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 2024.08.31 03:29:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.924 0.528 0.105- 19 2.32 14 2.39 3 2.43
2 0.855 0.234 0.430- 4 2.35 13 2.38 20 2.44
3 0.134 0.450 0.196- 8 2.32 17 2.35 7 2.38 1 2.43
4 0.097 0.287 0.336- 18 2.31 7 2.35 2 2.35 8 2.53
5 0.823 0.332 0.027- 14 2.34 7 2.34 23 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.34 13 2.37 24 2.38 11 2.41 9 2.64
7 0.085 0.335 0.138- 21 2.33 5 2.34 4 2.35 3 2.38
8 0.198 0.406 0.389- 3 2.32 6 2.34 22 2.38 4 2.53
9 0.832 0.547 0.526- 11 2.35 27 2.35 6 2.64
10 0.775 0.244 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.060 0.510 0.654- 9 2.35 16 2.35 6 2.41 25 2.43
12 0.020 0.207 0.761- 26 2.35 10 2.40 15 2.52
13 0.904 0.311 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.442 0.953- 16 2.32 5 2.34 32 2.36 1 2.39
15 0.144 0.325 0.737- 29 2.33 16 2.37 13 2.40 26 2.50 12 2.52
16 0.101 0.435 0.820- 14 2.32 30 2.33 11 2.35 15 2.37
17 0.417 0.470 0.120- 19 2.28 30 2.32 3 2.35 23 2.63
18 0.371 0.282 0.424- 4 2.31 29 2.33 20 2.36
19 0.689 0.478 0.205- 17 2.28 1 2.32 24 2.34
20 0.645 0.315 0.346- 18 2.36 24 2.36 23 2.36 2 2.44
21 0.330 0.320 0.014- 7 2.33 26 2.35 30 2.36 23 2.39
22 0.435 0.437 0.520- 24 2.36 8 2.38 29 2.40 25 2.45 27 2.54
23 0.569 0.351 0.145- 5 2.35 20 2.36 21 2.39 17 2.63
24 0.693 0.429 0.402- 19 2.34 22 2.36 20 2.36 6 2.38
25 0.315 0.551 0.544- 35 1.70 11 2.43 22 2.45 27 2.56
26 0.277 0.234 0.868- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.597 0.520 0.657- 35 1.68 9 2.35 32 2.36 22 2.54 25 2.56
28 0.538 0.209 0.756- 10 2.37 26 2.40 31 2.53
29 0.399 0.329 0.620- 15 2.33 18 2.33 31 2.36 22 2.40
30 0.368 0.428 0.922- 32 2.31 17 2.32 16 2.33 21 2.36
31 0.667 0.327 0.727- 13 2.32 29 2.36 32 2.41 10 2.47 28 2.53
32 0.628 0.438 0.814- 30 2.31 14 2.36 27 2.36 31 2.41
33 0.651 0.693 0.627- 34 0.73
34 0.643 0.701 0.562- 33 0.73
35 0.450 0.584 0.653- 27 1.68 25 1.70
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)
0.923685810 0.527582260 0.104984110
0.855478110 0.234376170 0.429728780
0.134497590 0.449887810 0.195800110
0.096826000 0.286912350 0.336481280
0.822921170 0.331723250 0.027261170
0.956765070 0.421807590 0.517584710
0.085064050 0.334787330 0.138300700
0.198219550 0.405798460 0.388879330
0.831754060 0.546578150 0.525770180
0.774937480 0.244112980 0.881409480
0.060412240 0.509737320 0.653691290
0.019894620 0.206776200 0.761307610
0.904042570 0.311331770 0.595564780
0.864848140 0.442225540 0.953066920
0.143900620 0.324521250 0.736552350
0.101197170 0.434592700 0.820205010
0.417035540 0.469909330 0.120063770
0.370832170 0.281745190 0.423882220
0.688523120 0.477550060 0.205156080
0.644827270 0.315033530 0.345865470
0.329951140 0.320474560 0.013644410
0.434799930 0.436507500 0.519978320
0.569299800 0.350743750 0.144584390
0.692862520 0.429459910 0.402477020
0.314705470 0.551204690 0.543612670
0.276784170 0.234219240 0.868282630
0.596804010 0.520194550 0.656540600
0.538410730 0.209075970 0.755615400
0.398621580 0.328595450 0.620124810
0.368489380 0.428462730 0.922188970
0.667387040 0.326607030 0.726912900
0.627591080 0.438174570 0.814388250
0.650912790 0.693215550 0.627173880
0.643393000 0.701054600 0.561635820
0.449785280 0.583692780 0.653176760
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= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
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)
0.92368581 0.52758226 0.10498411
0.85547811 0.23437617 0.42972878
0.13449759 0.44988781 0.19580011
0.09682600 0.28691235 0.33648128
0.82292117 0.33172325 0.02726117
0.95676507 0.42180759 0.51758471
0.08506405 0.33478733 0.13830070
0.19821955 0.40579846 0.38887933
0.83175406 0.54657815 0.52577018
0.77493748 0.24411298 0.88140948
0.06041224 0.50973732 0.65369129
0.01989462 0.20677620 0.76130761
0.90404257 0.31133177 0.59556478
0.86484814 0.44222554 0.95306692
0.14390062 0.32452125 0.73655235
0.10119717 0.43459270 0.82020501
0.41703554 0.46990933 0.12006377
0.37083217 0.28174519 0.42388222
0.68852312 0.47755006 0.20515608
0.64482727 0.31503353 0.34586547
0.32995114 0.32047456 0.01364441
0.43479993 0.43650750 0.51997832
0.56929980 0.35074375 0.14458439
0.69286252 0.42945991 0.40247702
0.31470547 0.55120469 0.54361267
0.27678417 0.23421924 0.86828263
0.59680401 0.52019455 0.65654060
0.53841073 0.20907597 0.75561540
0.39862158 0.32859545 0.62012481
0.36848938 0.42846273 0.92218897
0.66738704 0.32660703 0.72691290
0.62759108 0.43817457 0.81438825
0.65091279 0.69321555 0.62717388
0.64339300 0.70105460 0.56163582
0.44978528 0.58369278 0.65317676
position of ions in cartesian coordinates (Angst):
7.07829673 10.37390274 1.13774010
6.55561430 4.60856207 4.65708252
1.03066848 8.84618900 2.12193670
0.74198732 5.64158623 3.64653512
6.30612722 6.52270744 0.29543639
7.33178641 8.29404482 5.60920007
0.65185432 6.58295675 1.49880064
1.51897623 7.97925570 4.21438641
6.37381454 10.74742082 5.69790814
5.93842340 4.80001794 9.55206370
0.46294504 10.02301590 7.08422247
0.15245446 4.06586110 8.25048851
6.92776862 6.12174773 6.45429037
6.62741778 8.69552502 10.32863401
1.10272484 6.38109379 7.98220932
0.77548403 8.54543972 8.88877495
3.19578505 9.23987415 1.30116229
2.84172400 5.53998385 4.59372183
5.27622152 9.39011458 2.22332978
4.94137585 6.19453580 3.74823402
2.52844858 6.30152332 0.14786802
3.33191534 8.58309062 5.63514025
4.36260130 6.89670943 1.56689863
5.30947478 8.44451316 4.36174811
2.41161949 10.83839294 5.89127184
2.12102477 4.60547634 9.40980461
4.57336881 10.22863746 7.11510118
4.12589527 4.11108171 8.18880055
3.05467703 6.46120519 6.72045380
2.82377097 8.42490551 9.99400164
5.11425363 6.42210669 7.87774409
4.80929321 8.61587039 8.82573721
4.98800980 13.63076668 6.79684640
4.93038490 13.78490671 6.08659341
3.44674958 11.47720950 7.07864637
--------------------------------------------------------------------------------------------------------
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 254506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 1461 (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 : 1680
total energy-change (2. order) : 0.6007697E+03 (-0.3892610E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12299.88791360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.99305948
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00487325
eigenvalues EBANDS = -197.84956587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.76968032 eV
energy without entropy = 600.77455357 energy(sigma->0) = 600.77130474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6893411E+03 (-0.6546234E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12299.88791360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.99305948
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00306256
eigenvalues EBANDS = -887.19249693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57144005 eV
energy without entropy = -88.56837749 energy(sigma->0) = -88.57041919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7365887E+02 (-0.7191018E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12299.88791360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.99305948
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01860767
eigenvalues EBANDS = -960.83582624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.23031447 eV
energy without entropy = -162.21170680 energy(sigma->0) = -162.22411191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3061914E+01 (-0.3042360E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12299.88791360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.99305948
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01955964
eigenvalues EBANDS = -963.89678831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.29222850 eV
energy without entropy = -165.27266886 energy(sigma->0) = -165.28570862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1508239E+00 (-0.1507408E+00)
number of electron 135.9999990 magnetization 30.3265462
augmentation part -6.9908276 magnetization 26.8938901
Broyden mixing:
rms(total) = 0.25371E+01 rms(broyden)= 0.25370E+01
rms(prec ) = 0.26736E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12299.88791360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.99305948
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01958462
eigenvalues EBANDS = -964.04758717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.44305235 eV
energy without entropy = -165.42346773 energy(sigma->0) = -165.43652414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1689285E+04 (-0.1555473E+04)
number of electron 136.0000017 magnetization 30.1095253
augmentation part -6.8894007 magnetization 19.9251538
Broyden mixing:
rms(total) = 0.76009E+01 rms(broyden)= 0.75152E+01
rms(prec ) = 0.77608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0488
0.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12406.37381029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.04473606
PAW double counting = 6220.58232076 -5662.09929552
entropy T*S EENTRO = 0.00161229
eigenvalues EBANDS = -2561.92894397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1854.72804077 eV
energy without entropy = -1854.72965306 energy(sigma->0) = -1854.72857820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1753954E+04 (-0.3840749E+03)
number of electron 135.9999997 magnetization 29.1955427
augmentation part -7.0878511 magnetization 17.0261576
Broyden mixing:
rms(total) = 0.32037E+01 rms(broyden)= 0.30716E+01
rms(prec ) = 0.31122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1451
0.2057 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12402.61385770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.98019475
PAW double counting = 6518.91634480 -5959.36180252
entropy T*S EENTRO = 0.01091713
eigenvalues EBANDS = -817.87984028
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.77362131 eV
energy without entropy = -100.78453844 energy(sigma->0) = -100.77726035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.1606872E+04 (-0.1475972E+04)
number of electron 135.9999994 magnetization 29.1189639
augmentation part -6.8930794 magnetization 26.5524288
Broyden mixing:
rms(total) = 0.72573E+01 rms(broyden)= 0.71627E+01
rms(prec ) = 0.74402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0996
0.1965 0.0893 0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12417.36749738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.37533189
PAW double counting = 7798.78409476 -7239.61086715
entropy T*S EENTRO = -0.01719868
eigenvalues EBANDS = -2403.19398613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1707.64597447 eV
energy without entropy = -1707.62877579 energy(sigma->0) = -1707.64024158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.1570400E+04 (-0.3555414E+03)
number of electron 135.9999994 magnetization 24.0835694
augmentation part -6.9639143 magnetization 21.1635878
Broyden mixing:
rms(total) = 0.19400E+01 rms(broyden)= 0.17204E+01
rms(prec ) = 0.17585E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3416
1.0293 0.2379 0.0750 0.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12417.03502483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.05165183
PAW double counting = 7881.33983215 -7322.09605780
entropy T*S EENTRO = -0.01347517
eigenvalues EBANDS = -837.52407294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.24563841 eV
energy without entropy = -137.23216325 energy(sigma->0) = -137.24114669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.8146047E+01 (-0.5265550E+01)
number of electron 135.9999989 magnetization 20.7839522
augmentation part -6.9921832 magnetization 17.9784592
Broyden mixing:
rms(total) = 0.13096E+01 rms(broyden)= 0.12980E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
1.5843 0.4952 0.2686 0.0747 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12476.86429762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.82778757
PAW double counting = 12203.23101817 -11650.72186228
entropy T*S EENTRO = -0.01460307
eigenvalues EBANDS = -781.32896539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.39168576 eV
energy without entropy = -145.37708269 energy(sigma->0) = -145.38681807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.7001322E+00 (-0.2520341E+01)
number of electron 135.9999995 magnetization 18.4331922
augmentation part -6.9713444 magnetization 15.8129661
Broyden mixing:
rms(total) = 0.10006E+01 rms(broyden)= 0.99961E+00
rms(prec ) = 0.10212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
1.8499 0.6968 0.6508 0.2528 0.0748 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12508.46173081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.78951458
PAW double counting = 13884.19809187 -13325.73805869
entropy T*S EENTRO = -0.01925963
eigenvalues EBANDS = -755.41615816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.09181800 eV
energy without entropy = -146.07255837 energy(sigma->0) = -146.08539812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3734939E+01 (-0.2717705E+00)
number of electron 135.9999994 magnetization 15.0006742
augmentation part -6.9513450 magnetization 12.8092389
Broyden mixing:
rms(total) = 0.87986E+00 rms(broyden)= 0.87982E+00
rms(prec ) = 0.89856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
1.9443 0.8371 0.8371 0.5448 0.2543 0.0748 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12523.69416232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.25187196
PAW double counting = 14001.45815840 -13443.72970375
entropy T*S EENTRO = -0.02229694
eigenvalues EBANDS = -741.72169281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.82675736 eV
energy without entropy = -149.80446042 energy(sigma->0) = -149.81932505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3191036E+01 (-0.6892664E+00)
number of electron 135.9999994 magnetization 9.6621868
augmentation part -6.9314164 magnetization 8.2587074
Broyden mixing:
rms(total) = 0.71675E+00 rms(broyden)= 0.71673E+00
rms(prec ) = 0.72942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
2.2644 1.5588 1.0427 0.6136 0.6136 0.2540 0.0748 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12541.42310086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.78815154
PAW double counting = 13773.05093569 -13215.81725648
entropy T*S EENTRO = -0.01703188
eigenvalues EBANDS = -725.15799994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.01779301 eV
energy without entropy = -153.00076112 energy(sigma->0) = -153.01211571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3773354E+01 (-0.2970059E+02)
number of electron 135.9999989 magnetization 9.6439552
augmentation part -6.9210865 magnetization 9.1256440
Broyden mixing:
rms(total) = 0.89931E+00 rms(broyden)= 0.89909E+00
rms(prec ) = 0.93857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
2.2322 1.4238 1.0421 0.6177 0.6177 0.2539 0.0748 0.0241 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12562.38029927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.49836301
PAW double counting = 13538.55039393 -12991.92798229
entropy T*S EENTRO = -0.00096218
eigenvalues EBANDS = -695.66874654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.79114736 eV
energy without entropy = -156.79018517 energy(sigma->0) = -156.79082663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.9745870E+01 (-0.3189631E+01)
number of electron 135.9999989 magnetization 9.6432509
augmentation part -6.9335488 magnetization 9.1435737
Broyden mixing:
rms(total) = 0.95991E+00 rms(broyden)= 0.95989E+00
rms(prec ) = 0.10106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.2280 1.4213 1.0466 0.6171 0.6171 0.2539 0.0748 0.0241 0.1288 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12562.51798605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.38880570
PAW double counting = 13536.12098437 -13000.85009224
entropy T*S EENTRO = 0.00215553
eigenvalues EBANDS = -694.03808576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.53701784 eV
energy without entropy = -166.53917337 energy(sigma->0) = -166.53773635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1264418E+01 (-0.4861365E-01)
number of electron 135.9999990 magnetization 9.4450888
augmentation part -6.9377715 magnetization 8.9452096
Broyden mixing:
rms(total) = 0.96333E+00 rms(broyden)= 0.96333E+00
rms(prec ) = 0.10156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
2.3787 1.3363 1.0830 0.6162 0.6162 0.2539 0.0748 0.0241 0.1252 0.0664
0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12562.51637965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.38378947
PAW double counting = 13536.13489107 -13002.17535141
entropy T*S EENTRO = 0.00269632
eigenvalues EBANDS = -693.99831473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.80143586 eV
energy without entropy = -167.80413218 energy(sigma->0) = -167.80233463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.1243238E+02 (-0.1053841E+01)
number of electron 135.9999989 magnetization 9.2195635
augmentation part -6.9333150 magnetization 8.6826735
Broyden mixing:
rms(total) = 0.92879E+00 rms(broyden)= 0.92878E+00
rms(prec ) = 0.97199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
2.3901 1.2374 1.2374 0.6107 0.6107 0.2540 0.3054 0.3054 0.0748 0.0241
0.0942 0.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12565.45321877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.07018725
PAW double counting = 13727.72151790 -13179.74244531
entropy T*S EENTRO = -0.00121813
eigenvalues EBANDS = -692.95832113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.36906067 eV
energy without entropy = -155.36784254 energy(sigma->0) = -155.36865463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.4144671E+00 (-0.5376681E+01)
number of electron 135.9999992 magnetization 5.9583348
augmentation part -6.9199996 magnetization 5.4426991
Broyden mixing:
rms(total) = 0.52971E+00 rms(broyden)= 0.52958E+00
rms(prec ) = 0.54096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
3.4033 1.7725 1.0951 0.6287 0.6287 0.5242 0.2540 0.3703 0.3703 0.0241
0.0748 0.0820 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12565.29698495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.50822423
PAW double counting = 13629.47536456 -13072.65447775
entropy T*S EENTRO = -0.00337033
eigenvalues EBANDS = -701.10171289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.95459358 eV
energy without entropy = -154.95122325 energy(sigma->0) = -154.95347014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.5454975E+01 (-0.4409224E+00)
number of electron 135.9999991 magnetization 3.0453449
augmentation part -6.8971400 magnetization 2.9673464
Broyden mixing:
rms(total) = 0.42642E+00 rms(broyden)= 0.42639E+00
rms(prec ) = 0.44081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
4.5237 2.1797 1.0729 1.0729 0.6684 0.5799 0.5799 0.2540 0.3487 0.3487
0.0241 0.0748 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12566.17820942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.51415359
PAW double counting = 12995.51737064 -12438.35450291
entropy T*S EENTRO = 0.00882349
eigenvalues EBANDS = -703.02370850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.40956828 eV
energy without entropy = -160.41839177 energy(sigma->0) = -160.41250944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.5897640E+01 (-0.5339781E+00)
number of electron 135.9999991 magnetization 1.7576990
augmentation part -6.8906388 magnetization 1.8023457
Broyden mixing:
rms(total) = 0.38188E+00 rms(broyden)= 0.38188E+00
rms(prec ) = 0.39535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
5.8185 2.4582 1.1830 1.1830 0.7189 0.7189 0.5731 0.5731 0.2540 0.3466
0.3466 0.0241 0.0748 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12551.87678859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.15886561
PAW double counting = 12007.94989489 -11451.13366803
entropy T*S EENTRO = 0.03318030
eigenvalues EBANDS = -719.25577303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.30720806 eV
energy without entropy = -166.34038835 energy(sigma->0) = -166.31826815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2626812E+01 (-0.4345823E+00)
number of electron 135.9999993 magnetization 1.3207419
augmentation part -6.8929090 magnetization 1.3125907
Broyden mixing:
rms(total) = 0.42681E+00 rms(broyden)= 0.42678E+00
rms(prec ) = 0.44944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
6.4996 2.4130 1.3966 1.3966 0.8282 0.8282 0.6047 0.6047 0.5728 0.2540
0.3477 0.3477 0.0241 0.0748 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12539.70801546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.35151054
PAW double counting = 11567.98898594 -11010.42275885
entropy T*S EENTRO = 0.02982671
eigenvalues EBANDS = -733.60536026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.93402046 eV
energy without entropy = -168.96384717 energy(sigma->0) = -168.94396270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7286741E+00 (-0.6679964E-01)
number of electron 135.9999993 magnetization 1.0323503
augmentation part -6.8915312 magnetization 1.0045593
Broyden mixing:
rms(total) = 0.43950E+00 rms(broyden)= 0.43950E+00
rms(prec ) = 0.46039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
6.9247 2.5803 1.5318 1.5318 0.9637 0.7667 0.7667 0.5993 0.5993 0.5534
0.2540 0.3477 0.3477 0.0241 0.0748 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12529.45032162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.91415580
PAW double counting = 11443.60095844 -10886.68889718
entropy T*S EENTRO = 0.02727497
eigenvalues EBANDS = -743.37236533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.66269453 eV
energy without entropy = -169.68996949 energy(sigma->0) = -169.67178618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6098181E+00 (-0.1154334E+01)
number of electron 135.9999992 magnetization 0.8297983
augmentation part -6.8983858 magnetization 0.7953882
Broyden mixing:
rms(total) = 0.49061E+00 rms(broyden)= 0.49045E+00
rms(prec ) = 0.50585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
7.0760 2.6368 1.4734 1.4734 0.9314 0.8314 0.8314 0.5888 0.5888 0.5438
0.3477 0.3477 0.2540 0.0748 0.0241 0.2903 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12514.63509334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.52218045
PAW double counting = 11267.30208089 -10711.44691917
entropy T*S EENTRO = 0.02647537
eigenvalues EBANDS = -755.91205176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.05287646 eV
energy without entropy = -169.07935183 energy(sigma->0) = -169.06170158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.7874376E+00 (-0.4930319E+00)
number of electron 135.9999993 magnetization 0.5073444
augmentation part -6.8964997 magnetization 0.4857496
Broyden mixing:
rms(total) = 0.48197E+00 rms(broyden)= 0.48193E+00
rms(prec ) = 0.50684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
7.4073 2.8474 1.6096 1.4295 1.4295 0.9102 0.9102 0.5961 0.5961 0.5810
0.5810 0.3477 0.3477 0.2540 0.3482 0.0748 0.0241 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12511.40916727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.73912388
PAW double counting = 11247.24848577 -10689.89719954
entropy T*S EENTRO = 0.02625855
eigenvalues EBANDS = -761.20437966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.84031403 eV
energy without entropy = -169.86657258 energy(sigma->0) = -169.84906688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.3314105E+01 (-0.4706717E+00)
number of electron 135.9999995 magnetization 0.4661281
augmentation part -6.8949079 magnetization 0.4550722
Broyden mixing:
rms(total) = 0.62316E+00 rms(broyden)= 0.62304E+00
rms(prec ) = 0.66116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
7.4781 2.2126 2.2126 1.4863 1.4863 0.8601 0.8601 0.3477 0.3477 0.5722
0.5722 0.5565 0.5175 0.5175 0.2540 0.0748 0.0241 0.3548 0.0819 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12499.57390280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.16147824
PAW double counting = 11194.77545057 -10637.16822994
entropy T*S EENTRO = 0.02594498
eigenvalues EBANDS = -776.18701525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.15441866 eV
energy without entropy = -173.18036364 energy(sigma->0) = -173.16306699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) :-0.1408403E+05 (-0.1287756E+05)
number of electron 136.0000002 magnetization 0.4630650
augmentation part -6.5183865 magnetization 1.8988725
Broyden mixing:
rms(total) = 0.14031E+02 rms(broyden)= 0.13917E+02
rms(prec ) = 0.14535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
7.4782 2.2132 2.2132 1.4864 1.4864 0.8602 0.8602 0.3477 0.3477 0.5722
0.5722 0.5564 0.5167 0.5167 0.2540 0.3547 0.0748 0.0241 0.0819 0.0346
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12498.75971912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19901558
PAW double counting = 11307.08845864 -10716.54121967
entropy T*S EENTRO = -0.00109241
eigenvalues EBANDS = -14893.90432036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14257.18209648 eV
energy without entropy = -14257.18100408 energy(sigma->0) = -14257.18173235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.1261744E+05 (-0.3005436E+03)
number of electron 135.9999956 magnetization 0.4765450
augmentation part -6.7635219 magnetization -0.0146038
Broyden mixing:
rms(total) = 0.12216E+02 rms(broyden)= 0.12180E+02
rms(prec ) = 0.12883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
7.4910 2.1103 1.8456 1.8456 1.4743 0.8634 0.8634 0.3477 0.3477 0.5730
0.5730 0.5590 0.5066 0.5066 0.2540 0.3505 0.0748 0.0241 0.0819 0.0346
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12499.47813737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.44130131
PAW double counting = 11276.15199275 -10710.52343754
entropy T*S EENTRO = -0.01349627
eigenvalues EBANDS = -2254.57638979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1639.74595753 eV
energy without entropy = -1639.73246126 energy(sigma->0) = -1639.74145877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1480077E+04 (-0.1416956E+04)
number of electron 135.9999995 magnetization 0.8585043
augmentation part -6.8794377 magnetization 0.8614054
Broyden mixing:
rms(total) = 0.22544E+01 rms(broyden)= 0.72200E+00
rms(prec ) = 0.75403E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
7.4962 2.2429 1.8393 1.8393 1.4127 0.8602 0.8602 0.3477 0.3477 0.5736
0.5736 0.5596 0.5066 0.5066 0.2540 0.3580 0.0748 0.0241 0.0819 0.0346
0.0131 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12500.68325444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.06711812
PAW double counting = 11248.63845409 -10691.31298140
entropy T*S EENTRO = 0.02062363
eigenvalues EBANDS = -768.39989289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.66935711 eV
energy without entropy = -159.68998074 energy(sigma->0) = -159.67623165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1013513E+02 (-0.3384274E+01)
number of electron 135.9999994 magnetization 0.4218119
augmentation part -6.9081020 magnetization 0.4012684
Broyden mixing:
rms(total) = 0.66917E+00 rms(broyden)= 0.51649E+00
rms(prec ) = 0.54260E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
7.5045 2.3229 1.7548 1.7548 1.4936 0.8649 0.8649 0.3477 0.3477 0.5737
0.5737 0.5576 0.4886 0.4886 0.2540 0.3873 0.1634 0.1634 0.0748 0.0241
0.0819 0.0346 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12494.28437043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91752307
PAW double counting = 11646.76585413 -11088.34509228
entropy T*S EENTRO = 0.02475210
eigenvalues EBANDS = -779.18292120
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.80448874 eV
energy without entropy = -169.82924084 energy(sigma->0) = -169.81273944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1553479E+01 (-0.5526918E+00)
number of electron 135.9999994 magnetization 0.3849489
augmentation part -6.9008357 magnetization 0.3764915
Broyden mixing:
rms(total) = 0.54959E+00 rms(broyden)= 0.54233E+00
rms(prec ) = 0.56865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
7.5297 2.3357 1.8915 1.8915 1.3053 0.8301 0.8301 0.5672 0.5672 0.5608
0.5608 0.5814 0.5814 0.5481 0.3477 0.3477 0.2540 0.3093 0.3093 0.0748
0.0241 0.0819 0.0346 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12492.90950878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60242342
PAW double counting = 11507.27366019 -10949.23898309
entropy T*S EENTRO = 0.02548062
eigenvalues EBANDS = -781.04100486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.35796734 eV
energy without entropy = -171.38344796 energy(sigma->0) = -171.36646088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.2556396E+01 (-0.7419491E+00)
number of electron 135.9999992 magnetization 0.3098143
augmentation part -6.9087835 magnetization 0.3002165
Broyden mixing:
rms(total) = 0.43594E+00 rms(broyden)= 0.43572E+00
rms(prec ) = 0.44928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
7.6051 2.2169 2.0712 2.0712 1.2747 0.7893 0.7893 0.7300 0.7300 0.7530
0.7530 0.3477 0.3477 0.5285 0.5285 0.5095 0.5095 0.2540 0.3077 0.3077
0.0748 0.0241 0.0819 0.0346 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12496.61771203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.44737915
PAW double counting = 11570.96623098 -11013.56912910
entropy T*S EENTRO = 0.02577330
eigenvalues EBANDS = -774.29416698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.80157098 eV
energy without entropy = -168.82734427 energy(sigma->0) = -168.81016208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.8663545E+01 (-0.4611309E+01)
number of electron 136.0000000 magnetization 0.3134380
augmentation part -6.8859746 magnetization 0.2777696
Broyden mixing:
rms(total) = 0.11002E+01 rms(broyden)= 0.10980E+01
rms(prec ) = 0.11279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
7.5957 2.2951 2.0606 2.0606 1.2382 0.8112 0.8112 0.7112 0.7112 0.7670
0.7670 0.3477 0.3477 0.5448 0.5448 0.5087 0.5087 0.2540 0.3137 0.3137
0.0748 0.0241 0.0819 0.0346 0.0284 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12495.11149368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49674979
PAW double counting = 11606.39118689 -11049.00951313
entropy T*S EENTRO = 0.02580059
eigenvalues EBANDS = -784.39915920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.46511631 eV
energy without entropy = -177.49091690 energy(sigma->0) = -177.47371651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.9809439E+01 (-0.1014093E+02)
number of electron 135.9999991 magnetization 0.3062616
augmentation part -6.9154561 magnetization 0.2966425
Broyden mixing:
rms(total) = 0.45104E+00 rms(broyden)= 0.44721E+00
rms(prec ) = 0.45866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
7.5776 2.3111 2.1001 2.1001 1.2558 0.8560 0.8560 0.8094 0.8094 0.6767
0.6767 0.3477 0.3477 0.5497 0.5497 0.5027 0.4716 0.4716 0.2540 0.3238
0.3238 0.0748 0.0241 0.0819 0.0346 0.0377 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12494.95651137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49845383
PAW double counting = 11589.40971429 -11032.55458810
entropy T*S EENTRO = 0.02578070
eigenvalues EBANDS = -774.21643138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.65567768 eV
energy without entropy = -167.68145838 energy(sigma->0) = -167.66427124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.2889460E+01 (-0.1020635E+01)
number of electron 135.9999994 magnetization 0.2928684
augmentation part -6.9072830 magnetization 0.2846531
Broyden mixing:
rms(total) = 0.47239E+00 rms(broyden)= 0.47226E+00
rms(prec ) = 0.49394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
7.5863 2.3476 2.2678 2.2678 0.8382 0.8382 0.9128 0.9128 1.0301 0.9809
0.9809 0.3477 0.3477 0.5570 0.5570 0.5542 0.5542 0.2540 0.3938 0.3938
0.3151 0.3151 0.0748 0.0241 0.0819 0.0346 0.0375 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12493.59843551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.56153431
PAW double counting = 11568.54017179 -11010.18025841
entropy T*S EENTRO = 0.02575477
eigenvalues EBANDS = -779.90564800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.54513766 eV
energy without entropy = -170.57089243 energy(sigma->0) = -170.55372259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.2639611E+04 (-0.2471415E+04)
number of electron 136.0000280 magnetization 0.2735807
augmentation part -6.6897617 magnetization 3.7440916
Broyden mixing:
rms(total) = 0.11196E+02 rms(broyden)= 0.11055E+02
rms(prec ) = 0.11764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
7.5870 2.3445 2.2631 2.2631 0.8374 0.8374 0.9178 0.9178 1.0360 0.9773
0.9773 0.3477 0.3477 0.5573 0.5573 0.5541 0.5541 0.2540 0.3941 0.3941
0.3152 0.3152 0.0748 0.0241 0.0819 0.0346 0.0375 0.0006 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12493.55778736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.65757793
PAW double counting = 11624.53697614 -11048.15569286
entropy T*S EENTRO = -0.02379408
eigenvalues EBANDS = -3437.43261461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2810.15567869 eV
energy without entropy = -2810.13188461 energy(sigma->0) = -2810.14774733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.2647225E+04 (-0.1020998E+04)
number of electron 136.0000009 magnetization 0.3410828
augmentation part -6.8508531 magnetization 0.3584863
Broyden mixing:
rms(total) = 0.15843E+01 rms(broyden)= 0.70396E+00
rms(prec ) = 0.72310E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
7.5841 2.3281 2.2625 2.2625 0.8338 0.8338 0.9195 0.9195 1.0388 0.9840
0.9840 0.3477 0.3477 0.5577 0.5577 0.5555 0.5555 0.2540 0.3930 0.3930
0.3152 0.3152 0.0748 0.0819 0.0241 0.0346 0.0375 0.0097 0.0097 0.0012
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12493.88084057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.87423052
PAW double counting = 11592.17274273 -11033.65145768
entropy T*S EENTRO = 0.02480006
eigenvalues EBANDS = -775.85652088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.93069485 eV
energy without entropy = -162.95549491 energy(sigma->0) = -162.93896154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.2788968E+01 (-0.5692287E+01)
number of electron 135.9999988 magnetization 0.2279787
augmentation part -6.9287812 magnetization 0.2470644
Broyden mixing:
rms(total) = 0.64722E+00 rms(broyden)= 0.58572E+00
rms(prec ) = 0.60652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
7.5681 2.2892 2.1032 2.1032 1.2149 1.0516 1.0516 0.9884 0.9884 0.7677
0.7677 0.5582 0.5582 0.5492 0.5492 0.3477 0.3477 0.4213 0.4213 0.2540
0.3192 0.3192 0.2396 0.2396 0.0748 0.0819 0.0241 0.0346 0.0375 0.0114
0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12490.64601104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.72075507
PAW double counting = 11928.70237605 -11373.54282856
entropy T*S EENTRO = 0.03182726
eigenvalues EBANDS = -774.67908344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.71966279 eV
energy without entropy = -165.75149005 energy(sigma->0) = -165.73027187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.5682574E+01 (-0.3428728E+01)
number of electron 135.9999995 magnetization 0.1871222
augmentation part -6.9186317 magnetization 0.1841482
Broyden mixing:
rms(total) = 0.47926E+00 rms(broyden)= 0.47469E+00
rms(prec ) = 0.49398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
7.5728 2.2878 2.0608 2.0608 1.2479 1.0978 1.0978 0.9853 0.9853 0.7478
0.7478 0.5587 0.5587 0.5458 0.5458 0.3477 0.3477 0.4149 0.4149 0.2540
0.3184 0.3184 0.2783 0.2783 0.0748 0.0819 0.0956 0.0241 0.0114 0.0012
0.0012 0.0346 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9021.04702431
-Hartree energ DENC = -12489.04798747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.06145181
PAW double counting = 11960.52184185 -11402.27685835
entropy T*S EENTRO = 0.02542345
eigenvalues EBANDS = -784.69801687
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.40223721 eV
energy without entropy = -171.42766066 energy(sigma->0) = -171.41071169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
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| 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 ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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