vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 10:01:31
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 0.077 0.664 0.857- 6 0.20
2 0.303 0.469 0.879- 16 1.45 15 2.50
3 0.177 0.118 0.168- 33 1.25 12 1.83 5 1.95 24 2.24
4 0.391 0.969 0.534- 27 2.33
5 0.265 0.058 0.296- 24 1.35 3 1.95
6 0.067 0.665 0.840- 1 0.20
7 0.840 0.178 0.685- 21 1.93 20 2.41 26 2.50
8 0.891 0.499 0.511-
9 0.869 0.406 0.004-
10 0.708 0.915 0.295- 18 1.07 27 1.70
11 0.066 0.867 0.254- 23 2.38 18 2.51
12 0.296 0.169 0.054- 33 1.53 13 1.68 3 1.83
13 0.139 0.192 0.954- 22 1.38 12 1.68
14 0.398 0.324 0.913- 15 1.98
15 0.539 0.389 0.814- 14 1.98 2 2.50
16 0.213 0.456 0.995- 2 1.45
17 0.167 0.956 0.729- 26 2.57
18 0.756 0.899 0.207- 10 1.07 11 2.51
19 0.212 0.549 0.250-
20 0.956 0.176 0.478- 7 2.41
21 0.940 0.255 0.770- 7 1.93 22 2.15
22 0.180 0.211 0.835- 13 1.38 21 2.15
23 0.229 0.933 0.110- 24 2.26 11 2.38
24 0.149 0.014 0.248- 5 1.35 3 2.24 23 2.26
25 0.759 0.609 0.713-
26 0.977 0.063 0.715- 7 2.50 17 2.57
27 0.651 0.959 0.424- 10 1.70 4 2.33
28 0.251 0.245 0.554-
29 0.708 0.755 0.490-
30 0.382 0.683 0.170-
31 0.322 0.720 0.688-
32 0.253 0.562 0.624-
33 0.221 0.179 0.184- 3 1.25 12 1.53
34 0.574 0.053 0.638-
35 0.543 0.792 0.583-
-----------------------------------------------------------------------------
| |
| 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)
0.076565260 0.663772390 0.856714910
0.302606020 0.468560810 0.879466400
0.177287610 0.118331230 0.168049800
0.390674300 0.968805230 0.533839000
0.264747970 0.057746190 0.295860340
0.066801350 0.664666210 0.840089020
0.840471290 0.177815110 0.684699040
0.890609010 0.499344700 0.511167980
0.868512980 0.405653500 0.004011240
0.708409290 0.915222670 0.294622950
0.066487300 0.867277800 0.253971910
0.296134540 0.169078410 0.053926770
0.139037910 0.191837300 0.953739070
0.398255170 0.324470500 0.913168790
0.538768030 0.388524150 0.813721270
0.212685340 0.455549010 0.995113180
0.166909560 0.955905010 0.729471830
0.756400710 0.898575620 0.206914320
0.212123290 0.549351810 0.250393540
0.956435970 0.176393580 0.478320730
0.940112230 0.255159470 0.769650920
0.180034150 0.211085140 0.834543250
0.229416360 0.933055140 0.109905400
0.148611020 0.013628330 0.247514230
0.759231320 0.608709860 0.713439950
0.976744050 0.063241170 0.714874950
0.650536480 0.958660530 0.423670700
0.250923330 0.244887090 0.553645450
0.707806680 0.754901180 0.490496860
0.381973060 0.683105720 0.170161860
0.322399580 0.720276710 0.688004940
0.253133980 0.562463670 0.623731930
0.220980290 0.178793510 0.183735540
0.574039800 0.052567890 0.638418340
0.543129650 0.792282710 0.582512010
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)
0.07656526 0.66377239 0.85671491
0.30260602 0.46856081 0.87946640
0.17728761 0.11833123 0.16804980
0.39067430 0.96880523 0.53383900
0.26474797 0.05774619 0.29586034
0.06680135 0.66466621 0.84008902
0.84047129 0.17781511 0.68469904
0.89060901 0.49934470 0.51116798
0.86851298 0.40565350 0.00401124
0.70840929 0.91522267 0.29462295
0.06648730 0.86727780 0.25397191
0.29613454 0.16907841 0.05392677
0.13903791 0.19183730 0.95373907
0.39825517 0.32447050 0.91316879
0.53876803 0.38852415 0.81372127
0.21268534 0.45554901 0.99511318
0.16690956 0.95590501 0.72947183
0.75640071 0.89857562 0.20691432
0.21212329 0.54935181 0.25039354
0.95643597 0.17639358 0.47832073
0.94011223 0.25515947 0.76965092
0.18003415 0.21108514 0.83454325
0.22941636 0.93305514 0.10990540
0.14861102 0.01362833 0.24751423
0.75923132 0.60870986 0.71343995
0.97674405 0.06324117 0.71487495
0.65053648 0.95866053 0.42367070
0.25092333 0.24488709 0.55364545
0.70780668 0.75490118 0.49049686
0.38197306 0.68310572 0.17016186
0.32239958 0.72027671 0.68800494
0.25313398 0.56246367 0.62373193
0.22098029 0.17879351 0.18373554
0.57403980 0.05256789 0.63841834
0.54312965 0.79228271 0.58251201
position of ions in cartesian coordinates (Angst):
0.58672724 13.05182288 9.28444223
2.31890019 9.21335806 9.53100604
1.35857268 2.32675881 1.82119938
2.99377623 19.04971412 5.78535204
2.02879017 1.13546911 3.20631543
0.51190543 13.06939815 9.10426313
6.44061554 3.49639629 7.42026152
6.82482590 9.81866477 5.53966030
6.65550182 7.97640534 0.04347085
5.42861123 17.99611488 3.19290551
0.50949883 17.05337011 2.75235962
2.26930859 3.32460568 0.58441843
1.06546141 3.77211601 10.33591827
3.05186919 6.38009589 9.89624760
4.12863329 7.63958921 8.81850897
1.62982903 8.95750574 10.78430026
1.27904465 18.79605580 7.90547588
5.79637428 17.66878227 2.24238428
1.62552198 10.80195958 2.71357990
7.32926448 3.46844460 5.18368611
7.20417403 5.01722617 8.34090713
1.37961969 4.15058822 9.04416218
1.75804051 18.34675652 1.19107340
1.13882111 0.26797522 2.68237606
5.81806553 11.96912285 7.73173423
7.48488733 1.24351745 7.74728570
4.98512610 18.85023787 4.59142953
1.92285057 4.81523934 5.99999969
5.42399337 14.84369739 5.31564200
2.92709776 13.43197608 1.84408832
2.47058022 14.16287298 7.45608842
1.93979100 11.05977939 6.75954510
1.69339406 3.51563467 1.99118982
4.39892439 1.03364768 6.91870554
4.16205682 15.57873416 6.31283411
--------------------------------------------------------------------------------------------------------
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 186668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. 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 1356
Maximum index for augmentation-charges 1051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1690828E+04 (-0.3849757E+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 = 25.55325315
-Hartree energ DENC = -2193.32267962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66845177
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00031412
eigenvalues EBANDS = -189.99011188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1690.82808607 eV
energy without entropy = 1690.82840018 energy(sigma->0) = 1690.82819077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6591274E+03 (-0.6327969E+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 = 25.55325315
-Hartree energ DENC = -2193.32267962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66845177
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01457582
eigenvalues EBANDS = -849.10321539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1031.70072086 eV
energy without entropy = 1031.71529668 energy(sigma->0) = 1031.70557947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1623766E+03 (-0.1559041E+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 = 25.55325315
-Hartree energ DENC = -2193.32267962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66845177
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00354123
eigenvalues EBANDS = -1011.49080811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 869.32416273 eV
energy without entropy = 869.32770396 energy(sigma->0) = 869.32534314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2729511E+02 (-0.2694433E+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 = 25.55325315
-Hartree energ DENC = -2193.32267962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66845177
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00424586
eigenvalues EBANDS = -1038.78521236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.02905385 eV
energy without entropy = 842.03329970 energy(sigma->0) = 842.03046913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9490549E+00 (-0.9443246E+00)
number of electron 136.0000033 magnetization 0.0906683
augmentation part -8.1202619 magnetization 0.0944962
Broyden mixing:
rms(total) = 0.12506E+03 rms(broyden)= 0.12506E+03
rms(prec ) = 0.12513E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2193.32267962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.66845177
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00751233
eigenvalues EBANDS = -1039.73100080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.07999894 eV
energy without entropy = 841.08751126 energy(sigma->0) = 841.08250305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1938523E+02 (-0.1474072E+03)
number of electron 136.0000033 magnetization 0.0700861
augmentation part -7.5976639 magnetization 0.1751871
Broyden mixing:
rms(total) = 0.48473E+02 rms(broyden)= 0.48473E+02
rms(prec ) = 0.48605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2483.12503086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.20686273
PAW double counting = 1948283.27795664 -1947727.29481070
entropy T*S EENTRO = 0.03498423
eigenvalues EBANDS = -735.86204820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.46522923 eV
energy without entropy = 860.43024500 energy(sigma->0) = 860.45356782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8352893E+02 (-0.1848697E+02)
number of electron 136.0000033 magnetization 0.0698317
augmentation part -7.7172996 magnetization 0.0222444
Broyden mixing:
rms(total) = 0.17203E+02 rms(broyden)= 0.17203E+02
rms(prec ) = 0.17362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3721
0.7224 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2404.14693914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.02771482
PAW double counting = 1019230.91144005 -1018675.46724777
entropy T*S EENTRO = 0.00322063
eigenvalues EBANDS = -729.91964316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.99415662 eV
energy without entropy = 943.99093599 energy(sigma->0) = 943.99308308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1960265E+01 (-0.4918538E+01)
number of electron 136.0000034 magnetization 0.0753765
augmentation part -7.8018711 magnetization 0.2092073
Broyden mixing:
rms(total) = 0.34943E+02 rms(broyden)= 0.34943E+02
rms(prec ) = 0.35008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
0.7170 0.0729 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2401.98499476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.01329773
PAW double counting = 1018911.22645262 -1018355.80881596
entropy T*S EENTRO = 0.04215784
eigenvalues EBANDS = -734.06865083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.03389201 eV
energy without entropy = 941.99173417 energy(sigma->0) = 942.01983940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) : 0.1429615E+01 (-0.1237524E+01)
number of electron 136.0000034 magnetization 0.0844449
augmentation part -7.7631699 magnetization 0.1797424
Broyden mixing:
rms(total) = 0.37555E+02 rms(broyden)= 0.37555E+02
rms(prec ) = 0.37600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
0.7223 0.1651 0.1651 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2399.20657237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.06386077
PAW double counting = 970411.59549633 -969856.15501169
entropy T*S EENTRO = 0.01321562
eigenvalues EBANDS = -735.36080073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.46350723 eV
energy without entropy = 943.45029161 energy(sigma->0) = 943.45910202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.4298552E+01 (-0.1827623E+01)
number of electron 136.0000034 magnetization 0.0590187
augmentation part -7.8471251 magnetization 0.0393392
Broyden mixing:
rms(total) = 0.35924E+02 rms(broyden)= 0.35924E+02
rms(prec ) = 0.35988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
0.7350 0.2274 0.2274 0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2407.16210934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.75969242
PAW double counting = 950919.09577101 -950363.57819937
entropy T*S EENTRO = 0.03045724
eigenvalues EBANDS = -732.10231270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.16495527 eV
energy without entropy = 939.13449803 energy(sigma->0) = 939.15480286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1860358E+01 (-0.7738331E+00)
number of electron 136.0000035 magnetization 0.0570209
augmentation part -7.8833196 magnetization 0.1273551
Broyden mixing:
rms(total) = 0.24740E+02 rms(broyden)= 0.24740E+02
rms(prec ) = 0.24837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2727
0.7362 0.2260 0.2260 0.1659 0.1659 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2406.29363462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.62637634
PAW double counting = 1057832.74977428 -1057277.32970230
entropy T*S EENTRO = 0.04038508
eigenvalues EBANDS = -734.87688993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.30459701 eV
energy without entropy = 937.26421193 energy(sigma->0) = 937.29113532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1044492E+00 (-0.8593960E-01)
number of electron 136.0000035 magnetization 0.0549361
augmentation part -7.8867936 magnetization 0.1397967
Broyden mixing:
rms(total) = 0.22217E+02 rms(broyden)= 0.22217E+02
rms(prec ) = 0.22324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2919
0.7285 0.2114 0.2114 0.2261 0.2261 0.2198 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2406.39139057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.61934660
PAW double counting = 1061984.72084318 -1061429.30812833
entropy T*S EENTRO = 0.03881663
eigenvalues EBANDS = -734.67278891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.40904624 eV
energy without entropy = 937.37022961 energy(sigma->0) = 937.39610736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1707988E+00 (-0.4658628E-01)
number of electron 136.0000035 magnetization 0.1078853
augmentation part -7.8889219 magnetization 0.1624567
Broyden mixing:
rms(total) = 0.21624E+02 rms(broyden)= 0.21624E+02
rms(prec ) = 0.21737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
0.7285 0.6554 0.6554 0.2579 0.2579 0.2760 0.2760 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2408.93064513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.51032848
PAW double counting = 1010029.31022557 -1009473.93230951
entropy T*S EENTRO = 0.03356419
eigenvalues EBANDS = -732.37330005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.23824743 eV
energy without entropy = 937.20468324 energy(sigma->0) = 937.22705937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5154144E+01 (-0.2140637E+00)
number of electron 136.0000035 magnetization 0.2306398
augmentation part -7.8841049 magnetization 0.0930351
Broyden mixing:
rms(total) = 0.30621E+02 rms(broyden)= 0.30621E+02
rms(prec ) = 0.30684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
0.9595 0.9595 0.7117 0.2653 0.2653 0.3238 0.3238 0.2330 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2411.73478487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.26111740
PAW double counting = 666888.00137323 -666332.61539617
entropy T*S EENTRO = 0.04868698
eigenvalues EBANDS = -724.68741137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.39239124 eV
energy without entropy = 942.34370427 energy(sigma->0) = 942.37616225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.8679955E+01 (-0.1827394E+01)
number of electron 136.0000033 magnetization 0.3655073
augmentation part -7.8489896 magnetization -0.7114938
Broyden mixing:
rms(total) = 0.52451E+02 rms(broyden)= 0.52451E+02
rms(prec ) = 0.52462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
1.2369 1.2369 0.2670 0.2670 0.6786 0.5106 0.5106 0.2878 0.2878 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2422.10224262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.50952989
PAW double counting = 141490.76393060 -140935.57474613
entropy T*S EENTRO = -0.01611570
eigenvalues EBANDS = -707.12999097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.07234613 eV
energy without entropy = 951.08846183 energy(sigma->0) = 951.07771803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1425627E+01 (-0.1778165E+01)
number of electron 136.0000033 magnetization 0.3959328
augmentation part -7.8807797 magnetization -1.4089561
Broyden mixing:
rms(total) = 0.67782E+02 rms(broyden)= 0.67782E+02
rms(prec ) = 0.67788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5171
1.2362 1.2362 0.2667 0.2667 0.6782 0.5048 0.5048 0.2878 0.2878 0.2651
0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2414.02143607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.17256269
PAW double counting = 57137.49312365 -56582.32690704
entropy T*S EENTRO = 0.03878449
eigenvalues EBANDS = -715.15406992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.49797326 eV
energy without entropy = 952.45918877 energy(sigma->0) = 952.48504510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7983617E-01 (-0.2189710E+00)
number of electron 136.0000033 magnetization 0.3989835
augmentation part -7.8784319 magnetization -1.5656342
Broyden mixing:
rms(total) = 0.67344E+02 rms(broyden)= 0.67344E+02
rms(prec ) = 0.67349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
1.2432 1.2432 0.6828 0.5017 0.5017 0.2667 0.2667 0.2875 0.2875 0.2618
0.2216 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2412.49177619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.35732001
PAW double counting = 68530.77550926 -67975.58759947
entropy T*S EENTRO = 0.03269637
eigenvalues EBANDS = -716.43474137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.57780943 eV
energy without entropy = 952.54511306 energy(sigma->0) = 952.56691064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1184101E+00 (-0.3779563E-01)
number of electron 136.0000033 magnetization 0.3991347
augmentation part -7.8726688 magnetization -1.6858521
Broyden mixing:
rms(total) = 0.67250E+02 rms(broyden)= 0.67250E+02
rms(prec ) = 0.67255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4627
1.2466 1.2466 0.6782 0.5015 0.5015 0.2668 0.2668 0.2871 0.2871 0.2627
0.2347 0.1179 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2411.93981663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40119833
PAW double counting = 69295.93645244 -68740.74929136
entropy T*S EENTRO = 0.03196277
eigenvalues EBANDS = -717.05975036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.45939938 eV
energy without entropy = 952.42743660 energy(sigma->0) = 952.44874512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1291569E-01 (-0.5899875E-02)
number of electron 136.0000033 magnetization 0.4509413
augmentation part -7.8711635 magnetization -1.6512896
Broyden mixing:
rms(total) = 0.67531E+02 rms(broyden)= 0.67531E+02
rms(prec ) = 0.67537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4479
1.2436 1.2436 0.6717 0.4969 0.4969 0.2672 0.2672 0.2868 0.2868 0.2648
0.2045 0.2045 0.1683 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2411.93358025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40140459
PAW double counting = 69258.93510983 -68703.74725947
entropy T*S EENTRO = 0.03232148
eigenvalues EBANDS = -717.07974415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44648369 eV
energy without entropy = 952.41416221 energy(sigma->0) = 952.43570986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2417857E-01 (-0.5747223E-01)
number of electron 136.0000033 magnetization 0.4788409
augmentation part -7.8628021 magnetization -1.9276418
Broyden mixing:
rms(total) = 0.68017E+02 rms(broyden)= 0.68017E+02
rms(prec ) = 0.68023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
1.2375 1.2375 0.6712 0.5011 0.5011 0.2673 0.2673 0.3616 0.3616 0.2875
0.2875 0.2670 0.1912 0.1912 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2410.78310212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36318199
PAW double counting = 69077.03169946 -68521.86332423
entropy T*S EENTRO = 0.04576810
eigenvalues EBANDS = -718.28659494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.42230512 eV
energy without entropy = 952.37653702 energy(sigma->0) = 952.40704909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9632307E-01 (-0.1702606E-01)
number of electron 136.0000033 magnetization 0.4643014
augmentation part -7.8607469 magnetization -1.9939834
Broyden mixing:
rms(total) = 0.68617E+02 rms(broyden)= 0.68617E+02
rms(prec ) = 0.68623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
1.2125 1.2125 0.6593 0.4931 0.4931 0.2672 0.2672 0.3400 0.3699 0.3699
0.2881 0.2881 0.2695 0.2194 0.2194 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2410.04380180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.32952707
PAW double counting = 71056.38056548 -70501.22146104
entropy T*S EENTRO = 0.05395557
eigenvalues EBANDS = -719.15478992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.32598205 eV
energy without entropy = 952.27202648 energy(sigma->0) = 952.30799686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2755959E-01 (-0.8072530E-02)
number of electron 136.0000033 magnetization 0.4524547
augmentation part -7.8567251 magnetization -1.9830810
Broyden mixing:
rms(total) = 0.67851E+02 rms(broyden)= 0.67851E+02
rms(prec ) = 0.67858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
1.2132 1.2132 0.6561 0.4878 0.4878 0.2673 0.2673 0.4704 0.4704 0.3425
0.3425 0.2881 0.2881 0.2720 0.2178 0.2178 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2409.21622926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.55742311
PAW double counting = 80328.82475850 -79773.66349148
entropy T*S EENTRO = 0.05837043
eigenvalues EBANDS = -719.78860347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.29842246 eV
energy without entropy = 952.24005203 energy(sigma->0) = 952.27896565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5652949E+00 (-0.5330297E-01)
number of electron 136.0000033 magnetization 0.4673956
augmentation part -7.8602853 magnetization -1.7789997
Broyden mixing:
rms(total) = 0.68721E+02 rms(broyden)= 0.68721E+02
rms(prec ) = 0.68726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
1.2163 1.2163 0.6562 0.4439 0.4439 0.2673 0.2673 0.4658 0.4658 0.2949
0.3313 0.3313 0.2141 0.2141 0.2878 0.2878 0.2736 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2412.54017536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.15681571
PAW double counting = 63572.39627781 -63017.21111905
entropy T*S EENTRO = 0.05457889
eigenvalues EBANDS = -716.32007009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.86371733 eV
energy without entropy = 952.80913844 energy(sigma->0) = 952.84552437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7237753E-01 (-0.9576518E-02)
number of electron 136.0000033 magnetization 0.4941369
augmentation part -7.8643643 magnetization -1.7864376
Broyden mixing:
rms(total) = 0.68318E+02 rms(broyden)= 0.68318E+02
rms(prec ) = 0.68323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4944
1.2154 1.2154 0.7932 0.6736 0.6736 0.2673 0.2673 0.6480 0.4663 0.4663
0.4746 0.4746 0.2163 0.2163 0.2960 0.2960 0.2552 0.2552 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2412.31589092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.17972361
PAW double counting = 63459.07710206 -62903.90948161
entropy T*S EENTRO = 0.05348752
eigenvalues EBANDS = -716.57519447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.79133980 eV
energy without entropy = 952.73785228 energy(sigma->0) = 952.77351062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1056386E+00 (-0.7371221E-01)
number of electron 136.0000033 magnetization 0.5219644
augmentation part -7.8477022 magnetization -2.0042814
Broyden mixing:
rms(total) = 0.68415E+02 rms(broyden)= 0.68415E+02
rms(prec ) = 0.68419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
1.2318 1.2318 0.9250 0.8282 0.8282 0.2673 0.2673 0.6545 0.5038 0.5038
0.4850 0.4850 0.2165 0.2165 0.2876 0.2876 0.2744 0.2777 0.2777 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2411.59955797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.55799601
PAW double counting = 66290.97960352 -65735.90216785
entropy T*S EENTRO = 0.05580461
eigenvalues EBANDS = -716.93102589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.68570124 eV
energy without entropy = 952.62989664 energy(sigma->0) = 952.66709971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1797756E+00 (-0.3355717E-01)
number of electron 136.0000033 magnetization 0.4842255
augmentation part -7.8353871 magnetization -2.0917309
Broyden mixing:
rms(total) = 0.70829E+02 rms(broyden)= 0.70829E+02
rms(prec ) = 0.70834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5358
1.2433 1.2433 0.9151 0.9651 0.9651 0.2673 0.2673 0.5467 0.5467 0.6474
0.4455 0.4455 0.4703 0.4703 0.2165 0.2165 0.3076 0.3076 0.2753 0.2753
0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2413.09171441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.33504980
PAW double counting = 54145.64403050 -53590.61186818
entropy T*S EENTRO = 0.05167721
eigenvalues EBANDS = -715.79219054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.50592563 eV
energy without entropy = 952.45424842 energy(sigma->0) = 952.48869989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5229325E+00 (-0.5842109E-01)
number of electron 136.0000033 magnetization 0.5049148
augmentation part -7.8446197 magnetization -1.6323141
Broyden mixing:
rms(total) = 0.71506E+02 rms(broyden)= 0.71506E+02
rms(prec ) = 0.71509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5232
1.2408 1.2408 0.9059 0.9063 0.9063 0.6475 0.5514 0.5514 0.2673 0.2673
0.3589 0.4833 0.4833 0.4405 0.4405 0.2165 0.2165 0.3098 0.3098 0.2765
0.2765 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2416.49534164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.95211242
PAW double counting = 45435.43015514 -44880.37869973
entropy T*S EENTRO = 0.03428082
eigenvalues EBANDS = -712.25046487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.02885814 eV
energy without entropy = 952.99457732 energy(sigma->0) = 953.01743120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1508950E-01 (-0.3713669E-01)
number of electron 136.0000033 magnetization 0.5376186
augmentation part -7.8501725 magnetization -1.6833243
Broyden mixing:
rms(total) = 0.70721E+02 rms(broyden)= 0.70721E+02
rms(prec ) = 0.70723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
1.2379 1.2379 0.9105 0.9207 0.9207 0.6484 0.5572 0.5572 0.4259 0.2673
0.2673 0.4846 0.4846 0.4390 0.4390 0.2165 0.2165 0.3092 0.3092 0.2761
0.2761 0.2142 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2416.39442875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.10181996
PAW double counting = 48040.02713937 -47485.00208888
entropy T*S EENTRO = 0.03161411
eigenvalues EBANDS = -712.15750909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.04394764 eV
energy without entropy = 953.01233353 energy(sigma->0) = 953.03340960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7141006E-01 (-0.1781372E-01)
number of electron 136.0000033 magnetization 0.5391514
augmentation part -7.8466452 magnetization -1.7810445
Broyden mixing:
rms(total) = 0.70003E+02 rms(broyden)= 0.70003E+02
rms(prec ) = 0.70006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
1.2640 1.2640 0.8229 0.8229 0.7375 0.8010 0.8010 0.2673 0.2673 0.5770
0.5770 0.6437 0.4695 0.4695 0.4818 0.4818 0.2165 0.2165 0.3127 0.3127
0.3140 0.2778 0.2778 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2416.35738284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.10334778
PAW double counting = 48456.16111002 -47901.14856091
entropy T*S EENTRO = 0.03435315
eigenvalues EBANDS = -712.25467491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.97253758 eV
energy without entropy = 952.93818443 energy(sigma->0) = 952.96108653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1030417E-02 (-0.2424558E-02)
number of electron 136.0000033 magnetization 0.6483890
augmentation part -7.8461840 magnetization -1.6780523
Broyden mixing:
rms(total) = 0.69902E+02 rms(broyden)= 0.69902E+02
rms(prec ) = 0.69905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
1.2931 1.2931 1.0068 1.0068 1.0908 0.9028 0.5925 0.5925 0.2673 0.2673
0.6147 0.4654 0.4654 0.4535 0.4535 0.3692 0.3692 0.2165 0.2165 0.3142
0.3142 0.2779 0.2779 0.2140 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2416.31188798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.10592960
PAW double counting = 48642.95319213 -48087.94069762
entropy T*S EENTRO = 0.03465349
eigenvalues EBANDS = -712.29680326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.97356799 eV
energy without entropy = 952.93891451 energy(sigma->0) = 952.96201683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1465582E+01 (-0.4177766E+00)
number of electron 136.0000033 magnetization 0.6924356
augmentation part -7.8340749 magnetization -1.8169090
Broyden mixing:
rms(total) = 0.70412E+02 rms(broyden)= 0.70412E+02
rms(prec ) = 0.70415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.3214 1.3214 1.0534 1.0629 1.0629 0.6052 0.6250 0.6250 0.2673 0.2673
0.3994 0.4698 0.4698 0.5663 0.4748 0.4748 0.4855 0.4855 0.2165 0.2165
0.3148 0.3148 0.2780 0.2780 0.2140 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2419.06766720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.42738424
PAW double counting = 34448.95481381 -33894.04310236
entropy T*S EENTRO = 0.00663417
eigenvalues EBANDS = -709.62518470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.43915032 eV
energy without entropy = 954.43251615 energy(sigma->0) = 954.43693893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1791513E+00 (-0.1371088E+00)
number of electron 136.0000033 magnetization 0.8090047
augmentation part -7.8378105 magnetization -1.8946608
Broyden mixing:
rms(total) = 0.70376E+02 rms(broyden)= 0.70376E+02
rms(prec ) = 0.70379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
1.2690 1.3723 1.3723 1.1833 1.1833 0.6763 0.6240 0.6240 0.2673 0.2673
0.6055 0.5048 0.5048 0.5000 0.5000 0.4622 0.4622 0.3148 0.3148 0.2780
0.2780 0.2140 0.2165 0.2165 0.3041 0.3041 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2421.39500618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.01592923
PAW double counting = 31035.98172776 -30481.05720028
entropy T*S EENTRO = -0.00291664
eigenvalues EBANDS = -707.53341463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.61830164 eV
energy without entropy = 954.62121828 energy(sigma->0) = 954.61927386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1309538E+00 (-0.1978608E+00)
number of electron 136.0000032 magnetization 0.8328142
augmentation part -7.8218431 magnetization -2.2721964
Broyden mixing:
rms(total) = 0.70354E+02 rms(broyden)= 0.70354E+02
rms(prec ) = 0.70358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
1.2794 1.3689 1.3689 1.1920 1.1920 0.6811 0.6247 0.6247 0.2673 0.2673
0.6049 0.5068 0.5068 0.4985 0.4985 0.4630 0.4630 0.3177 0.3177 0.2165
0.2165 0.3148 0.3148 0.2780 0.2780 0.2140 0.1593 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2422.43673407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.65436290
PAW double counting = 34056.81236190 -33502.04466314
entropy T*S EENTRO = 0.00941451
eigenvalues EBANDS = -706.83970926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.48734789 eV
energy without entropy = 954.47793338 energy(sigma->0) = 954.48420972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2252140E+00 (-0.1133380E+00)
number of electron 136.0000032 magnetization 0.9386800
augmentation part -7.8194789 magnetization -1.9082520
Broyden mixing:
rms(total) = 0.70809E+02 rms(broyden)= 0.70809E+02
rms(prec ) = 0.70813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
1.2528 1.3076 1.3076 1.3296 1.3296 0.6305 0.6781 0.6781 0.6522 0.2673
0.2673 0.4655 0.4655 0.5114 0.5114 0.5160 0.5160 0.4424 0.4424 0.2165
0.2165 0.3148 0.3148 0.2780 0.2780 0.2140 0.3011 0.3011 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 25.55325315
-Hartree energ DENC = -2420.63225266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.88629700
PAW double counting = 37704.32482947 -37149.60475365
entropy T*S EENTRO = 0.01504571
eigenvalues EBANDS = -708.59547884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.26213385 eV
energy without entropy = 954.24708815 energy(sigma->0) = 954.25711862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
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| |
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------