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 2024.09.03 07:52:13
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 0.040 0.539 0.566- 30 1.19 23 1.97 8 2.59
2 0.414 0.810 0.901-
3 0.720 0.930 0.201-
4 0.754 0.669 0.194-
5 0.045 0.036 0.800- 12 0.86 34 1.43
6 0.764 0.387 0.236-
7 0.837 0.513 0.766- 23 2.16 15 2.47 25 2.56
8 0.729 0.491 0.531- 30 2.39 1 2.59
9 0.478 0.713 0.394- 14 1.36
10 0.034 0.981 0.434-
11 0.420 0.418 0.425- 27 0.33 24 2.54
12 0.072 0.001 0.845- 34 0.76 5 0.86
13 0.773 0.193 0.116- 16 0.89 29 1.53 22 2.46
14 0.562 0.773 0.409- 9 1.36 26 1.96
15 0.903 0.424 0.920- 31 1.38 7 2.47
16 0.717 0.173 0.179- 13 0.89 29 2.04
17 0.088 0.653 0.948-
18 0.225 0.111 0.637-
19 0.701 0.069 0.753-
20 0.585 0.224 0.640- 24 2.49
21 0.425 0.074 0.318-
22 0.995 0.121 0.017- 29 0.98 13 2.46
23 0.929 0.605 0.679- 1 1.97 7 2.16
24 0.400 0.297 0.504- 27 2.45 20 2.49 11 2.54
25 0.538 0.456 0.788- 7 2.56
26 0.765 0.807 0.317- 14 1.96
27 0.380 0.414 0.431- 11 0.33 24 2.45
28 0.646 0.564 0.988-
29 0.887 0.143 0.044- 22 0.98 13 1.53 16 2.04
30 0.040 0.481 0.538- 1 1.19 8 2.39
31 0.981 0.378 0.999- 15 1.38
32 0.175 0.892 0.053-
33 0.295 0.500 0.182-
34 0.006 0.980 0.881- 12 0.76 5 1.43
35 0.925 0.869 0.665-
-----------------------------------------------------------------------------
| |
| 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)
0.040084050 0.539101290 0.566442040
0.414100960 0.810354090 0.900721610
0.720185740 0.930404800 0.200723340
0.754178430 0.669000070 0.194067830
0.045226420 0.035589800 0.800431210
0.763875290 0.386933070 0.236363670
0.837251110 0.512787300 0.766339030
0.729343580 0.491322960 0.531035170
0.478278400 0.712690500 0.394064910
0.034425570 0.980550310 0.434354320
0.420481510 0.417879290 0.425097350
0.072280760 0.000685190 0.844506860
0.773075090 0.193270120 0.116252240
0.562050180 0.772965750 0.409190760
0.903160590 0.423617210 0.920218460
0.716933200 0.173387850 0.178518110
0.087870790 0.652577890 0.948092130
0.225144700 0.111255340 0.637257800
0.700932640 0.069357080 0.752769100
0.584514000 0.224354860 0.639596280
0.425361420 0.074349730 0.318023010
0.994860740 0.121042140 0.016552080
0.928960680 0.604922800 0.679040700
0.399567690 0.296650920 0.504246240
0.537532200 0.455929550 0.787674970
0.765102110 0.806556100 0.316896140
0.379739200 0.414080020 0.431084500
0.646498040 0.564230140 0.987555810
0.887305990 0.143314830 0.043941850
0.039659380 0.480778600 0.537730740
0.981281080 0.377966040 0.999224720
0.174621130 0.891900150 0.053411440
0.295445260 0.500124710 0.181681640
0.006275010 0.979879630 0.881409290
0.925275230 0.869485830 0.665480920
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)
0.04008405 0.53910129 0.56644204
0.41410096 0.81035409 0.90072161
0.72018574 0.93040480 0.20072334
0.75417843 0.66900007 0.19406783
0.04522642 0.03558980 0.80043121
0.76387529 0.38693307 0.23636367
0.83725111 0.51278730 0.76633903
0.72934358 0.49132296 0.53103517
0.47827840 0.71269050 0.39406491
0.03442557 0.98055031 0.43435432
0.42048151 0.41787929 0.42509735
0.07228076 0.00068519 0.84450686
0.77307509 0.19327012 0.11625224
0.56205018 0.77296575 0.40919076
0.90316059 0.42361721 0.92021846
0.71693320 0.17338785 0.17851811
0.08787079 0.65257789 0.94809213
0.22514470 0.11125534 0.63725780
0.70093264 0.06935708 0.75276910
0.58451400 0.22435486 0.63959628
0.42536142 0.07434973 0.31802301
0.99486074 0.12104214 0.01655208
0.92896068 0.60492280 0.67904070
0.39956769 0.29665092 0.50424624
0.53753220 0.45592955 0.78767497
0.76510211 0.80655610 0.31689614
0.37973920 0.41408002 0.43108450
0.64649804 0.56423014 0.98755581
0.88730599 0.14331483 0.04394185
0.03965938 0.48077860 0.53773074
0.98128108 0.37796604 0.99922472
0.17462113 0.89190015 0.05341144
0.29544526 0.50012471 0.18168164
0.00627501 0.97987963 0.88140929
0.92527523 0.86948583 0.66548092
position of ions in cartesian coordinates (Angst):
0.30716808 10.60040258 6.13867966
3.17329707 15.93407351 9.76135428
5.51885534 18.29464262 2.17529102
5.77934473 13.15461528 2.10316353
0.34657458 0.69980580 8.67448113
5.85365273 7.60830365 2.56153455
6.41593898 10.08298796 8.30501532
5.58903279 9.66093249 5.75496621
3.66509521 14.01370457 4.27058389
0.26380659 19.28065880 4.70721070
3.22219186 8.21680227 4.60689051
0.55389469 0.01347296 9.15214041
5.92415172 3.80028970 1.25985575
4.30704673 15.19890284 4.43450666
6.92100992 8.32962756 9.97264671
5.49393080 3.40934263 1.93464717
0.67336265 12.83170431 10.27472092
1.72530635 2.18762488 6.90612847
5.37131691 1.36377520 8.15795446
4.47918923 4.41151205 6.93147118
3.25958710 1.46194618 3.44649805
7.62371734 2.38006370 0.17937919
7.11871859 11.89465751 7.35894062
3.06192717 5.83307671 5.46464761
4.11916300 8.96498833 8.53623845
5.86305398 15.85939325 3.43428586
2.90997946 8.14209684 4.67177481
4.95417913 11.09451367 10.70239908
6.79951453 2.81801383 0.47620925
0.30391379 9.45359769 5.82752784
7.51965504 7.43198404 10.82885809
1.33813918 17.53752184 0.57883366
2.26402657 9.83400219 1.96893117
0.04808603 19.26747115 9.55206164
7.09047662 17.09678682 7.21198976
--------------------------------------------------------------------------------------------------------
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 186669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1350
Maximum index for augmentation-charges 1055 (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) : 0.1413368E+04 (-0.3841669E+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 = -729.09930942
-Hartree energ DENC = -1709.77674572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.48019331
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01709489
eigenvalues EBANDS = -191.51481576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1413.36823119 eV
energy without entropy = 1413.38532608 energy(sigma->0) = 1413.37392949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6310814E+03 (-0.6090385E+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 = -729.09930942
-Hartree energ DENC = -1709.77674572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.48019331
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00118476
eigenvalues EBANDS = -822.61213658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 782.28682051 eV
energy without entropy = 782.28800526 energy(sigma->0) = 782.28721543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1495715E+03 (-0.1408349E+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 = -729.09930942
-Hartree energ DENC = -1709.77674572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.48019331
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01340296
eigenvalues EBANDS = -972.17145174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.71528713 eV
energy without entropy = 632.72869009 energy(sigma->0) = 632.71975479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2390537E+02 (-0.2326569E+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 = -729.09930942
-Hartree energ DENC = -1709.77674572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.48019331
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02138923
eigenvalues EBANDS = -996.11161177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.80991930 eV
energy without entropy = 608.78853007 energy(sigma->0) = 608.80278956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1182285E+01 (-0.1166125E+01)
number of electron 135.9999951 magnetization 0.1011748
augmentation part -8.7608769 magnetization 0.0350274
Broyden mixing:
rms(total) = 0.11970E+03 rms(broyden)= 0.11970E+03
rms(prec ) = 0.11979E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1709.77674572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.48019331
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01702335
eigenvalues EBANDS = -997.28953077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.62763441 eV
energy without entropy = 607.61061106 energy(sigma->0) = 607.62195996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3179880E+02 (-0.2128668E+03)
number of electron 135.9999979 magnetization 0.1574952
augmentation part -8.7253008 magnetization -0.4671447
Broyden mixing:
rms(total) = 0.42138E+02 rms(broyden)= 0.42138E+02
rms(prec ) = 0.42548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -2048.68214658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.35051157
PAW double counting = 1639688.81070415 -1639134.94922529
entropy T*S EENTRO = 0.02103777
eigenvalues EBANDS = -696.00950092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.82883584 eV
energy without entropy = 575.80779807 energy(sigma->0) = 575.82182325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.7814956E+02 (-0.1064579E+03)
number of electron 135.9999947 magnetization 0.1377005
augmentation part -7.8869472 magnetization 0.2501207
Broyden mixing:
rms(total) = 0.14459E+02 rms(broyden)= 0.14459E+02
rms(prec ) = 0.15242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
0.8935 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1845.88203354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.48277791
PAW double counting = 941099.81908662 -940546.22638630
entropy T*S EENTRO = -0.00291231
eigenvalues EBANDS = -816.23505454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.97840030 eV
energy without entropy = 653.98131260 energy(sigma->0) = 653.97937107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.4424803E+02 (-0.4295423E+02)
number of electron 135.9999948 magnetization 0.1353062
augmentation part -7.4922524 magnetization 0.0240203
Broyden mixing:
rms(total) = 0.28635E+02 rms(broyden)= 0.28635E+02
rms(prec ) = 0.28692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
0.8509 0.6639 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1888.39934742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.51876096
PAW double counting = 978247.10973070 -977694.17646943
entropy T*S EENTRO = 0.01663361
eigenvalues EBANDS = -729.79383470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.22643007 eV
energy without entropy = 698.20979646 energy(sigma->0) = 698.22088553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2487319E+02 (-0.1426877E+02)
number of electron 135.9999951 magnetization 0.2100345
augmentation part -7.5951131 magnetization 0.2903495
Broyden mixing:
rms(total) = 0.35721E+02 rms(broyden)= 0.35721E+02
rms(prec ) = 0.35871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5619
0.8011 0.5483 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1892.65782309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.77227697
PAW double counting = 955831.26919568 -955278.21850595
entropy T*S EENTRO = -0.05327203
eigenvalues EBANDS = -750.20256063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.35323527 eV
energy without entropy = 673.40650731 energy(sigma->0) = 673.37099262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1813129E+02 (-0.1627768E+02)
number of electron 135.9999962 magnetization 0.2420602
augmentation part -8.1003150 magnetization 0.2866653
Broyden mixing:
rms(total) = 0.15102E+02 rms(broyden)= 0.15102E+02
rms(prec ) = 0.16033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
0.7527 0.7527 0.6566 0.6566 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1945.87102540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.00311779
PAW double counting = 1074560.55320517 -1074008.08398917
entropy T*S EENTRO = -0.01291041
eigenvalues EBANDS = -717.34869865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.22194201 eV
energy without entropy = 655.23485242 energy(sigma->0) = 655.22624548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1545109E+02 (-0.7388542E+01)
number of electron 135.9999980 magnetization 0.2603692
augmentation part -9.2382078 magnetization 0.4878897
Broyden mixing:
rms(total) = 0.16002E+02 rms(broyden)= 0.16002E+02
rms(prec ) = 0.16714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
0.9293 0.9293 0.5963 0.5963 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1934.00232090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.19379044
PAW double counting = 1044657.50054462 -1044105.38494803
entropy T*S EENTRO = -0.01416633
eigenvalues EBANDS = -714.22076585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.67303135 eV
energy without entropy = 670.68719768 energy(sigma->0) = 670.67775346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1784531E+01 (-0.2962485E+01)
number of electron 135.9999957 magnetization 0.3354639
augmentation part -7.8396721 magnetization 0.0319393
Broyden mixing:
rms(total) = 0.18809E+02 rms(broyden)= 0.18809E+02
rms(prec ) = 0.19160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.1606 1.1606 0.7317 0.5404 0.4189 0.4189 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1898.16646836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.22709759
PAW double counting = 1085723.49311002 -1085171.72459966
entropy T*S EENTRO = -0.03273626
eigenvalues EBANDS = -750.44218585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.88850058 eV
energy without entropy = 668.92123684 energy(sigma->0) = 668.89941267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5664086E+01 (-0.2606950E+01)
number of electron 135.9999961 magnetization 0.3756352
augmentation part -7.9953031 magnetization 0.2306351
Broyden mixing:
rms(total) = 0.18676E+02 rms(broyden)= 0.18676E+02
rms(prec ) = 0.19135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
2.1248 0.9026 0.8166 0.8166 0.4767 0.4767 0.2356 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1930.40293227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.31512892
PAW double counting = 1167030.07767179 -1166479.20432899
entropy T*S EENTRO = -0.01985794
eigenvalues EBANDS = -714.57131493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.55258702 eV
energy without entropy = 674.57244496 energy(sigma->0) = 674.55920634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2143616E-01 (-0.6196707E+01)
number of electron 135.9999979 magnetization 0.4858380
augmentation part -9.2054629 magnetization -1.0614532
Broyden mixing:
rms(total) = 0.18215E+02 rms(broyden)= 0.18215E+02
rms(prec ) = 0.18628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.9390 1.3160 0.7663 0.7663 0.5028 0.5028 0.2162 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1950.41395556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.24436332
PAW double counting = 1239765.90549958 -1239215.47698410
entropy T*S EENTRO = -0.00852278
eigenvalues EBANDS = -696.21900123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.53115086 eV
energy without entropy = 674.53967364 energy(sigma->0) = 674.53399179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5784200E+01 (-0.4960339E+01)
number of electron 135.9999976 magnetization 0.4274213
augmentation part -9.2943308 magnetization -1.4500905
Broyden mixing:
rms(total) = 0.18854E+02 rms(broyden)= 0.18854E+02
rms(prec ) = 0.19222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.1789 0.9465 0.7737 0.7737 0.4736 0.4736 0.2182 0.2886 0.2886 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1949.80638113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.14440998
PAW double counting = 1310301.27428453 -1309750.83830958
entropy T*S EENTRO = -0.02747824
eigenvalues EBANDS = -693.13083278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.31535109 eV
energy without entropy = 680.34282933 energy(sigma->0) = 680.32451051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2512508E+01 (-0.6436635E+00)
number of electron 135.9999979 magnetization 0.4371795
augmentation part -9.2868108 magnetization -0.8285402
Broyden mixing:
rms(total) = 0.19596E+02 rms(broyden)= 0.19596E+02
rms(prec ) = 0.19957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.2012 0.9436 0.7648 0.7648 0.4652 0.4652 0.2880 0.2880 0.2187 0.2094
0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1945.81053813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.48072021
PAW double counting = 1276609.20312073 -1276058.84644981
entropy T*S EENTRO = -0.02470231
eigenvalues EBANDS = -698.22634553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 677.80284300 eV
energy without entropy = 677.82754531 energy(sigma->0) = 677.81107710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1293255E+03 (-0.1025702E+03)
number of electron 135.9999936 magnetization 0.4536390
augmentation part -9.1375336 magnetization -0.9317860
Broyden mixing:
rms(total) = 0.21954E+02 rms(broyden)= 0.21926E+02
rms(prec ) = 0.22388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
2.1936 0.9489 0.7660 0.7660 0.4650 0.4650 0.2881 0.2881 0.2188 0.2318
0.2318 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1945.85572300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.37170696
PAW double counting = 1278578.07961890 -1278027.72650643
entropy T*S EENTRO = -0.03856103
eigenvalues EBANDS = -827.59828831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.47731144 eV
energy without entropy = 548.51587247 energy(sigma->0) = 548.49016512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1383414E+03 (-0.3049598E+03)
number of electron 135.9999980 magnetization 0.2233417
augmentation part -9.2500017 magnetization -3.0349091
Broyden mixing:
rms(total) = 0.20438E+02 rms(broyden)= 0.20418E+02
rms(prec ) = 0.20754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
2.2032 0.9363 0.7646 0.7646 0.4704 0.4704 0.2933 0.2867 0.2867 0.2182
0.1577 0.1577 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1946.10934468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.76090979
PAW double counting = 1284482.95374918 -1283932.54521992
entropy T*S EENTRO = -0.02753466
eigenvalues EBANDS = -692.68048047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.81873793 eV
energy without entropy = 686.84627259 energy(sigma->0) = 686.82791615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3070122E+01 (-0.1606574E+01)
number of electron 135.9999977 magnetization 0.4837303
augmentation part -9.2998985 magnetization -1.7627273
Broyden mixing:
rms(total) = 0.20764E+02 rms(broyden)= 0.20764E+02
rms(prec ) = 0.21083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
2.2047 0.9357 0.7650 0.7650 0.4703 0.4703 0.3250 0.2866 0.2866 0.2183
0.1743 0.1743 0.0083 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1944.57662122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.38420265
PAW double counting = 1275097.34667365 -1274546.85116103
entropy T*S EENTRO = -0.01796290
eigenvalues EBANDS = -694.75658776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 683.74861636 eV
energy without entropy = 683.76657926 energy(sigma->0) = 683.75460399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3958964E+01 (-0.9634934E+00)
number of electron 135.9999980 magnetization 0.5040475
augmentation part -9.2931265 magnetization -1.1092657
Broyden mixing:
rms(total) = 0.20199E+02 rms(broyden)= 0.20199E+02
rms(prec ) = 0.20535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.2294 0.9364 0.7680 0.7680 0.5066 0.5066 0.4722 0.4722 0.2904 0.2904
0.2848 0.2848 0.2202 0.1288 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1944.23761835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.43899339
PAW double counting = 1282414.34715778 -1281863.93138434
entropy T*S EENTRO = -0.02843904
eigenvalues EBANDS = -697.90954863
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.78965231 eV
energy without entropy = 679.81809135 energy(sigma->0) = 679.79913199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4392888E+00 (-0.2278169E+00)
number of electron 135.9999980 magnetization 0.8284817
augmentation part -9.2919020 magnetization -0.7668945
Broyden mixing:
rms(total) = 0.19913E+02 rms(broyden)= 0.19913E+02
rms(prec ) = 0.20253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5686
2.2797 0.6841 0.6841 0.9423 0.7772 0.7772 0.4516 0.4516 0.4127 0.4127
0.3106 0.3106 0.2242 0.2242 0.1472 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1944.21556944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.43875861
PAW double counting = 1283694.54054762 -1283144.12795990
entropy T*S EENTRO = -0.01733151
eigenvalues EBANDS = -698.37904288
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.35036356 eV
energy without entropy = 679.36769507 energy(sigma->0) = 679.35614073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7587218E+01 (-0.2077242E+01)
number of electron 135.9999975 magnetization 1.3765030
augmentation part -9.3243021 magnetization -1.3893723
Broyden mixing:
rms(total) = 0.19231E+02 rms(broyden)= 0.19231E+02
rms(prec ) = 0.19568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5739
2.3436 0.8348 0.8348 0.9017 0.7622 0.7622 0.4542 0.4542 0.4627 0.4627
0.3198 0.3198 0.2191 0.2376 0.2376 0.1416 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1946.64629079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73563402
PAW double counting = 1315007.90697993 -1314457.62277333
entropy T*S EENTRO = -0.00166875
eigenvalues EBANDS = -689.95150982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.93758148 eV
energy without entropy = 686.93925024 energy(sigma->0) = 686.93813773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1100060E+02 (-0.1457892E+01)
number of electron 135.9999976 magnetization 1.9374573
augmentation part -9.3121147 magnetization -1.5882447
Broyden mixing:
rms(total) = 0.18481E+02 rms(broyden)= 0.18481E+02
rms(prec ) = 0.18805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.3412 0.9775 0.9775 0.9109 0.7526 0.7526 0.4581 0.4581 0.4749 0.4749
0.2966 0.2966 0.3091 0.3091 0.2375 0.2302 0.1440 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1947.90170591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.13385413
PAW double counting = 1334238.40798107 -1333687.97451924
entropy T*S EENTRO = 0.01863249
eigenvalues EBANDS = -683.46683484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.93817772 eV
energy without entropy = 697.91954523 energy(sigma->0) = 697.93196689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1027267E+02 (-0.1257317E+01)
number of electron 135.9999974 magnetization 3.3872080
augmentation part -9.2261515 magnetization -0.6793885
Broyden mixing:
rms(total) = 0.17340E+02 rms(broyden)= 0.17340E+02
rms(prec ) = 0.17652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.4583 1.4100 1.4100 0.8912 0.7471 0.7471 0.5260 0.5260 0.5208 0.5208
0.4057 0.4057 0.3596 0.3596 0.2741 0.2741 0.2235 0.1435 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1948.34983199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.21971694
PAW double counting = 1345735.27527773 -1345184.86093110
entropy T*S EENTRO = 0.01181158
eigenvalues EBANDS = -677.63424167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.21084588 eV
energy without entropy = 708.19903430 energy(sigma->0) = 708.20690869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2418419E+02 (-0.3969721E+01)
number of electron 135.9999962 magnetization 3.8683411
augmentation part -8.4267489 magnetization -1.1519827
Broyden mixing:
rms(total) = 0.15668E+02 rms(broyden)= 0.15668E+02
rms(prec ) = 0.15851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.4819 1.4808 1.4808 0.8976 0.7175 0.7175 0.5352 0.5352 0.5185 0.5185
0.4185 0.4185 0.3286 0.3286 0.2923 0.2923 0.2573 0.2245 0.1435 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1955.43328295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.01656887
PAW double counting = 1405587.61088162 -1405037.10628264
entropy T*S EENTRO = -0.00911375
eigenvalues EBANDS = -662.63908036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 732.39503132 eV
energy without entropy = 732.40414507 energy(sigma->0) = 732.39806924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4208042E+01 (-0.1089830E+01)
number of electron 135.9999973 magnetization 4.4022043
augmentation part -9.0416989 magnetization -1.0119421
Broyden mixing:
rms(total) = 0.15680E+02 rms(broyden)= 0.15680E+02
rms(prec ) = 0.15973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.4990 1.5202 1.5202 0.8955 0.7155 0.7155 0.5438 0.5438 0.5140 0.5140
0.4287 0.4287 0.3177 0.3177 0.2787 0.2787 0.2221 0.2423 0.2423 0.1435
0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1961.89553619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.82909020
PAW double counting = 1427437.24441589 -1426886.76245686
entropy T*S EENTRO = -0.00754835
eigenvalues EBANDS = -657.13518963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.60307293 eV
energy without entropy = 736.61062128 energy(sigma->0) = 736.60558904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1328472E+02 (-0.9145819E+01)
number of electron 135.9999960 magnetization 4.4483582
augmentation part -8.7464171 magnetization -1.1011312
Broyden mixing:
rms(total) = 0.14982E+02 rms(broyden)= 0.14982E+02
rms(prec ) = 0.15197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
2.5265 1.5250 1.5250 0.8892 0.7114 0.7114 0.5395 0.5395 0.4684 0.4684
0.4250 0.4250 0.2976 0.2976 0.3288 0.3288 0.2779 0.2779 0.2245 0.2541
0.1435 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1963.82839149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.37400886
PAW double counting = 1456666.77278714 -1456116.20098609
entropy T*S EENTRO = -0.04642535
eigenvalues EBANDS = -645.42365604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 749.88779757 eV
energy without entropy = 749.93422292 energy(sigma->0) = 749.90327269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7545818E+01 (-0.4663235E+01)
number of electron 135.9999983 magnetization 4.3424203
augmentation part -8.7499338 magnetization -0.5424976
Broyden mixing:
rms(total) = 0.15705E+02 rms(broyden)= 0.15705E+02
rms(prec ) = 0.15961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
2.5301 1.5299 1.5299 0.8893 0.7106 0.7106 0.5410 0.5410 0.4766 0.4766
0.4271 0.4271 0.2854 0.2854 0.3274 0.3274 0.2755 0.2755 0.2245 0.2530
0.1435 0.0282 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1964.70389858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.34343104
PAW double counting = 1461388.42989714 -1460838.09722821
entropy T*S EENTRO = -0.00574355
eigenvalues EBANDS = -652.92609458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.34197945 eV
energy without entropy = 742.34772300 energy(sigma->0) = 742.34389397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.8792537E+04 (-0.8015395E+04)
number of electron 135.9999950 magnetization 4.3785797
augmentation part -7.8856500 magnetization 19.6843446
Broyden mixing:
rms(total) = 0.17263E+02 rms(broyden)= 0.17222E+02
rms(prec ) = 0.17618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
2.5324 1.5308 1.5308 0.8859 0.7130 0.7130 0.5439 0.5439 0.4829 0.4829
0.4365 0.4365 0.2995 0.2995 0.3269 0.3269 0.2739 0.2739 0.2585 0.2244
0.1435 0.0395 0.0395 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1964.79432031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.70047448
PAW double counting = 1461127.46703546 -1460577.00420059
entropy T*S EENTRO = 0.01316726
eigenvalues EBANDS = -9443.16445122
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8050.19476562 eV
energy without entropy = -8050.20793287 energy(sigma->0) = -8050.19915470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8819412E+04 (-0.3350962E+03)
number of electron 135.9999977 magnetization 4.3668137
augmentation part -8.1948833 magnetization 16.5057352
Broyden mixing:
rms(total) = 0.14899E+02 rms(broyden)= 0.14869E+02
rms(prec ) = 0.15085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
2.5260 1.5250 1.5250 0.8883 0.7155 0.7155 0.5418 0.5418 0.4860 0.4860
0.4365 0.4365 0.2844 0.2844 0.3230 0.3230 0.2740 0.2740 0.2244 0.2611
0.1435 0.0601 0.0601 0.0082 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1965.12514656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.51203967
PAW double counting = 1466666.81130658 -1466116.38704884
entropy T*S EENTRO = 0.04240000
eigenvalues EBANDS = -622.60029045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.21765934 eV
energy without entropy = 769.17525934 energy(sigma->0) = 769.20352601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1903142E+02 (-0.1674574E+02)
number of electron 135.9999977 magnetization 4.3085895
augmentation part -8.5684800 magnetization 8.6585587
Broyden mixing:
rms(total) = 0.15444E+02 rms(broyden)= 0.15442E+02
rms(prec ) = 0.15687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
2.5543 1.5298 1.5298 0.8943 0.7026 0.7026 0.5438 0.5438 0.5034 0.5034
0.4448 0.4448 0.3181 0.3181 0.2949 0.2949 0.2654 0.2245 0.2292 0.2292
0.1435 0.1479 0.1479 0.0178 0.0178 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1965.17701437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.62885549
PAW double counting = 1469357.53348677 -1468807.23032954
entropy T*S EENTRO = -0.02437558
eigenvalues EBANDS = -642.27515446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.18623561 eV
energy without entropy = 750.21061119 energy(sigma->0) = 750.19436080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9144225E+01 (-0.6566575E+01)
number of electron 135.9999965 magnetization 4.4159050
augmentation part -8.7913367 magnetization 4.0765517
Broyden mixing:
rms(total) = 0.16112E+02 rms(broyden)= 0.16112E+02
rms(prec ) = 0.16325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
2.5508 1.5424 1.5424 0.8887 0.7092 0.7092 0.5478 0.5478 0.4963 0.4963
0.4452 0.4452 0.3085 0.3085 0.3189 0.3189 0.2620 0.2246 0.2353 0.2353
0.2023 0.2023 0.1435 0.0665 0.0203 0.0203 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1964.77524714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.57027434
PAW double counting = 1472183.69963996 -1471633.50494921
entropy T*S EENTRO = 0.00161219
eigenvalues EBANDS = -650.79724953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.04201020 eV
energy without entropy = 741.04039801 energy(sigma->0) = 741.04147281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1649872E+01 (-0.1674594E+01)
number of electron 135.9999965 magnetization 4.4142817
augmentation part -8.8109264 magnetization 1.0754384
Broyden mixing:
rms(total) = 0.16170E+02 rms(broyden)= 0.16170E+02
rms(prec ) = 0.16380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
2.5581 1.5329 1.5329 0.8887 0.7072 0.7072 0.5476 0.5476 0.5157 0.5157
0.4475 0.4475 0.2517 0.3114 0.3114 0.3188 0.3188 0.2603 0.2247 0.2362
0.2362 0.1435 0.1753 0.1753 0.1103 0.0201 0.0201 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1965.53026712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.94459046
PAW double counting = 1480231.62947030 -1479681.33327427
entropy T*S EENTRO = -0.00864072
eigenvalues EBANDS = -652.40903807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.39213792 eV
energy without entropy = 739.40077865 energy(sigma->0) = 739.39501817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.3556644E+00 (-0.4583267E+00)
number of electron 135.9999976 magnetization 4.0896464
augmentation part -8.8013891 magnetization 0.1504575
Broyden mixing:
rms(total) = 0.15934E+02 rms(broyden)= 0.15934E+02
rms(prec ) = 0.16176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4897
2.5292 1.4739 1.4739 0.8923 0.7008 0.7008 0.5434 0.5434 0.5722 0.5722
0.4478 0.4478 0.2606 0.2606 0.3538 0.3538 0.3219 0.3219 0.2647 0.2647
0.2233 0.1669 0.1434 0.1381 0.0202 0.0202 0.0082 0.0905 0.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1965.52797357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.87753603
PAW double counting = 1480029.91845790 -1479479.65954809
entropy T*S EENTRO = 0.00888811
eigenvalues EBANDS = -652.81429306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.03647354 eV
energy without entropy = 739.02758542 energy(sigma->0) = 739.03351083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2547558E+01 (-0.8742625E+00)
number of electron 135.9999973 magnetization 3.7229993
augmentation part -8.3931817 magnetization -0.7985509
Broyden mixing:
rms(total) = 0.15609E+02 rms(broyden)= 0.15609E+02
rms(prec ) = 0.15763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
2.4530 1.2635 1.2635 0.9695 0.7270 0.7270 0.6925 0.6925 0.5105 0.5105
0.4709 0.4709 0.3823 0.3823 0.3723 0.3723 0.3242 0.3242 0.2596 0.2596
0.2657 0.2243 0.1493 0.1435 0.1229 0.1115 0.1115 0.0202 0.0202 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1961.41795479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.68621290
PAW double counting = 1491968.55708636 -1491417.35150770
entropy T*S EENTRO = -0.02769417
eigenvalues EBANDS = -655.47816316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.58403192 eV
energy without entropy = 741.61172608 energy(sigma->0) = 741.59326331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3505892E+01 (-0.8780078E+00)
number of electron 135.9999973 magnetization 3.1173532
augmentation part -8.9473686 magnetization -0.8986851
Broyden mixing:
rms(total) = 0.14694E+02 rms(broyden)= 0.14694E+02
rms(prec ) = 0.14952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
2.4173 1.2302 1.2302 0.9619 0.8909 0.8909 0.6811 0.6811 0.4931 0.4931
0.4496 0.4496 0.4751 0.4751 0.3889 0.3889 0.3580 0.3580 0.2876 0.2876
0.2717 0.2242 0.1436 0.1827 0.1435 0.1435 0.1141 0.1141 0.0202 0.0202
0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1962.67671573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.72201813
PAW double counting = 1520965.38922918 -1520414.17039173
entropy T*S EENTRO = -0.02260991
eigenvalues EBANDS = -655.70783247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 738.07813949 eV
energy without entropy = 738.10074940 energy(sigma->0) = 738.08567613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6378699E+01 (-0.1374152E+01)
number of electron 135.9999982 magnetization 2.7593087
augmentation part -8.9780123 magnetization -0.9026009
Broyden mixing:
rms(total) = 0.13471E+02 rms(broyden)= 0.13471E+02
rms(prec ) = 0.13756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5109
2.4507 1.3557 1.3557 1.0012 1.0012 0.9491 0.6642 0.6642 0.4594 0.4594
0.4924 0.4924 0.4729 0.4729 0.4592 0.4592 0.3949 0.3949 0.3306 0.3306
0.2777 0.2777 0.2232 0.2124 0.1431 0.1435 0.1346 0.1130 0.1130 0.0202
0.0202 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1958.20393970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.71144448
PAW double counting = 1542117.27245061 -1541562.54804241
entropy T*S EENTRO = 0.00011773
eigenvalues EBANDS = -665.09817942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.69944060 eV
energy without entropy = 731.69932286 energy(sigma->0) = 731.69940135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2506971E+00 (-0.1162222E+01)
number of electron 135.9999980 magnetization 2.1718758
augmentation part -9.0089315 magnetization -1.0569378
Broyden mixing:
rms(total) = 0.11752E+02 rms(broyden)= 0.11752E+02
rms(prec ) = 0.12044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
2.6188 1.4638 1.4638 1.0937 1.0937 0.9679 0.4513 0.4513 0.6279 0.6279
0.4946 0.4946 0.5608 0.5608 0.4937 0.4937 0.4009 0.4009 0.3698 0.3698
0.2985 0.2879 0.2879 0.2237 0.1429 0.2039 0.1435 0.1354 0.1132 0.1132
0.0202 0.0202 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1956.86099520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.03166634
PAW double counting = 1594124.77286145 -1593573.50322610
entropy T*S EENTRO = -0.00132892
eigenvalues EBANDS = -660.91537970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.44874346 eV
energy without entropy = 731.45007238 energy(sigma->0) = 731.44918643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4267454E+01 (-0.2727925E+00)
number of electron 135.9999974 magnetization 1.4042462
augmentation part -8.8721705 magnetization -0.4878319
Broyden mixing:
rms(total) = 0.10226E+02 rms(broyden)= 0.10226E+02
rms(prec ) = 0.10473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5315
2.6399 1.4300 1.4300 1.1529 1.1529 1.0025 0.6283 0.6283 0.6266 0.6266
0.4989 0.4989 0.4457 0.4457 0.4903 0.4903 0.3969 0.3969 0.3794 0.3794
0.3215 0.3215 0.2808 0.2808 0.2236 0.1429 0.2053 0.1435 0.1353 0.1132
0.1132 0.0202 0.0202 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -729.09930942
-Hartree energ DENC = -1952.96598709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.60821228
PAW double counting = 1647591.37253149 -1647039.03721255
entropy T*S EENTRO = -0.00333050
eigenvalues EBANDS = -663.03006964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.71619770 eV
energy without entropy = 735.71952820 energy(sigma->0) = 735.71730787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
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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!!! <---- |
| |
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