vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 08:32:07
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 0.842 0.974 0.160- 24 1.66
2 0.013 0.422 0.520- 30 2.63
3 0.349 0.986 0.774- 22 0.20 20 0.77
4 0.144 0.357 0.155- 8 0.78 11 2.21
5 0.241 0.231 0.895-
6 0.303 0.341 0.521-
7 0.947 0.211 0.723- 32 2.50 23 2.57
8 0.144 0.328 0.204- 4 0.78 11 1.95
9 0.371 0.642 0.704- 25 2.18 21 2.53
10 0.696 0.200 0.499- 32 0.84 23 1.74
11 0.375 0.344 0.275- 8 1.95 4 2.21
12 0.822 0.085 0.971- 26 2.33
13 0.152 0.793 0.053-
14 0.594 0.162 0.152-
15 0.682 0.824 0.347-
16 0.405 0.864 0.554- 35 0.75
17 0.631 0.687 0.534- 33 0.55 21 1.99
18 0.177 0.175 0.398- 29 1.54
19 0.485 0.619 0.961- 27 2.15
20 0.286 1.000 0.823- 22 0.75 3 0.77
21 0.390 0.724 0.526- 17 1.99 33 2.00 9 2.53
22 0.358 0.981 0.790- 3 0.20 20 0.75
23 0.772 0.277 0.561- 10 1.74 32 1.98 7 2.57
24 0.880 0.931 0.288- 1 1.66
25 0.133 0.602 0.788- 34 0.61 9 2.18 30 2.64
26 0.766 0.199 0.935- 12 2.33
27 0.418 0.529 0.859- 19 2.15
28 0.669 0.396 0.076-
29 0.346 0.195 0.332- 18 1.54
30 0.069 0.551 0.568- 2 2.63 25 2.64
31 0.054 0.607 0.284-
32 0.736 0.177 0.558- 10 0.84 23 1.98 7 2.50
33 0.598 0.665 0.556- 17 0.55 21 2.00
34 0.183 0.593 0.748- 25 0.61
35 0.317 0.880 0.545- 16 0.75
-----------------------------------------------------------------------------
| |
| 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)
0.841825130 0.974111680 0.159570970
0.013427760 0.421750780 0.519904320
0.349091350 0.985620810 0.774058930
0.143954380 0.357226140 0.154565710
0.241302320 0.231226110 0.895063410
0.302832430 0.341128360 0.520580960
0.947283590 0.210805090 0.722920360
0.144009080 0.328270890 0.204224410
0.370955720 0.641579330 0.703943070
0.695590830 0.200405580 0.499212460
0.374626220 0.343990600 0.275283650
0.822386460 0.084612720 0.971482380
0.151652130 0.793155080 0.052868040
0.594301650 0.162222600 0.151552940
0.682135440 0.823533660 0.347156080
0.404858500 0.864124940 0.554370040
0.630768370 0.686670620 0.533730620
0.176635390 0.175025900 0.398341280
0.484924640 0.619441790 0.960503850
0.285652420 0.999725960 0.822769630
0.390480980 0.724457720 0.526280540
0.357559300 0.981433480 0.790011710
0.771700840 0.276766240 0.560543850
0.879805640 0.930587550 0.287580260
0.133164060 0.602167970 0.788076140
0.766243550 0.199264970 0.935447850
0.418339890 0.528982780 0.859491030
0.669234540 0.396158180 0.075842850
0.346478890 0.194913020 0.332027590
0.069070070 0.550873960 0.568014030
0.053589530 0.606718150 0.283548220
0.736057120 0.176985110 0.557973400
0.598109930 0.664917690 0.556149690
0.183422110 0.592905470 0.748176010
0.316506690 0.880054060 0.545197590
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)
0.84182513 0.97411168 0.15957097
0.01342776 0.42175078 0.51990432
0.34909135 0.98562081 0.77405893
0.14395438 0.35722614 0.15456571
0.24130232 0.23122611 0.89506341
0.30283243 0.34112836 0.52058096
0.94728359 0.21080509 0.72292036
0.14400908 0.32827089 0.20422441
0.37095572 0.64157933 0.70394307
0.69559083 0.20040558 0.49921246
0.37462622 0.34399060 0.27528365
0.82238646 0.08461272 0.97148238
0.15165213 0.79315508 0.05286804
0.59430165 0.16222260 0.15155294
0.68213544 0.82353366 0.34715608
0.40485850 0.86412494 0.55437004
0.63076837 0.68667062 0.53373062
0.17663539 0.17502590 0.39834128
0.48492464 0.61944179 0.96050385
0.28565242 0.99972596 0.82276963
0.39048098 0.72445772 0.52628054
0.35755930 0.98143348 0.79001171
0.77170084 0.27676624 0.56054385
0.87980564 0.93058755 0.28758026
0.13316406 0.60216797 0.78807614
0.76624355 0.19926497 0.93544785
0.41833989 0.52898278 0.85949103
0.66923454 0.39615818 0.07584285
0.34647889 0.19491302 0.33202759
0.06907007 0.55087396 0.56801403
0.05358953 0.60671815 0.28354822
0.73605712 0.17698511 0.55797340
0.59810993 0.66491769 0.55614969
0.18342211 0.59290547 0.74817601
0.31650669 0.88005406 0.54519759
position of ions in cartesian coordinates (Angst):
6.45099015 19.15405538 1.72931209
0.10289827 8.29292776 5.63433829
2.67512192 19.38036055 8.38867788
1.10313681 7.02417331 1.67506879
1.84912381 4.54662212 9.70003489
2.32063519 6.70764106 5.64167121
7.25912888 4.14508157 7.83447590
1.10355598 6.45482334 2.21323303
2.84267078 12.61543852 7.62881407
5.33038209 3.94059496 5.41009522
2.87079819 6.76392157 2.98332049
6.30202968 1.66374837 10.52820714
1.16212544 15.59588765 0.57294470
4.55419297 3.18979921 1.64241861
5.22727209 16.19322471 3.76222070
3.10247117 16.99137511 6.00785226
4.83364110 13.50207307 5.78417750
1.35357466 3.44155177 4.31692802
3.71602601 12.18014586 10.40922995
2.18898306 19.65771152 8.91656840
2.99229480 14.24508459 5.70343904
2.74001267 19.29802466 8.56156230
5.91362071 5.44208225 6.07475944
6.74203860 18.29823605 3.11658205
1.02044951 11.84048901 8.54058603
5.87180095 3.91816703 10.13769157
3.20578041 10.40144130 9.31452776
5.12841120 7.78969791 0.82192868
2.65510238 3.83259420 3.59826932
0.52929085 10.83188976 6.15571573
0.41066193 11.92995966 3.07288578
5.64047932 3.48007592 6.04690281
4.58337620 13.07434303 6.02713879
1.40558197 11.65835955 8.10817795
2.42542242 17.30459099 5.90844803
--------------------------------------------------------------------------------------------------------
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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. 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 1353
Maximum index for augmentation-charges 1052 (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) : 0.2381211E+04 (-0.3867803E+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 = 511.37495245
-Hartree energ DENC = -1955.38954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.15520249
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01319442
eigenvalues EBANDS = -216.86228312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2381.21111426 eV
energy without entropy = 2381.22430868 energy(sigma->0) = 2381.21551240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7917324E+03 (-0.7647788E+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 = 511.37495245
-Hartree energ DENC = -1955.38954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.15520249
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01682404
eigenvalues EBANDS = -1008.59108049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1589.47868728 eV
energy without entropy = 1589.49551132 energy(sigma->0) = 1589.48429529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2890415E+03 (-0.2836334E+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 = 511.37495245
-Hartree energ DENC = -1955.38954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.15520249
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00934575
eigenvalues EBANDS = -1297.65879741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1300.43714014 eV
energy without entropy = 1300.42779439 energy(sigma->0) = 1300.43402489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7028003E+02 (-0.6903493E+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 = 511.37495245
-Hartree energ DENC = -1955.38954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.15520249
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02580985
eigenvalues EBANDS = -1367.90367136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1230.15711059 eV
energy without entropy = 1230.18292044 energy(sigma->0) = 1230.16571387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1658484E+02 (-0.1627892E+02)
number of electron 136.0000110 magnetization -0.0168414
augmentation part -8.1573801 magnetization 0.7331182
Broyden mixing:
rms(total) = 0.41468E+03 rms(broyden)= 0.41468E+03
rms(prec ) = 0.41470E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -1955.38954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.15520249
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00376770
eigenvalues EBANDS = -1384.51055037
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1213.57227373 eV
energy without entropy = 1213.57604143 energy(sigma->0) = 1213.57352963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2102764E+03 (-0.4922837E+02)
number of electron 136.0000101 magnetization 0.1668904
augmentation part -7.3851929 magnetization -1.0355076
Broyden mixing:
rms(total) = 0.13554E+03 rms(broyden)= 0.13554E+03
rms(prec ) = 0.13558E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2308.64449003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.95906823
PAW double counting = 16532999.71170914-16532450.01959492
entropy T*S EENTRO = -0.01187473
eigenvalues EBANDS = -823.69079653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1423.84862484 eV
energy without entropy = 1423.86049958 energy(sigma->0) = 1423.85258309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4418670E+02 (-0.3372462E+02)
number of electron 136.0000095 magnetization 0.2783272
augmentation part -7.4074857 magnetization -0.5293322
Broyden mixing:
rms(total) = 0.98826E+02 rms(broyden)= 0.98826E+02
rms(prec ) = 0.98923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
1.4804 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2303.39669449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.83723984
PAW double counting = 20133464.12381430-20132918.53674290
entropy T*S EENTRO = -0.00751951
eigenvalues EBANDS = -872.14642851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1379.66192919 eV
energy without entropy = 1379.66944870 energy(sigma->0) = 1379.66443569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3638123E+02 (-0.2774153E+02)
number of electron 136.0000092 magnetization 0.2567567
augmentation part -7.1939488 magnetization 0.5296379
Broyden mixing:
rms(total) = 0.76391E+02 rms(broyden)= 0.76391E+02
rms(prec ) = 0.76500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.4760 0.5773 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2373.50098069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.65808369
PAW double counting = 26966802.38278396-26966259.31923831
entropy T*S EENTRO = 0.00079253
eigenvalues EBANDS = -767.32485967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1416.04315428 eV
energy without entropy = 1416.04236175 energy(sigma->0) = 1416.04289010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1780021E+02 (-0.5800642E+01)
number of electron 136.0000094 magnetization 0.2519985
augmentation part -7.4138541 magnetization 0.4113423
Broyden mixing:
rms(total) = 0.51881E+02 rms(broyden)= 0.51881E+02
rms(prec ) = 0.51898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
1.4880 0.5509 0.3970 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2345.82456096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.40575662
PAW double counting = 26149252.28415061-26148709.25252195
entropy T*S EENTRO = -0.01863389
eigenvalues EBANDS = -776.40204810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.84336923 eV
energy without entropy = 1433.86200312 energy(sigma->0) = 1433.84958053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2392078E+02 (-0.3638949E+01)
number of electron 136.0000091 magnetization 0.2390828
augmentation part -7.2936819 magnetization 0.4377846
Broyden mixing:
rms(total) = 0.78147E+02 rms(broyden)= 0.78147E+02
rms(prec ) = 0.78290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.4723 0.5584 0.5418 0.5418 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2383.87348099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.20534057
PAW double counting = 26485060.49845576-26484517.70780880
entropy T*S EENTRO = -0.00619028
eigenvalues EBANDS = -763.24578131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1409.92259396 eV
energy without entropy = 1409.92878424 energy(sigma->0) = 1409.92465739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1857671E+02 (-0.4258956E+01)
number of electron 136.0000094 magnetization 0.2452820
augmentation part -7.4736301 magnetization 0.2260620
Broyden mixing:
rms(total) = 0.68481E+02 rms(broyden)= 0.68481E+02
rms(prec ) = 0.68555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.4993 0.8011 0.8011 0.5919 0.2554 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2372.73305734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.53866106
PAW double counting = 25871687.02868491-25871144.18576537
entropy T*S EENTRO = 0.00937422
eigenvalues EBANDS = -755.54401330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.49930222 eV
energy without entropy = 1428.48992800 energy(sigma->0) = 1428.49617748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1006462E+02 (-0.3753790E+01)
number of electron 136.0000093 magnetization 0.3389101
augmentation part -7.4128500 magnetization -0.1249968
Broyden mixing:
rms(total) = 0.65305E+02 rms(broyden)= 0.65305E+02
rms(prec ) = 0.65418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.4350 1.4721 0.5804 0.5804 0.4668 0.4668 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2379.63978921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.79301403
PAW double counting = 25293870.95972940-25293329.06561509
entropy T*S EENTRO = -0.00136987
eigenvalues EBANDS = -758.48800149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1418.43467986 eV
energy without entropy = 1418.43604973 energy(sigma->0) = 1418.43513648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1694430E+02 (-0.1331346E+02)
number of electron 136.0000095 magnetization 0.3763828
augmentation part -7.2994621 magnetization 0.0489765
Broyden mixing:
rms(total) = 0.27331E+02 rms(broyden)= 0.27331E+02
rms(prec ) = 0.27686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
3.0478 1.2515 0.6864 0.6864 0.4152 0.4152 0.3269 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2374.84486607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.73033813
PAW double counting = 22943585.11909617-22943044.16983756
entropy T*S EENTRO = 0.02738802
eigenvalues EBANDS = -779.37380208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1401.49038050 eV
energy without entropy = 1401.46299248 energy(sigma->0) = 1401.48125116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.3210828E+02 (-0.1427393E+02)
number of electron 136.0000094 magnetization 0.4005043
augmentation part -7.3619918 magnetization -0.6261008
Broyden mixing:
rms(total) = 0.19787E+02 rms(broyden)= 0.19787E+02
rms(prec ) = 0.19882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
2.3259 1.4764 0.7378 0.7378 0.5157 0.5157 0.3892 0.3892 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2351.15538220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.03548749
PAW double counting = 23987639.96542582-23987099.56438215
entropy T*S EENTRO = -0.03583110
eigenvalues EBANDS = -771.03842644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.59865660 eV
energy without entropy = 1433.63448769 energy(sigma->0) = 1433.61060029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6072389E+01 (-0.5784953E+01)
number of electron 136.0000092 magnetization 0.3850286
augmentation part -7.2812128 magnetization -1.7278724
Broyden mixing:
rms(total) = 0.28826E+02 rms(broyden)= 0.28826E+02
rms(prec ) = 0.28969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
2.3702 1.5243 0.7114 0.7114 0.5095 0.5095 0.3869 0.3869 0.2176 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2358.82472527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.90304940
PAW double counting = 23696198.39815871-23695657.27583111
entropy T*S EENTRO = -0.01272447
eigenvalues EBANDS = -769.31830073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1427.52626789 eV
energy without entropy = 1427.53899235 energy(sigma->0) = 1427.53050938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2191023E+01 (-0.1137762E+01)
number of electron 136.0000093 magnetization 0.4127688
augmentation part -7.3547431 magnetization -1.2840807
Broyden mixing:
rms(total) = 0.34793E+02 rms(broyden)= 0.34793E+02
rms(prec ) = 0.34926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.2846 1.5887 0.7043 0.7043 0.5113 0.5113 0.3859 0.3859 0.2176 0.0865
0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2358.99309112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89086086
PAW double counting = 23600656.56059153-23600115.44913286
entropy T*S EENTRO = -0.02869163
eigenvalues EBANDS = -771.32630989
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1425.33524532 eV
energy without entropy = 1425.36393694 energy(sigma->0) = 1425.34480919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2541617E+01 (-0.4006406E+00)
number of electron 136.0000092 magnetization 0.4149188
augmentation part -7.3596140 magnetization -0.7981680
Broyden mixing:
rms(total) = 0.39617E+02 rms(broyden)= 0.39617E+02
rms(prec ) = 0.39710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.3269 1.5354 0.7172 0.7172 0.5022 0.5022 0.3826 0.3826 0.2177 0.1766
0.1766 0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2351.23035269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.13873992
PAW double counting = 23250778.52429308-23250237.22768312
entropy T*S EENTRO = -0.01413749
eigenvalues EBANDS = -776.49925766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1427.87686236 eV
energy without entropy = 1427.89099984 energy(sigma->0) = 1427.88157485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7632402E+00 (-0.8323187E-01)
number of electron 136.0000092 magnetization 0.3921616
augmentation part -7.3629024 magnetization -0.9450988
Broyden mixing:
rms(total) = 0.41329E+02 rms(broyden)= 0.41329E+02
rms(prec ) = 0.41414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.2667 1.5389 0.7420 0.7420 0.5051 0.5051 0.3151 0.3768 0.3768 0.2175
0.2342 0.2342 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2349.81343140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.18101660
PAW double counting = 23190877.49366003-23190336.15418147
entropy T*S EENTRO = -0.00657219
eigenvalues EBANDS = -777.16109600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.64010252 eV
energy without entropy = 1428.64667471 energy(sigma->0) = 1428.64229325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1636339E+01 (-0.2130802E+00)
number of electron 136.0000092 magnetization 0.4470798
augmentation part -7.3616696 magnetization -1.6180010
Broyden mixing:
rms(total) = 0.37699E+02 rms(broyden)= 0.37699E+02
rms(prec ) = 0.37785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.4348 1.4647 0.8008 0.4265 0.6503 0.4462 0.4462 0.4787 0.4787 0.3820
0.3820 0.2174 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2353.75872519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.00853081
PAW double counting = 23352478.97240304-23351937.67951985
entropy T*S EENTRO = 0.00980333
eigenvalues EBANDS = -771.72172938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1430.27644128 eV
energy without entropy = 1430.26663796 energy(sigma->0) = 1430.27317351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1544510E+01 (-0.2921193E+00)
number of electron 136.0000093 magnetization 0.4799578
augmentation part -7.3710132 magnetization -1.3687943
Broyden mixing:
rms(total) = 0.34302E+02 rms(broyden)= 0.34302E+02
rms(prec ) = 0.34424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.5933 1.3436 0.8877 0.4815 0.5992 0.5992 0.6358 0.4589 0.4589 0.3633
0.3633 0.2150 0.2150 0.2172 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2358.69715549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.80178842
PAW double counting = 23553499.71616391-23552958.47953717
entropy T*S EENTRO = 0.00024942
eigenvalues EBANDS = -768.46874127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.73193113 eV
energy without entropy = 1428.73168171 energy(sigma->0) = 1428.73184799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8648344E+01 (-0.1329509E+01)
number of electron 136.0000093 magnetization 0.4696878
augmentation part -7.4045064 magnetization -2.2172994
Broyden mixing:
rms(total) = 0.26015E+02 rms(broyden)= 0.26015E+02
rms(prec ) = 0.26054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.6413 1.3199 0.9052 0.4787 0.6105 0.6105 0.6307 0.4594 0.4594 0.3601
0.3601 0.2269 0.2269 0.2169 0.2057 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2361.20297727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.24661323
PAW double counting = 23792306.89132150-23791765.72490803
entropy T*S EENTRO = -0.00311723
eigenvalues EBANDS = -757.79617114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.38027474 eV
energy without entropy = 1437.38339197 energy(sigma->0) = 1437.38131382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6476969E-01 (-0.9986298E-01)
number of electron 136.0000093 magnetization 0.4142931
augmentation part -7.4131990 magnetization -1.9622413
Broyden mixing:
rms(total) = 0.24762E+02 rms(broyden)= 0.24762E+02
rms(prec ) = 0.24799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5888
2.6483 1.3721 0.8385 0.6096 0.6096 0.4729 0.6592 0.4614 0.4614 0.3578
0.3578 0.2323 0.2323 0.2171 0.2021 0.1875 0.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2360.39211245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.28177636
PAW double counting = 23784255.56506182-23783714.40845809
entropy T*S EENTRO = 0.00279843
eigenvalues EBANDS = -758.63274845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.31550505 eV
energy without entropy = 1437.31270661 energy(sigma->0) = 1437.31457224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4319453E+00 (-0.9337484E-01)
number of electron 136.0000093 magnetization 0.5172081
augmentation part -7.4068505 magnetization -1.1477934
Broyden mixing:
rms(total) = 0.25559E+02 rms(broyden)= 0.25559E+02
rms(prec ) = 0.25590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5929
2.6286 1.3121 0.9277 0.4880 0.5695 0.5695 0.6362 0.4018 0.4018 0.4572
0.4572 0.3514 0.3514 0.2535 0.2535 0.2175 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2359.85103439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.28565520
PAW double counting = 23554938.25144410-23554397.12036925
entropy T*S EENTRO = -0.03284702
eigenvalues EBANDS = -758.67682809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.74745030 eV
energy without entropy = 1437.78029732 energy(sigma->0) = 1437.75839931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3600105E+00 (-0.3506048E+00)
number of electron 136.0000093 magnetization 0.2699098
augmentation part -7.4049467 magnetization -2.4918674
Broyden mixing:
rms(total) = 0.25008E+02 rms(broyden)= 0.25008E+02
rms(prec ) = 0.25049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
2.6501 1.2996 0.9380 0.4788 0.6351 0.5640 0.5640 0.4552 0.4552 0.3562
0.3562 0.3467 0.3467 0.2590 0.2590 0.2177 0.2070 0.2070 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2361.34313095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.25280210
PAW double counting = 23686682.66025286-23686141.53653443
entropy T*S EENTRO = -0.06273080
eigenvalues EBANDS = -757.54035493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.38743979 eV
energy without entropy = 1437.45017059 energy(sigma->0) = 1437.40835006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1422271E+01 (-0.8591817E+00)
number of electron 136.0000093 magnetization 0.0040438
augmentation part -7.4039801 magnetization -1.1096515
Broyden mixing:
rms(total) = 0.24267E+02 rms(broyden)= 0.24267E+02
rms(prec ) = 0.24327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
2.5678 1.2402 1.0700 0.5895 0.5460 0.5759 0.5759 0.6213 0.5348 0.5348
0.4473 0.4473 0.3507 0.3507 0.2821 0.2821 0.2069 0.2069 0.2172 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2363.35950188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.12155578
PAW double counting = 23681327.77587884-23680786.70220335
entropy T*S EENTRO = -0.01172144
eigenvalues EBANDS = -757.07846824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.96516830 eV
energy without entropy = 1435.97688974 energy(sigma->0) = 1435.96907544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2076933E+01 (-0.3532670E+01)
number of electron 136.0000093 magnetization 0.1106358
augmentation part -7.4117501 magnetization 0.7584408
Broyden mixing:
rms(total) = 0.24957E+02 rms(broyden)= 0.24957E+02
rms(prec ) = 0.24996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
2.5685 1.2364 1.0741 0.6271 0.5305 0.5879 0.5879 0.5384 0.5384 0.6211
0.4485 0.4485 0.3524 0.3524 0.2791 0.2791 0.2172 0.2051 0.2048 0.2048
0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2363.29268177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.34902565
PAW double counting = 23683409.60805951-23682868.56691530
entropy T*S EENTRO = 0.00881459
eigenvalues EBANDS = -755.82889012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1438.04210141 eV
energy without entropy = 1438.03328682 energy(sigma->0) = 1438.03916321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7079345E+00 (-0.1726665E+00)
number of electron 136.0000093 magnetization 1.0357835
augmentation part -7.4094147 magnetization 1.3198978
Broyden mixing:
rms(total) = 0.25264E+02 rms(broyden)= 0.25264E+02
rms(prec ) = 0.25302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.5795 1.2117 1.2117 0.8457 0.8457 0.7321 0.7321 0.5037 0.5480 0.5480
0.5961 0.4366 0.4366 0.3599 0.3599 0.3114 0.3114 0.2611 0.2200 0.2200
0.2176 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2361.71906067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.79448939
PAW double counting = 23663127.47286566-23662586.41147107
entropy T*S EENTRO = -0.00232255
eigenvalues EBANDS = -757.67409526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.33416687 eV
energy without entropy = 1437.33648943 energy(sigma->0) = 1437.33494106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5864695E+01 (-0.1120371E+02)
number of electron 136.0000094 magnetization 1.2552511
augmentation part -7.4462361 magnetization -1.1686761
Broyden mixing:
rms(total) = 0.22714E+02 rms(broyden)= 0.22714E+02
rms(prec ) = 0.22730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.6691 1.3028 1.3028 0.9460 0.9460 0.8639 0.8639 0.5052 0.5761 0.5761
0.5681 0.4356 0.4356 0.3789 0.3789 0.3251 0.3251 0.2874 0.2874 0.2207
0.2207 0.2173 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2356.56507508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.90988420
PAW double counting = 23661049.36723836-23660508.16860741
entropy T*S EENTRO = -0.03972309
eigenvalues EBANDS = -758.94782669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.19886204 eV
energy without entropy = 1443.23858513 energy(sigma->0) = 1443.21210307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1157998E+02 (-0.2234148E+01)
number of electron 136.0000094 magnetization 1.1326471
augmentation part -7.4250453 magnetization -1.2884671
Broyden mixing:
rms(total) = 0.17495E+02 rms(broyden)= 0.17495E+02
rms(prec ) = 0.17518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
2.6457 1.2988 1.2988 0.9562 0.9562 0.8663 0.8663 0.5050 0.5832 0.5832
0.5657 0.4348 0.4348 0.3796 0.3796 0.3226 0.3226 0.2775 0.2775 0.2208
0.2208 0.2173 0.2056 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2365.60033861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.19238517
PAW double counting = 23848676.56318804-23848135.44836010
entropy T*S EENTRO = 0.00833216
eigenvalues EBANDS = -747.01433713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.77883934 eV
energy without entropy = 1454.77050718 energy(sigma->0) = 1454.77606195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1466604E+01 (-0.3215599E+00)
number of electron 136.0000094 magnetization 1.2563050
augmentation part -7.4341047 magnetization -0.9871098
Broyden mixing:
rms(total) = 0.17784E+02 rms(broyden)= 0.17784E+02
rms(prec ) = 0.17802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
2.6590 1.2848 1.2848 0.9891 0.9891 0.8803 0.8803 0.5049 0.5883 0.5883
0.5675 0.4361 0.4361 0.3828 0.3828 0.3258 0.3258 0.2861 0.2861 0.2206
0.2206 0.2174 0.2052 0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2362.88883468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.45326557
PAW double counting = 23800158.58395031-23799617.42852033
entropy T*S EENTRO = -0.04563520
eigenvalues EBANDS = -748.98499153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1456.24544315 eV
energy without entropy = 1456.29107835 energy(sigma->0) = 1456.26065489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1611608E+01 (-0.1412149E+00)
number of electron 136.0000094 magnetization 1.1910150
augmentation part -7.4217330 magnetization -0.8917902
Broyden mixing:
rms(total) = 0.18171E+02 rms(broyden)= 0.18171E+02
rms(prec ) = 0.18193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.6652 1.2775 1.2775 1.0023 1.0023 0.8942 0.8942 0.5049 0.5727 0.5727
0.5691 0.3595 0.3595 0.4341 0.4341 0.3830 0.3830 0.3297 0.3297 0.3013
0.3013 0.2200 0.2200 0.2561 0.2176 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2361.75213012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.76929178
PAW double counting = 23714541.16277242-23713999.99037715
entropy T*S EENTRO = -0.03325571
eigenvalues EBANDS = -750.22340695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1457.85705086 eV
energy without entropy = 1457.89030657 energy(sigma->0) = 1457.86813610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.7702772E+01 (-0.5701886E+00)
number of electron 136.0000094 magnetization 1.7341549
augmentation part -7.4349992 magnetization -0.4656896
Broyden mixing:
rms(total) = 0.17284E+02 rms(broyden)= 0.17284E+02
rms(prec ) = 0.17300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.7503 1.1080 1.1080 1.2212 1.2212 1.1250 1.1250 0.5049 0.7098 0.7098
0.5565 0.5565 0.5724 0.4197 0.4197 0.3934 0.3934 0.3198 0.3198 0.3117
0.3117 0.3128 0.3128 0.2202 0.2202 0.2175 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2363.16344084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.10850927
PAW double counting = 23824730.43120521-23824189.25670666
entropy T*S EENTRO = -0.02555212
eigenvalues EBANDS = -750.18545731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.15427917 eV
energy without entropy = 1450.17983128 energy(sigma->0) = 1450.16279654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1960126E+01 (-0.1665630E+01)
number of electron 136.0000094 magnetization 2.3582889
augmentation part -7.4324959 magnetization -0.3934488
Broyden mixing:
rms(total) = 0.15078E+02 rms(broyden)= 0.15078E+02
rms(prec ) = 0.15094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
2.7445 1.1114 1.1114 1.1425 1.1425 1.2200 1.2200 0.5049 0.7104 0.7104
0.5584 0.5584 0.5737 0.4204 0.4204 0.3926 0.3926 0.3176 0.3176 0.3110
0.3110 0.3117 0.3117 0.2202 0.2202 0.2175 0.2048 0.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2365.21360043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.29502714
PAW double counting = 23967122.74071884-23966581.56433105
entropy T*S EENTRO = -0.00983594
eigenvalues EBANDS = -747.00625897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.11440545 eV
energy without entropy = 1452.12424139 energy(sigma->0) = 1452.11768410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.9236700E+01 (-0.2664531E+01)
number of electron 136.0000095 magnetization 3.0028203
augmentation part -7.3350796 magnetization -1.1687729
Broyden mixing:
rms(total) = 0.14157E+02 rms(broyden)= 0.14157E+02
rms(prec ) = 0.14167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
2.7480 1.1139 1.1139 1.2201 1.2201 1.1307 1.1307 0.5049 0.7139 0.7139
0.5547 0.5547 0.5737 0.4196 0.4196 0.3936 0.3936 0.3230 0.3230 0.3099
0.3099 0.3127 0.3127 0.2202 0.2202 0.2175 0.2048 0.1616 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2364.64193928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.81585051
PAW double counting = 24010527.18400338-24009985.89675249
entropy T*S EENTRO = -0.01202972
eigenvalues EBANDS = -746.92906566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1461.35110588 eV
energy without entropy = 1461.36313560 energy(sigma->0) = 1461.35511579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.9420770E+01 (-0.3686427E+00)
number of electron 136.0000095 magnetization 3.9501197
augmentation part -7.3412528 magnetization -0.1291554
Broyden mixing:
rms(total) = 0.14093E+02 rms(broyden)= 0.14093E+02
rms(prec ) = 0.14103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.7493 1.1153 1.1153 1.2199 1.2199 1.1240 1.1240 0.7145 0.7145 0.5049
0.5528 0.5528 0.5735 0.4187 0.4187 0.3938 0.3938 0.3236 0.3236 0.3117
0.3117 0.3126 0.3126 0.2202 0.2202 0.2175 0.2048 0.2364 0.2364 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2363.00332000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.18378377
PAW double counting = 24005996.58226701-24005456.16011847
entropy T*S EENTRO = -0.02375219
eigenvalues EBANDS = -748.90215703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1470.77187571 eV
energy without entropy = 1470.79562790 energy(sigma->0) = 1470.77979311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1439435E+02 (-0.2608576E+00)
number of electron 136.0000095 magnetization 4.3612795
augmentation part -7.3575524 magnetization 0.0592727
Broyden mixing:
rms(total) = 0.13696E+02 rms(broyden)= 0.13696E+02
rms(prec ) = 0.13704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.7253 1.1233 1.1233 1.0978 1.0978 1.2004 1.2004 0.8184 0.8184 0.5049
0.6763 0.6763 0.5707 0.5707 0.5794 0.4283 0.4283 0.3232 0.3232 0.3917
0.3917 0.3482 0.3482 0.3307 0.3307 0.3307 0.3097 0.2202 0.2202 0.2175
0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2360.86237714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.62559198
PAW double counting = 24110969.94525092-24110429.93374831
entropy T*S EENTRO = -0.02509423
eigenvalues EBANDS = -750.79495103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1485.16622837 eV
energy without entropy = 1485.19132261 energy(sigma->0) = 1485.17459312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5954360E+01 (-0.5896193E-01)
number of electron 136.0000095 magnetization 4.5528430
augmentation part -7.3676549 magnetization 0.1804241
Broyden mixing:
rms(total) = 0.13698E+02 rms(broyden)= 0.13698E+02
rms(prec ) = 0.13707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.7257 1.1233 1.1233 1.2005 1.2005 1.0973 1.0973 0.8163 0.8163 0.5049
0.6763 0.6763 0.5705 0.5705 0.5794 0.4283 0.4283 0.3233 0.3233 0.3916
0.3916 0.3481 0.3481 0.3309 0.3309 0.3309 0.3096 0.2202 0.2202 0.2175
0.2048 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2360.12665367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.29430044
PAW double counting = 24158525.59739518-24157985.09305359
entropy T*S EENTRO = -0.02168275
eigenvalues EBANDS = -751.40385661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1491.12058826 eV
energy without entropy = 1491.14227101 energy(sigma->0) = 1491.12781584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1130483E+01 (-0.1566251E-01)
number of electron 136.0000095 magnetization 5.6128224
augmentation part -7.3711571 magnetization 1.1172885
Broyden mixing:
rms(total) = 0.13612E+02 rms(broyden)= 0.13612E+02
rms(prec ) = 0.13621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.7530 1.1151 1.1151 1.1931 1.1931 1.0834 1.0834 0.9518 0.9518 0.5049
0.6878 0.6878 0.5596 0.5596 0.5802 0.3673 0.3673 0.4221 0.4221 0.3262
0.3262 0.3821 0.3821 0.3345 0.3345 0.3486 0.3486 0.3396 0.3043 0.2202
0.2202 0.2175 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2359.98522014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.08707894
PAW double counting = 24215505.16213197-24214964.69966977
entropy T*S EENTRO = -0.01529742
eigenvalues EBANDS = -751.58653472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1492.25107113 eV
energy without entropy = 1492.26636855 energy(sigma->0) = 1492.25617027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5418596E+01 (-0.1909291E+00)
number of electron 136.0000096 magnetization 6.5894687
augmentation part -7.3941886 magnetization 1.7352446
Broyden mixing:
rms(total) = 0.13072E+02 rms(broyden)= 0.13072E+02
rms(prec ) = 0.13078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.7260 1.4154 1.4154 1.0627 1.0627 1.1155 1.1155 1.2125 1.2125 0.5049
0.7680 0.7680 0.6272 0.6272 0.5285 0.5285 0.5814 0.4172 0.4172 0.3305
0.3305 0.3950 0.3950 0.3509 0.3509 0.3235 0.3235 0.3549 0.3549 0.2961
0.2202 0.2202 0.2175 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2359.26914830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.95788370
PAW double counting = 24451100.39359318-24450560.50864451
entropy T*S EENTRO = 0.01045693
eigenvalues EBANDS = -752.46144635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1497.66966741 eV
energy without entropy = 1497.65921048 energy(sigma->0) = 1497.66618176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2711978E+01 (-0.1178867E+00)
number of electron 136.0000096 magnetization 7.7078696
augmentation part -7.4110555 magnetization 2.6217869
Broyden mixing:
rms(total) = 0.12570E+02 rms(broyden)= 0.12570E+02
rms(prec ) = 0.12576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.7873 1.5880 1.5880 1.0603 1.0603 1.1808 1.1808 1.1520 1.1520 0.8972
0.8972 0.5049 0.6371 0.6371 0.5625 0.5625 0.6144 0.4145 0.4145 0.3323
0.3323 0.3762 0.3762 0.4065 0.4065 0.3254 0.3254 0.3763 0.3763 0.3615
0.2989 0.2202 0.2202 0.2048 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 511.37495245
-Hartree energ DENC = -2357.74655001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.44587716
PAW double counting = 24623115.88262162-24622576.18532139
entropy T*S EENTRO = 0.00980686
eigenvalues EBANDS = -754.59577438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1500.38164568 eV
energy without entropy = 1500.37183883 energy(sigma->0) = 1500.37837673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
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| 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 |
| 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 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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