017 0.4170 0.5384 0.5384 0.6279 0.6279 0.5134
0.5134 0.5267 0.5267 0.6115 0.5132 0.5082 0.5082 0.4782 0.4782 0.4240
0.3476 0.3810 0.3810 0.2803 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5596.30131785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.47056992
PAW double counting = 747870.97302136 -747321.97158922
entropy T*S EENTRO = -0.01151789
eigenvalues EBANDS = -713.84528244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.71654875 eV
energy without entropy = 245.72806664 energy(sigma->0) = 245.72038805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1810754E+01 (-0.2767677E+00)
number of electron 136.0000026 magnetization -0.5053918
augmentation part -8.6858822 magnetization 0.5065905
Broyden mixing:
rms(total) = 0.21140E+01 rms(broyden)= 0.21140E+01
rms(prec ) = 0.22433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
2.2641 1.8215 1.8215 1.4122 1.4122 1.2030 1.2030 1.2663 0.6762 0.6762
0.8828 0.8828 0.9072 0.9072 0.4170 0.5385 0.5385 0.6144 0.6144 0.5146
0.5146 0.6234 0.5251 0.5251 0.5158 0.4998 0.4998 0.4684 0.4684 0.4238
0.3476 0.3958 0.3958 0.3224 0.3224 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5598.62228493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.21498788
PAW double counting = 731329.86309118 -730780.87102557
entropy T*S EENTRO = -0.00706090
eigenvalues EBANDS = -710.96423346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.52730315 eV
energy without entropy = 247.53436405 energy(sigma->0) = 247.52965678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1433914E+00 (-0.2121167E-01)
number of electron 136.0000026 magnetization -0.5304535
augmentation part -8.6905755 magnetization 0.4791914
Broyden mixing:
rms(total) = 0.20751E+01 rms(broyden)= 0.20751E+01
rms(prec ) = 0.22007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.9217 1.9217 2.2858 1.4485 1.4485 1.1496 1.1496 1.0270 1.0270 1.2784
0.6771 0.6771 0.9041 0.9041 0.4170 0.5719 0.5719 0.5328 0.5328 0.5148
0.5148 0.6099 0.6099 0.5313 0.5313 0.6019 0.5351 0.4988 0.4988 0.4740
0.4740 0.4232 0.3794 0.3794 0.3483 0.3459 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5598.47172968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.20225973
PAW double counting = 732709.56318670 -732160.58222994
entropy T*S EENTRO = -0.00808132
eigenvalues EBANDS = -710.97199621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.67069452 eV
energy without entropy = 247.67877584 energy(sigma->0) = 247.67338829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.9112856E+00 (-0.7351904E-01)
number of electron 136.0000026 magnetization -0.5003826
augmentation part -8.6867913 magnetization 0.4252264
Broyden mixing:
rms(total) = 0.19884E+01 rms(broyden)= 0.19884E+01
rms(prec ) = 0.21059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.1057 2.1057 2.3494 1.4741 1.4741 1.1317 1.1317 1.3306 1.1102 1.1102
0.6776 0.6776 0.9368 0.9368 0.7735 0.7735 0.4170 0.5376 0.5376 0.6517
0.6517 0.5133 0.5133 0.5273 0.5273 0.5810 0.5013 0.5013 0.5235 0.5235
0.5067 0.4243 0.3476 0.4206 0.4206 0.3750 0.3750 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5598.21899810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.67609961
PAW double counting = 735997.33414529 -735448.37350605
entropy T*S EENTRO = -0.01556899
eigenvalues EBANDS = -710.81179714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.58198011 eV
energy without entropy = 248.59754910 energy(sigma->0) = 248.58716977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.6318705E+01 (-0.1859159E+01)
number of electron 136.0000026 magnetization -0.4881080
augmentation part -8.6537752 magnetization -0.2152217
Broyden mixing:
rms(total) = 0.17332E+01 rms(broyden)= 0.17329E+01
rms(prec ) = 0.18126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
2.1520 2.1520 2.2950 1.5338 1.5338 1.4650 1.1437 1.1437 1.0091 1.0091
0.6777 0.6777 1.0212 1.0212 0.8254 0.8254 0.4170 0.6531 0.6531 0.5396
0.5396 0.5126 0.5126 0.5271 0.5271 0.5305 0.5305 0.5574 0.5574 0.5063
0.5063 0.4437 0.4437 0.3761 0.3761 0.4244 0.3476 0.3831 0.1867 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2490.25601701
-Hartree energ DENC = -5600.61094392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55063075
PAW double counting = 735564.80525292 -735015.85749185
entropy T*S EENTRO = -0.03073022
eigenvalues EBANDS = -706.19857622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.90068467 eV
energy without entropy = 254.93141489 energy(sigma->0) = 254.91092808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
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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 ### ### ### |
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| E R R R R O O R R |
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| 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!!! <---- |
| |
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