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 2026.01.31 19:49:33
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
MAGMOM = 0.106 2*0.02 0.008 0.053 0.06 0.011 0.003 0.004 3*0 0.001 3*0 0.001 0 0.001 2*0 -0.006 1.087
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 C 08Apr2002
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 N 08Apr2002
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
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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.429 0.522 0.594- 3 1.88
2 0.226 0.542 0.425- 15 0.50 5 0.90 13 1.15 14 1.70
3 0.527 0.664 0.533- 9 1.65 1 1.88 6 1.99 7 2.13
4 0.335 0.375 0.671- 12 1.13
5 0.271 0.468 0.440- 2 0.90 15 0.96 13 1.07 14 1.23
6 0.623 0.719 0.692- 16 1.06 18 1.15 17 1.15 3 1.99
7 0.696 0.611 0.444- 19 1.13 20 1.18 21 1.20 3 2.13
8 0.415 0.417 0.768-
9 0.535 0.804 0.447- 3 1.65
10 0.255 0.271 0.684-
11 0.391 0.227 0.740-
12 0.341 0.303 0.584- 4 1.13
13 0.184 0.439 0.400- 5 1.07 2 1.15
14 0.273 0.411 0.331- 5 1.23 2 1.70
15 0.240 0.534 0.379- 2 0.50 5 0.96
16 0.550 0.751 0.754- 6 1.06
17 0.686 0.809 0.708- 6 1.15
18 0.656 0.640 0.767- 6 1.15
19 0.676 0.574 0.340- 7 1.13
20 0.744 0.513 0.481- 7 1.18
21 0.776 0.687 0.416- 7 1.20
22 0.153 0.594 0.632-
23 0.257 0.766 0.625-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.428889300 0.521907370 0.593542520
0.226072330 0.541974770 0.424888310
0.526554710 0.664123390 0.533422780
0.335124480 0.374544210 0.671359940
0.270839530 0.467867950 0.439919790
0.622507100 0.718927320 0.692425400
0.695699640 0.611476870 0.443857930
0.415396400 0.416807330 0.767518990
0.534901160 0.804457250 0.447245290
0.255229320 0.270660940 0.683793150
0.391120850 0.227043200 0.739636430
0.341149840 0.303483250 0.584084930
0.184119280 0.439065140 0.400013540
0.272620130 0.410629330 0.330683700
0.240430120 0.533989240 0.378567480
0.549874710 0.750630690 0.754213920
0.685775220 0.808938960 0.707987990
0.656297650 0.639953400 0.766818270
0.675868890 0.573676840 0.340144110
0.743620440 0.512979010 0.481217480
0.775804260 0.687441480 0.415511340
0.152913820 0.593545890 0.632084180
0.257199500 0.766487890 0.624671110
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 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. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 14
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.42888930 0.52190737 0.59354252
0.22607233 0.54197477 0.42488831
0.52655471 0.66412339 0.53342278
0.33512448 0.37454421 0.67135994
0.27083953 0.46786795 0.43991979
0.62250710 0.71892732 0.69242540
0.69569964 0.61147687 0.44385793
0.41539640 0.41680733 0.76751899
0.53490116 0.80445725 0.44724529
0.25522932 0.27066094 0.68379315
0.39112085 0.22704320 0.73963643
0.34114984 0.30348325 0.58408493
0.18411928 0.43906514 0.40001354
0.27262013 0.41062933 0.33068370
0.24043012 0.53398924 0.37856748
0.54987471 0.75063069 0.75421392
0.68577522 0.80893896 0.70798799
0.65629765 0.63995340 0.76681827
0.67586889 0.57367684 0.34014411
0.74362044 0.51297901 0.48121748
0.77580426 0.68744148 0.41551134
0.15291382 0.59354589 0.63208418
0.25719950 0.76648789 0.62467111
position of ions in cartesian coordinates (Angst):
4.71778230 5.21907370 5.93542520
2.48679563 5.41974770 4.24888310
5.79210181 6.64123390 5.33422780
3.68636928 3.74544210 6.71359940
2.97923483 4.67867950 4.39919790
6.84757810 7.18927320 6.92425400
7.65269604 6.11476870 4.43857930
4.56936040 4.16807330 7.67518990
5.88391276 8.04457250 4.47245290
2.80752252 2.70660940 6.83793150
4.30232935 2.27043200 7.39636430
3.75264824 3.03483250 5.84084930
2.02531208 4.39065140 4.00013540
2.99882143 4.10629330 3.30683700
2.64473132 5.33989240 3.78567480
6.04862181 7.50630690 7.54213920
7.54352742 8.08938960 7.07987990
7.21927415 6.39953400 7.66818270
7.43455779 5.73676840 3.40144110
8.17982484 5.12979010 4.81217480
8.53384686 6.87441480 4.15511340
1.68205202 5.93545890 6.32084180
2.82919450 7.66487890 6.24671110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 161353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2254. kBytes
fftplans : 12866. kBytes
grid : 48960. kBytes
one-center: 141. kBytes
wavefun : 67132. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.3690000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2228
Maximum index for augmentation-charges 1330 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.4073478E+03 (-0.1387607E+04)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2225.09625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.01778145
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00261696
eigenvalues EBANDS = -309.07328465
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.34784524 eV
energy without entropy = 407.35046219 energy(sigma->0) = 407.34871756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.3321371E+03 (-0.3208813E+03)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2225.09625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.01778145
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02416177
eigenvalues EBANDS = -641.18879511
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.21078997 eV
energy without entropy = 75.23495174 energy(sigma->0) = 75.21884389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.9205408E+02 (-0.8998221E+02)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2225.09625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.01778145
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02730700
eigenvalues EBANDS = -733.23972947
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.84328962 eV
energy without entropy = -16.81598263 energy(sigma->0) = -16.83418729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.5952874E+01 (-0.5836948E+01)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2225.09625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.01778145
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00032090
eigenvalues EBANDS = -739.21958910
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.79616315 eV
energy without entropy = -22.79584225 energy(sigma->0) = -22.79605619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.1287677E+00 (-0.1286210E+00)
number of electron 50.0000017 magnetization 0.9179937
augmentation part 0.6600058 magnetization 0.7358087
Broyden mixing:
rms(total) = 0.36278E+02 rms(broyden)= 0.36277E+02
rms(prec ) = 0.36450E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2225.09625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.01778145
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = 0.00033390
eigenvalues EBANDS = -739.34901157
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.92493082 eV
energy without entropy = -22.92526472 energy(sigma->0) = -22.92504212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.4283927E+01 (-0.4846545E+02)
number of electron 50.0000003 magnetization 0.6072251
augmentation part 0.6797922 magnetization 0.5457877
Broyden mixing:
rms(total) = 0.42943E+01 rms(broyden)= 0.42899E+01
rms(prec ) = 0.54610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2361.06823945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.02129451
PAW double counting = 118262.22857157 -118234.70074441
entropy T*S EENTRO = 0.01024003
eigenvalues EBANDS = -602.84079947
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.64100359 eV
energy without entropy = -18.65124362 energy(sigma->0) = -18.64441694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) : 0.1574436E+02 (-0.2041301E+02)
number of electron 50.0000009 magnetization 0.4735261
augmentation part 0.4944765 magnetization 0.2590658
Broyden mixing:
rms(total) = 0.70592E+01 rms(broyden)= 0.70579E+01
rms(prec ) = 0.75449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
1.1591 0.4946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2349.60706444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.54903958
PAW double counting = 102031.76682477 -102004.15202785
entropy T*S EENTRO = 0.00327737
eigenvalues EBANDS = -601.16536783
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.89664476 eV
energy without entropy = -2.89992213 energy(sigma->0) = -2.89773722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1267389E+02 (-0.2094137E+01)
number of electron 49.9999986 magnetization 0.4542105
augmentation part 0.7794780 magnetization 0.3864632
Broyden mixing:
rms(total) = 0.30585E+01 rms(broyden)= 0.30577E+01
rms(prec ) = 0.33636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
1.1890 0.4805 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2370.79566633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.71699043
PAW double counting = 121761.38763788 -121734.23753969
entropy T*S EENTRO = 0.05931264
eigenvalues EBANDS = -567.06216688
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.77724169 eV
energy without entropy = 9.71792905 energy(sigma->0) = 9.75747081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.4735227E+00 (-0.6730167E+00)
number of electron 49.9999990 magnetization 0.5131400
augmentation part 0.6940012 magnetization 0.2645032
Broyden mixing:
rms(total) = 0.32211E+01 rms(broyden)= 0.32210E+01
rms(prec ) = 0.34046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.2241 0.4776 0.3289 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2373.94224743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.90651284
PAW double counting = 122655.97149268 -122628.85785159
entropy T*S EENTRO = 0.01577182
eigenvalues EBANDS = -563.55158761
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.25076434 eV
energy without entropy = 10.23499252 energy(sigma->0) = 10.24550707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) :-0.4021064E+00 (-0.1336903E+00)
number of electron 49.9999991 magnetization 0.9647584
augmentation part 0.6556386 magnetization -0.1635068
Broyden mixing:
rms(total) = 0.33853E+01 rms(broyden)= 0.33849E+01
rms(prec ) = 0.34951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
1.2138 0.4892 0.4892 0.4685 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2377.82674908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.03093988
PAW double counting = 127363.12917485 -127336.06922945
entropy T*S EENTRO = -0.04061434
eigenvalues EBANDS = -560.08353759
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.84865790 eV
energy without entropy = 9.88927224 energy(sigma->0) = 9.86219601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1479
total energy-change (2. order) :-0.4132534E+00 (-0.3893190E+00)
number of electron 49.9999990 magnetization 1.4203948
augmentation part 0.6954568 magnetization -0.4558692
Broyden mixing:
rms(total) = 0.27524E+01 rms(broyden)= 0.27522E+01
rms(prec ) = 0.29241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.2093 0.6946 0.6946 0.5037 0.3369 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2380.37245803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.63148809
PAW double counting = 134110.25301599 -134083.22869719
entropy T*S EENTRO = 0.02134947
eigenvalues EBANDS = -558.57796747
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.43540450 eV
energy without entropy = 9.41405502 energy(sigma->0) = 9.42828801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.2177287E+00 (-0.7886893E-01)
number of electron 49.9999989 magnetization 4.1324806
augmentation part 0.7078308 magnetization 2.3791335
Broyden mixing:
rms(total) = 0.21405E+01 rms(broyden)= 0.21404E+01
rms(prec ) = 0.23722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
1.1919 1.1919 1.1598 0.5924 0.5924 0.4455 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2384.06709717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.03882681
PAW double counting = 137040.83043308 -137013.85418484
entropy T*S EENTRO = 0.01844261
eigenvalues EBANDS = -555.45741832
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.21767581 eV
energy without entropy = 9.19923319 energy(sigma->0) = 9.21152827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.3761273E+02 (-0.8343647E+01)
number of electron 49.9999992 magnetization 4.2461956
augmentation part 0.6447094 magnetization 0.5610702
Broyden mixing:
rms(total) = 0.31908E+01 rms(broyden)= 0.31903E+01
rms(prec ) = 0.32933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
1.4737 1.4737 0.9629 0.6027 0.6027 0.4306 0.4306 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.71262822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.89616623
PAW double counting = 165193.21840069 -165166.43805475
entropy T*S EENTRO = 0.00863283
eigenvalues EBANDS = -513.85078879
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.83040163 eV
energy without entropy = 46.82176880 energy(sigma->0) = 46.82752402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) :-0.3075143E+01 (-0.5562063E+00)
number of electron 49.9999992 magnetization 4.0548501
augmentation part 0.6173917 magnetization 0.4421074
Broyden mixing:
rms(total) = 0.27074E+01 rms(broyden)= 0.27073E+01
rms(prec ) = 0.27874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
2.3578 1.2099 0.8332 0.8332 0.7293 0.4712 0.4712 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.57291851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.34580533
PAW double counting = 167584.33939245 -167557.64853648
entropy T*S EENTRO = 0.01331509
eigenvalues EBANDS = -511.43047253
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75525899 eV
energy without entropy = 43.74194390 energy(sigma->0) = 43.75082063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.8117712E+01 (-0.2507712E+00)
number of electron 49.9999995 magnetization 3.8997861
augmentation part 0.5873758 magnetization 0.2529976
Broyden mixing:
rms(total) = 0.18255E+01 rms(broyden)= 0.18254E+01
rms(prec ) = 0.18774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
2.7495 0.9065 0.9065 1.0048 0.8613 0.4959 0.4959 0.4190 0.4234 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.27756497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.84418615
PAW double counting = 168392.79261309 -168366.11498660
entropy T*S EENTRO = 0.02878224
eigenvalues EBANDS = -512.34415696
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.63754657 eV
energy without entropy = 35.60876433 energy(sigma->0) = 35.62795249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.6317419E+01 (-0.1451765E+00)
number of electron 49.9999998 magnetization 3.7987938
augmentation part 0.5574200 magnetization 0.2814339
Broyden mixing:
rms(total) = 0.12875E+01 rms(broyden)= 0.12875E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
3.2197 1.0480 1.0480 0.8767 0.8767 0.5979 0.5979 0.4655 0.4655 0.4329
0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.57644534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.54771146
PAW double counting = 170623.58361467 -170596.95835443
entropy T*S EENTRO = -0.01352502
eigenvalues EBANDS = -512.97154774
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.32012723 eV
energy without entropy = 29.33365225 energy(sigma->0) = 29.32463557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.5454730E+01 (-0.1170823E+00)
number of electron 49.9999998 magnetization 3.6370352
augmentation part 0.5468392 magnetization 0.1320249
Broyden mixing:
rms(total) = 0.98373E+00 rms(broyden)= 0.98372E+00
rms(prec ) = 0.10239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
3.0193 1.1201 1.1201 0.9017 0.9017 0.7334 0.7334 0.4899 0.4899 0.4807
0.4807 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.68757852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.52130578
PAW double counting = 174380.85115742 -174354.27784732
entropy T*S EENTRO = -0.02091617
eigenvalues EBANDS = -514.22939724
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.86539758 eV
energy without entropy = 23.88631375 energy(sigma->0) = 23.87236964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) :-0.5785479E+01 (-0.2609984E+00)
number of electron 49.9999999 magnetization 3.5620149
augmentation part 0.5394367 magnetization 0.6267987
Broyden mixing:
rms(total) = 0.82763E+00 rms(broyden)= 0.82754E+00
rms(prec ) = 0.86976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
3.0268 1.1603 1.1603 0.9629 0.9629 0.7594 0.7594 0.4928 0.4928 0.4422
0.4422 0.4505 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.63535368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.50898307
PAW double counting = 175747.61575331 -175721.03039987
entropy T*S EENTRO = -0.04433801
eigenvalues EBANDS = -517.04339969
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.07991876 eV
energy without entropy = 18.12425677 energy(sigma->0) = 18.09469810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1690008E+01 (-0.8529691E-01)
number of electron 50.0000000 magnetization 3.5788988
augmentation part 0.5181024 magnetization 1.0431890
Broyden mixing:
rms(total) = 0.95382E+00 rms(broyden)= 0.95375E+00
rms(prec ) = 0.98242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
3.0784 1.1607 1.1607 0.9417 0.9417 0.7940 0.7940 0.5038 0.5038 0.4505
0.4505 0.4619 0.4035 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.70757499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.47872710
PAW double counting = 176612.81063757 -176586.23351700
entropy T*S EENTRO = -0.04343888
eigenvalues EBANDS = -517.62359708
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.38991036 eV
energy without entropy = 16.43334924 energy(sigma->0) = 16.40438999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.5817646E+00 (-0.9911614E-02)
number of electron 50.0000000 magnetization 3.5957158
augmentation part 0.5121114 magnetization 0.8730932
Broyden mixing:
rms(total) = 0.86103E+00 rms(broyden)= 0.86102E+00
rms(prec ) = 0.89337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
3.0218 1.1771 1.1771 0.9361 0.9361 0.8412 0.8412 0.5329 0.5065 0.5065
0.4493 0.4493 0.4632 0.3910 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.96353157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.18226674
PAW double counting = 176701.45202586 -176674.87649757
entropy T*S EENTRO = -0.05476816
eigenvalues EBANDS = -517.64002320
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.80814573 eV
energy without entropy = 15.86291389 energy(sigma->0) = 15.82640179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.1045196E+01 (-0.3448431E-01)
number of electron 50.0000000 magnetization 3.5975709
augmentation part 0.5151589 magnetization 0.8702681
Broyden mixing:
rms(total) = 0.81957E+00 rms(broyden)= 0.81957E+00
rms(prec ) = 0.85353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
3.0099 1.1941 1.1941 0.8406 0.9536 0.9536 0.8095 0.8095 0.4848 0.4848
0.4455 0.4455 0.4423 0.3947 0.4287 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.48661131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.62390215
PAW double counting = 175764.11902244 -175737.53224918
entropy T*S EENTRO = -0.05043902
eigenvalues EBANDS = -518.61934869
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.76295003 eV
energy without entropy = 14.81338906 energy(sigma->0) = 14.77976304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) :-0.6377740E-03 (-0.1167690E-02)
number of electron 50.0000000 magnetization 3.5562858
augmentation part 0.5148581 magnetization 0.8226693
Broyden mixing:
rms(total) = 0.80903E+00 rms(broyden)= 0.80903E+00
rms(prec ) = 0.84352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
2.9723 1.1734 1.1734 0.7701 0.9418 0.9418 0.8005 0.8005 0.5073 0.5073
0.4554 0.4554 0.4524 0.4202 0.3910 0.3910 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.49402017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.62784707
PAW double counting = 175749.69632666 -175723.10939021
entropy T*S EENTRO = -0.05066479
eigenvalues EBANDS = -518.61645994
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.76231226 eV
energy without entropy = 14.81297705 energy(sigma->0) = 14.77920052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.8095390E+00 (-0.2778623E-01)
number of electron 50.0000000 magnetization 3.5566764
augmentation part 0.5102251 magnetization 0.8489847
Broyden mixing:
rms(total) = 0.88068E+00 rms(broyden)= 0.88067E+00
rms(prec ) = 0.91106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.9590 1.1629 1.1629 0.7505 0.9364 0.9364 0.8121 0.8121 0.3630 0.3630
0.5077 0.5077 0.4528 0.4528 0.4474 0.4190 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.72166823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.97893442
PAW double counting = 175827.92919723 -175801.35054044
entropy T*S EENTRO = -0.05231861
eigenvalues EBANDS = -517.92042679
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.57185122 eV
energy without entropy = 15.62416983 energy(sigma->0) = 15.58929075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) :-0.2796593E-01 (-0.5806992E-03)
number of electron 50.0000000 magnetization 3.5432963
augmentation part 0.5102662 magnetization 0.8382746
Broyden mixing:
rms(total) = 0.87689E+00 rms(broyden)= 0.87689E+00
rms(prec ) = 0.90724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.9690 1.1559 1.1559 0.5679 0.5588 0.5588 0.9292 0.9292 0.8157 0.8157
0.4437 0.4437 0.5081 0.5081 0.4596 0.4596 0.4615 0.4211 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.71733725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.95583785
PAW double counting = 175846.02546727 -175819.44694441
entropy T*S EENTRO = -0.05228170
eigenvalues EBANDS = -517.92953011
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.54388528 eV
energy without entropy = 15.59616698 energy(sigma->0) = 15.56131251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1185724E+00 (-0.8516844E-03)
number of electron 50.0000000 magnetization 3.6468435
augmentation part 0.5088218 magnetization 0.9671141
Broyden mixing:
rms(total) = 0.88505E+00 rms(broyden)= 0.88505E+00
rms(prec ) = 0.91527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
2.9478 1.2981 1.2105 1.2105 0.9565 0.9565 0.9207 0.9207 0.8407 0.8407
0.3974 0.5338 0.5338 0.4967 0.4967 0.4650 0.4650 0.4695 0.4207 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.77479759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.02264906
PAW double counting = 176158.33154149 -176131.75569196
entropy T*S EENTRO = -0.05096430
eigenvalues EBANDS = -517.81895269
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.66245764 eV
energy without entropy = 15.71342194 energy(sigma->0) = 15.67944574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1266449E+01 (-0.7512677E-01)
number of electron 50.0000001 magnetization 3.6555169
augmentation part 0.5120074 magnetization 0.9170806
Broyden mixing:
rms(total) = 0.83062E+00 rms(broyden)= 0.83061E+00
rms(prec ) = 0.86032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
2.9492 1.2544 1.2023 1.2023 0.9323 0.9323 0.9222 0.9222 0.8353 0.8353
0.3930 0.5358 0.5358 0.4983 0.4983 0.4662 0.4662 0.4717 0.4209 0.3426
0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.58397162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.44211341
PAW double counting = 173658.17403162 -173631.59083955
entropy T*S EENTRO = -0.06001718
eigenvalues EBANDS = -518.69398211
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.39600821 eV
energy without entropy = 14.45602538 energy(sigma->0) = 14.41601393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.1759486E+00 (-0.5425330E-02)
number of electron 50.0000001 magnetization 3.6650078
augmentation part 0.5133494 magnetization 0.9364003
Broyden mixing:
rms(total) = 0.85228E+00 rms(broyden)= 0.85228E+00
rms(prec ) = 0.88092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
2.8224 1.5112 1.1030 1.1030 1.1458 1.1458 0.9317 0.9317 0.9280 0.9280
0.4083 0.5694 0.5694 0.5375 0.5375 0.4990 0.4990 0.4865 0.4865 0.4662
0.4138 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.48579850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.37128714
PAW double counting = 173270.95801239 -173244.37350060
entropy T*S EENTRO = -0.06103945
eigenvalues EBANDS = -518.89757499
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.22005962 eV
energy without entropy = 14.28109908 energy(sigma->0) = 14.24040611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.8760612E+00 (-0.9604069E-01)
number of electron 50.0000000 magnetization 3.6151966
augmentation part 0.5260364 magnetization 0.7603115
Broyden mixing:
rms(total) = 0.67654E+00 rms(broyden)= 0.67650E+00
rms(prec ) = 0.71482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
2.8225 1.4797 1.1667 1.1667 1.1771 1.1771 0.9166 0.9166 0.9392 0.9392
0.4101 0.6513 0.6513 0.5449 0.5449 0.5111 0.5111 0.4843 0.4843 0.4683
0.4159 0.3521 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.18550834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.08648229
PAW double counting = 173226.83756121 -173200.23909566
entropy T*S EENTRO = -0.05328516
eigenvalues EBANDS = -519.81082955
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.34399843 eV
energy without entropy = 13.39728359 energy(sigma->0) = 13.36176015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) : 0.5974006E-01 (-0.4259146E-01)
number of electron 50.0000000 magnetization 3.5939698
augmentation part 0.5189283 magnetization 0.8660788
Broyden mixing:
rms(total) = 0.68927E+00 rms(broyden)= 0.68926E+00
rms(prec ) = 0.72652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
2.8103 1.3721 1.3088 1.3088 1.2226 1.2226 0.9380 0.9380 0.8785 0.8785
0.7344 0.7344 0.4112 0.5484 0.5484 0.5072 0.5072 0.4803 0.4803 0.4746
0.4171 0.3519 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.48119469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.13586907
PAW double counting = 174354.98749927 -174328.38990668
entropy T*S EENTRO = -0.06325899
eigenvalues EBANDS = -519.49394313
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.40373848 eV
energy without entropy = 13.46699748 energy(sigma->0) = 13.42482482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) : 0.3953283E+00 (-0.1659879E-01)
number of electron 50.0000000 magnetization 3.5358491
augmentation part 0.5171546 magnetization 0.8394101
Broyden mixing:
rms(total) = 0.71771E+00 rms(broyden)= 0.71771E+00
rms(prec ) = 0.75374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
2.8472 1.4456 1.4456 1.3208 1.2590 1.2590 0.8214 0.8214 0.9277 0.9277
0.8357 0.8357 0.4115 0.4819 0.4819 0.5415 0.5415 0.5087 0.5087 0.4804
0.4804 0.4734 0.4137 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.63370845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.26848206
PAW double counting = 174852.79292551 -174826.19618627
entropy T*S EENTRO = -0.06441723
eigenvalues EBANDS = -519.07670249
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.79906676 eV
energy without entropy = 13.86348400 energy(sigma->0) = 13.82053918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) : 0.2571699E+00 (-0.1289151E-01)
number of electron 50.0000000 magnetization 3.4449922
augmentation part 0.5096181 magnetization 0.8854257
Broyden mixing:
rms(total) = 0.77568E+00 rms(broyden)= 0.77568E+00
rms(prec ) = 0.80895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
2.8126 1.7043 1.7043 1.2760 1.2940 1.2940 0.8685 0.8685 0.9263 0.9263
0.8443 0.8443 0.4116 0.5787 0.5787 0.5447 0.5447 0.5286 0.5286 0.4823
0.4823 0.4890 0.4170 0.3513 0.3443 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2418.90787581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.31847345
PAW double counting = 175480.40195370 -175453.80557097
entropy T*S EENTRO = -0.06836508
eigenvalues EBANDS = -518.59105222
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.05623671 eV
energy without entropy = 14.12460179 energy(sigma->0) = 14.07902507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.3672929E+00 (-0.1415071E-01)
number of electron 50.0000000 magnetization 3.2547609
augmentation part 0.5051591 magnetization 0.8707278
Broyden mixing:
rms(total) = 0.83488E+00 rms(broyden)= 0.83487E+00
rms(prec ) = 0.86498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
2.8313 1.8533 1.8533 1.2474 1.2918 1.2918 0.4116 0.7942 0.7942 0.9320
0.9320 0.8107 0.8107 0.7325 0.7325 0.5634 0.5634 0.5209 0.5209 0.4255
0.4255 0.4800 0.4800 0.4917 0.4071 0.4034 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.14973847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.47123109
PAW double counting = 176827.18647339 -176800.58644095
entropy T*S EENTRO = -0.06734138
eigenvalues EBANDS = -518.13932768
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.42352965 eV
energy without entropy = 14.49087103 energy(sigma->0) = 14.44597677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.8268239E+00 (-0.4542973E-01)
number of electron 50.0000001 magnetization 3.1236698
augmentation part 0.4958243 magnetization 1.0329052
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
2.8176 1.9445 1.9445 1.2416 1.2737 1.2737 0.8883 0.8883 0.4116 0.8627
0.8627 0.9402 0.9402 0.7336 0.7336 0.5492 0.5492 0.5299 0.5299 0.5167
0.5167 0.4850 0.4850 0.4961 0.4177 0.3509 0.3745 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.74584055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.91090028
PAW double counting = 179678.43095448 -179651.82714991
entropy T*S EENTRO = -0.06080008
eigenvalues EBANDS = -517.16638436
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.25035351 eV
energy without entropy = 15.31115359 energy(sigma->0) = 15.27062021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.8400510E-01 (-0.2369531E-01)
number of electron 50.0000001 magnetization 2.9980690
augmentation part 0.4911914 magnetization 1.0494143
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.11857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
2.8160 1.9752 1.9752 1.2527 1.2608 1.2608 1.0832 1.0832 0.8875 0.8875
0.4116 0.9390 0.9390 0.7718 0.7718 0.5944 0.5944 0.5438 0.5438 0.5380
0.5380 0.4800 0.4800 0.4940 0.4051 0.4051 0.4111 0.4111 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.90422686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.93894164
PAW double counting = 180808.16523170 -180781.55681008
entropy T*S EENTRO = -0.05524859
eigenvalues EBANDS = -516.96220283
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.33435861 eV
energy without entropy = 15.38960720 energy(sigma->0) = 15.35277481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.8174209E+00 (-0.4769306E-01)
number of electron 50.0000001 magnetization 3.1904372
augmentation part 0.4863519 magnetization 1.4315879
Broyden mixing:
rms(total) = 0.11192E+01 rms(broyden)= 0.11191E+01
rms(prec ) = 0.11451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
2.7851 2.1937 2.1937 1.8870 1.2979 1.3717 1.3717 1.0390 1.0390 0.4116
0.9065 0.9065 0.9715 0.9715 0.7129 0.7129 0.6459 0.6459 0.5331 0.5331
0.5470 0.5470 0.4791 0.4791 0.4349 0.4349 0.4807 0.4594 0.4241 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.79833789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.51269604
PAW double counting = 179871.76717179 -179845.16100036
entropy T*S EENTRO = -0.04603940
eigenvalues EBANDS = -517.46622610
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.51693771 eV
energy without entropy = 14.56297711 energy(sigma->0) = 14.53228418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) : 0.8274487E+00 (-0.5725926E-01)
number of electron 50.0000001 magnetization 3.6906561
augmentation part 0.4863209 magnetization 1.6817280
Broyden mixing:
rms(total) = 0.11763E+01 rms(broyden)= 0.11763E+01
rms(prec ) = 0.11986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
2.4533 2.3281 2.3281 2.7377 1.2805 1.4345 1.4345 1.0567 1.0567 0.9262
0.9262 0.4116 1.0013 1.0013 0.7655 0.7655 0.6413 0.6413 0.5377 0.5377
0.5658 0.5658 0.4667 0.4667 0.4694 0.4694 0.4949 0.4198 0.4359 0.4359
0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.96751864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.88464544
PAW double counting = 180497.63408510 -180471.01590675
entropy T*S EENTRO = -0.05856924
eigenvalues EBANDS = -516.84102309
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.34438645 eV
energy without entropy = 15.40295569 energy(sigma->0) = 15.36390953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.7598406E+00 (-0.1482087E+00)
number of electron 50.0000002 magnetization 3.7087995
augmentation part 0.4767334 magnetization 0.5962688
Broyden mixing:
rms(total) = 0.10552E+01 rms(broyden)= 0.10549E+01
rms(prec ) = 0.10963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
2.5019 2.3969 2.3969 2.6600 1.2737 1.5203 1.5203 1.0412 1.0412 0.9616
0.9616 0.4116 0.9617 0.9617 0.7821 0.7821 0.6417 0.6417 0.6365 0.6365
0.5325 0.5325 0.4741 0.4741 0.4757 0.4757 0.4925 0.4925 0.4213 0.4194
0.4194 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2419.68910051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.49050482
PAW double counting = 177401.88093405 -177375.25761650
entropy T*S EENTRO = -0.04411769
eigenvalues EBANDS = -517.50473194
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.58454585 eV
energy without entropy = 14.62866354 energy(sigma->0) = 14.59925175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.3912050E+00 (-0.9598443E-01)
number of electron 50.0000001 magnetization 3.5937368
augmentation part 0.4852328 magnetization 0.4256505
Broyden mixing:
rms(total) = 0.10536E+01 rms(broyden)= 0.10535E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
2.5370 2.4141 2.4141 2.5571 1.2711 1.5723 1.5723 1.0665 1.0665 1.0240
1.0240 1.1217 1.1217 0.4116 0.7713 0.7713 0.6467 0.6467 0.6098 0.6098
0.5231 0.5231 0.4923 0.4923 0.4719 0.4719 0.4913 0.4549 0.4549 0.4201
0.4569 0.4569 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1112.95836700
-Hartree energ DENC = -2420.39902076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.81274517
PAW double counting = 178544.80394137 -178518.16635223
entropy T*S EENTRO = -0.05509513
eigenvalues EBANDS = -516.72914125
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.97575081 eV
energy without entropy = 15.03084593 energy(sigma->0) = 14.99411585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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