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 2025.10.21 20:23:51
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 = 1
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 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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
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
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
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
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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.605 0.001 0.847- 22 1.50 29 1.51 33 1.59
2 0.167 0.372 0.881- 9 1.50
3 0.829 0.937 0.525- 19 1.52 41 1.76
4 0.787 0.229 0.120- 39 1.67
5 0.582 0.140 0.021- 17 1.58
6 0.318 0.562 0.658- 11 1.28
7 0.976 0.598 0.280- 8 1.36
8 0.954 0.613 0.365- 18 1.03 7 1.36
9 0.176 0.300 0.949- 2 1.50
10 0.180 0.422 0.412- 21 0.99 34 1.03
11 0.376 0.579 0.625- 43 1.20 6 1.28
12 0.417 0.997 0.241- 30 0.99
13 0.931 0.507 0.739- 32 0.71
14 0.479 0.760 0.193- 38 1.16
15 0.244 0.578 0.286-
16 0.813 0.211 0.983-
17 0.510 0.168 0.987- 5 1.58
18 0.907 0.583 0.369- 8 1.03
19 0.823 0.873 0.446- 3 1.52
20 0.797 0.261 0.591-
21 0.216 0.443 0.372- 10 0.99
22 0.573 0.911 0.855- 1 1.50
23 0.577 0.863 0.495- 31 0.76
24 0.125 0.526 0.045- 40 1.13
25 0.193 0.872 0.438- 27 0.75
26 0.056 0.156 0.212-
27 0.213 0.834 0.458- 25 0.75
28 0.736 0.575 0.240-
29 0.564 0.060 0.787- 1 1.51
30 0.391 0.012 0.295- 12 0.99
31 0.560 0.820 0.511- 23 0.76
32 0.935 0.544 0.711- 13 0.71
33 0.615 0.050 0.941- 1 1.59
34 0.159 0.476 0.442- 10 1.03
35 0.246 0.541 0.325-
36 0.033 0.140 0.173-
37 0.178 0.548 0.954- 40 1.13
38 0.509 0.813 0.154- 14 1.16
39 0.715 0.234 0.175- 4 1.67
40 0.164 0.575 0.022- 24 1.13 37 1.13
41 0.791 0.934 0.630- 3 1.76
42 0.450 0.571 0.414-
43 0.433 0.588 0.603- 11 1.20
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.605425670 0.001189610 0.847400230
0.167232490 0.372131370 0.880535290
0.829261390 0.936627910 0.524788520
0.787266190 0.229490370 0.120467880
0.582123710 0.140305150 0.021156380
0.318310420 0.562197050 0.657845840
0.976242910 0.598143190 0.280106460
0.954173020 0.612621270 0.364923710
0.176038170 0.299702610 0.948964900
0.180045870 0.421558710 0.411521900
0.375850460 0.579221920 0.624987180
0.417158520 0.996679740 0.240637710
0.930914730 0.506525230 0.739394900
0.478982940 0.759562990 0.192985220
0.243862160 0.577870330 0.285507750
0.812678720 0.210983780 0.982774410
0.510166720 0.168083180 0.987097360
0.907480940 0.583483570 0.369231610
0.823104410 0.872890550 0.446405140
0.797195520 0.261006880 0.591028710
0.216276830 0.442733140 0.372124360
0.572744790 0.911335990 0.855032170
0.576647510 0.862675430 0.495137410
0.124863090 0.525978840 0.045030180
0.193067090 0.871785190 0.438344690
0.056019510 0.156465520 0.211848550
0.213024470 0.834335890 0.458411320
0.735871330 0.574736070 0.240269850
0.564015070 0.060139730 0.786920950
0.391019200 0.011713830 0.294865510
0.560152620 0.819713140 0.511430220
0.935045340 0.543897080 0.711300710
0.614695290 0.050257600 0.940700330
0.158771420 0.475992700 0.442133210
0.246427180 0.541330950 0.324904990
0.032932550 0.140094370 0.172914710
0.178344860 0.547588210 0.953835220
0.508830010 0.812605320 0.153830960
0.714898530 0.233976460 0.175294970
0.164027730 0.574994820 0.021647040
0.791199050 0.934450520 0.630257180
0.449888940 0.570661570 0.413877330
0.433333060 0.588415480 0.603492440
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
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 5 7 25 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 1 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. 32.61 24.46 24.46*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
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= -0.914E-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 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 104.65 706.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
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
non-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 24
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.60542567 0.00118961 0.84740023
0.16723249 0.37213137 0.88053529
0.82926139 0.93662791 0.52478852
0.78726619 0.22949037 0.12046788
0.58212371 0.14030515 0.02115638
0.31831042 0.56219705 0.65784584
0.97624291 0.59814319 0.28010646
0.95417302 0.61262127 0.36492371
0.17603817 0.29970261 0.94896490
0.18004587 0.42155871 0.41152190
0.37585046 0.57922192 0.62498718
0.41715852 0.99667974 0.24063771
0.93091473 0.50652523 0.73939490
0.47898294 0.75956299 0.19298522
0.24386216 0.57787033 0.28550775
0.81267872 0.21098378 0.98277441
0.51016672 0.16808318 0.98709736
0.90748094 0.58348357 0.36923161
0.82310441 0.87289055 0.44640514
0.79719552 0.26100688 0.59102871
0.21627683 0.44273314 0.37212436
0.57274479 0.91133599 0.85503217
0.57664751 0.86267543 0.49513741
0.12486309 0.52597884 0.04503018
0.19306709 0.87178519 0.43834469
0.05601951 0.15646552 0.21184855
0.21302447 0.83433589 0.45841132
0.73587133 0.57473607 0.24026985
0.56401507 0.06013973 0.78692095
0.39101920 0.01171383 0.29486551
0.56015262 0.81971314 0.51143022
0.93504534 0.54389708 0.71130071
0.61469529 0.05025760 0.94070033
0.15877142 0.47599270 0.44213321
0.24642718 0.54133095 0.32490499
0.03293255 0.14009437 0.17291471
0.17834486 0.54758821 0.95383522
0.50883001 0.81260532 0.15383096
0.71489853 0.23397646 0.17529497
0.16402773 0.57499482 0.02164704
0.79119905 0.93445052 0.63025718
0.44988894 0.57066157 0.41387733
0.43333306 0.58841548 0.60349244
position of ions in cartesian coordinates (Angst):
12.10851340 0.01784415 12.71100345
3.34464980 5.58197055 13.20802935
16.58522780 14.04941865 7.87182780
15.74532380 3.44235555 1.80701820
11.64247420 2.10457725 0.31734570
6.36620840 8.43295575 9.86768760
19.52485820 8.97214785 4.20159690
19.08346040 9.18931905 5.47385565
3.52076340 4.49553915 14.23447350
3.60091740 6.32338065 6.17282850
7.51700920 8.68832880 9.37480770
8.34317040 14.95019610 3.60956565
18.61829460 7.59787845 11.09092350
9.57965880 11.39344485 2.89477830
4.87724320 8.66805495 4.28261625
16.25357440 3.16475670 14.74161615
10.20333440 2.52124770 14.80646040
18.14961880 8.75225355 5.53847415
16.46208820 13.09335825 6.69607710
15.94391040 3.91510320 8.86543065
4.32553660 6.64099710 5.58186540
11.45489580 13.67003985 12.82548255
11.53295020 12.94013145 7.42706115
2.49726180 7.88968260 0.67545270
3.86134180 13.07677785 6.57517035
1.12039020 2.34698280 3.17772825
4.26048940 12.51503835 6.87616980
14.71742660 8.62104105 3.60404775
11.28030140 0.90209595 11.80381425
7.82038400 0.17570745 4.42298265
11.20305240 12.29569710 7.67145330
18.70090680 8.15845620 10.66951065
12.29390580 0.75386400 14.11050495
3.17542840 7.13989050 6.63199815
4.92854360 8.11996425 4.87357485
0.65865100 2.10141555 2.59372065
3.56689720 8.21382315 14.30752830
10.17660020 12.18907980 2.30746440
14.29797060 3.50964690 2.62942455
3.28055460 8.62492230 0.32470560
15.82398100 14.01675780 9.45385770
8.99777880 8.55992355 6.20815995
8.66666120 8.82623220 9.05238660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 222026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4022. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 132. kBytes
wavefun : 26298. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 111.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1505
Maximum index for augmentation-charges 1143 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7433629E+03 (-0.2569713E+04)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4297.49012227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03477443
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.00663945
eigenvalues EBANDS = -568.11465063
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.36288028 eV
energy without entropy = 743.36951973 energy(sigma->0) = 743.36509343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6431911E+03 (-0.6188178E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4297.49012227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03477443
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.00360344
eigenvalues EBANDS = -1211.30877793
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.17178899 eV
energy without entropy = 100.17539243 energy(sigma->0) = 100.17299014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2478162E+03 (-0.2350562E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4297.49012227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03477443
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.03356534
eigenvalues EBANDS = -1459.09505789
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.64445286 eV
energy without entropy = -147.61088752 energy(sigma->0) = -147.63326442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3240439E+02 (-0.2926051E+02)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4297.49012227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03477443
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.07030184
eigenvalues EBANDS = -1491.46271454
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.04884602 eV
energy without entropy = -179.97854418 energy(sigma->0) = -180.02541207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1458692E+01 (-0.1440525E+01)
number of electron 110.9999935 magnetization
augmentation part 4.7479773 magnetization
Broyden mixing:
rms(total) = 0.31847E+01 rms(broyden)= 0.31797E+01
rms(prec ) = 0.37221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4297.49012227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.03477443
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.06882198
eigenvalues EBANDS = -1492.92288617
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.50753779 eV
energy without entropy = -181.43871580 energy(sigma->0) = -181.48459713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2485700E+02 (-0.2104796E+02)
number of electron 110.9999929 magnetization
augmentation part 2.4949657 magnetization
Broyden mixing:
rms(total) = 0.46067E+01 rms(broyden)= 0.46013E+01
rms(prec ) = 0.56465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3826
0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4502.23080862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.82035138
PAW double counting = 4813.17245855 -4743.51141433
entropy T*S EENTRO = -0.12030936
eigenvalues EBANDS = -1323.69700302
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.36454221 eV
energy without entropy = -206.24423284 energy(sigma->0) = -206.32443908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4255446E+02 (-0.4802427E+01)
number of electron 110.9999955 magnetization
augmentation part 3.6862454 magnetization
Broyden mixing:
rms(total) = 0.21401E+01 rms(broyden)= 0.21319E+01
rms(prec ) = 0.26044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4453
0.5990 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4441.94836623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.19843980
PAW double counting = 5012.80893993 -4942.56374114
entropy T*S EENTRO = -0.04959114
eigenvalues EBANDS = -1340.45794498
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.81008056 eV
energy without entropy = -163.76048942 energy(sigma->0) = -163.79355018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4130445E+01 (-0.1545181E+01)
number of electron 110.9999950 magnetization
augmentation part 3.8554458 magnetization
Broyden mixing:
rms(total) = 0.21780E+01 rms(broyden)= 0.21763E+01
rms(prec ) = 0.27853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
0.7213 0.3313 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4448.32880772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.05224055
PAW double counting = 5282.25401718 -5212.10657787
entropy T*S EENTRO = -0.19790338
eigenvalues EBANDS = -1330.55478761
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.67963566 eV
energy without entropy = -159.48173228 energy(sigma->0) = -159.61366787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2600779E+01 (-0.4066992E+01)
number of electron 110.9999958 magnetization
augmentation part 3.3410366 magnetization
Broyden mixing:
rms(total) = 0.17468E+01 rms(broyden)= 0.17438E+01
rms(prec ) = 0.21641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
0.9339 0.3067 0.3067 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4468.05897099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.24145043
PAW double counting = 5458.22341084 -5388.18846218
entropy T*S EENTRO = -0.06314152
eigenvalues EBANDS = -1309.43532653
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.07885677 eV
energy without entropy = -157.01571525 energy(sigma->0) = -157.05780959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1083266E+01 (-0.5767695E+00)
number of electron 110.9999912 magnetization
augmentation part 3.0778882 magnetization
Broyden mixing:
rms(total) = 0.28402E+01 rms(broyden)= 0.28337E+01
rms(prec ) = 0.35213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
1.1909 0.3742 0.2649 0.1497 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4475.38959129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.03357876
PAW double counting = 5697.02499562 -5626.94406894
entropy T*S EENTRO = 0.10492855
eigenvalues EBANDS = -1304.19414846
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.16212256 eV
energy without entropy = -158.26705111 energy(sigma->0) = -158.19709874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2981706E+01 (-0.4066408E+00)
number of electron 110.9999954 magnetization
augmentation part 3.7671320 magnetization
Broyden mixing:
rms(total) = 0.13531E+01 rms(broyden)= 0.13467E+01
rms(prec ) = 0.16595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
1.3600 0.5691 0.4082 0.1747 0.1517 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4477.71588436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.63627587
PAW double counting = 5908.52788927 -5838.37437585
entropy T*S EENTRO = -0.25372571
eigenvalues EBANDS = -1299.20277918
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.18041677 eV
energy without entropy = -154.92669107 energy(sigma->0) = -155.09584154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1501531E+01 (-0.1029010E+01)
number of electron 110.9999957 magnetization
augmentation part 3.5318979 magnetization
Broyden mixing:
rms(total) = 0.95386E+00 rms(broyden)= 0.94948E+00
rms(prec ) = 0.11938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
1.5524 0.5527 0.5527 0.2722 0.1672 0.1459 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4489.64937298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.58451730
PAW double counting = 6075.75650545 -6005.60019297
entropy T*S EENTRO = -0.27092033
eigenvalues EBANDS = -1286.70160591
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.67888626 eV
energy without entropy = -153.40796592 energy(sigma->0) = -153.58857948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6500603E+00 (-0.7886100E+00)
number of electron 110.9999951 magnetization
augmentation part 3.9192809 magnetization
Broyden mixing:
rms(total) = 0.17949E+01 rms(broyden)= 0.17921E+01
rms(prec ) = 0.23641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5308
1.9740 0.6741 0.6741 0.3500 0.1495 0.1495 0.1684 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4491.51707499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.03968424
PAW double counting = 6215.18683654 -6144.93663894
entropy T*S EENTRO = -0.26628027
eigenvalues EBANDS = -1286.03765635
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.32894658 eV
energy without entropy = -154.06266631 energy(sigma->0) = -154.24018649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4528382E+00 (-0.1384657E+01)
number of electron 110.9999947 magnetization
augmentation part 3.4104611 magnetization
Broyden mixing:
rms(total) = 0.19580E+01 rms(broyden)= 0.19535E+01
rms(prec ) = 0.26249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
2.0794 0.8668 0.4838 0.4540 0.1787 0.1787 0.1520 0.1520 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4510.15367831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.26979571
PAW double counting = 6425.69224096 -6355.48695414
entropy T*S EENTRO = -0.05945194
eigenvalues EBANDS = -1268.34024381
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.87610834 eV
energy without entropy = -153.81665640 energy(sigma->0) = -153.85629103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1011421E+01 (-0.3351428E+00)
number of electron 110.9999956 magnetization
augmentation part 3.3739517 magnetization
Broyden mixing:
rms(total) = 0.11297E+01 rms(broyden)= 0.11289E+01
rms(prec ) = 0.15136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
2.1252 0.9845 0.4674 0.4674 0.1952 0.1952 0.1498 0.1498 0.1067 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.71604855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41637706
PAW double counting = 6479.35629191 -6409.11835673
entropy T*S EENTRO = -0.26112126
eigenvalues EBANDS = -1265.74401306
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.86468744 eV
energy without entropy = -152.60356617 energy(sigma->0) = -152.77764702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2798438E+00 (-0.2405003E+00)
number of electron 110.9999945 magnetization
augmentation part 3.4152897 magnetization
Broyden mixing:
rms(total) = 0.10337E+01 rms(broyden)= 0.10278E+01
rms(prec ) = 0.13663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
2.1525 1.0505 0.4470 0.4470 0.3183 0.1561 0.1561 0.1529 0.1183 0.1183
0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.43045877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41217137
PAW double counting = 6505.90144365 -6435.62721384
entropy T*S EENTRO = -0.20468829
eigenvalues EBANDS = -1265.83828098
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.58484366 eV
energy without entropy = -152.38015538 energy(sigma->0) = -152.51661423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3086313E+00 (-0.1720789E+00)
number of electron 110.9999949 magnetization
augmentation part 3.2132979 magnetization
Broyden mixing:
rms(total) = 0.77004E+00 rms(broyden)= 0.76744E+00
rms(prec ) = 0.10160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
2.1807 1.2235 0.4734 0.4734 0.2163 0.2163 0.2124 0.2124 0.1507 0.1507
0.0981 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.63602845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.43194916
PAW double counting = 6516.86603018 -6446.59087236
entropy T*S EENTRO = -0.20322703
eigenvalues EBANDS = -1264.34624704
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.27621235 eV
energy without entropy = -152.07298532 energy(sigma->0) = -152.20847000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8168266E-01 (-0.1895340E+00)
number of electron 110.9999954 magnetization
augmentation part 3.5200762 magnetization
Broyden mixing:
rms(total) = 0.85475E+00 rms(broyden)= 0.85322E+00
rms(prec ) = 0.11080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4690
2.1942 1.3269 0.4663 0.4663 0.3525 0.3525 0.1558 0.1558 0.1648 0.1648
0.1066 0.1066 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.06726135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39627254
PAW double counting = 6528.06212120 -6457.73751345
entropy T*S EENTRO = -0.12320556
eigenvalues EBANDS = -1266.09049157
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.35789500 eV
energy without entropy = -152.23468945 energy(sigma->0) = -152.31682648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4881485E-01 (-0.1268252E+00)
number of electron 110.9999948 magnetization
augmentation part 3.6516235 magnetization
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10040E+01
rms(prec ) = 0.12800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
2.1946 1.3393 0.6030 0.6030 0.4139 0.3055 0.1912 0.1912 0.1491 0.1491
0.1511 0.0995 0.0995 0.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4510.33094855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35189429
PAW double counting = 6535.33978017 -6464.98902098
entropy T*S EENTRO = -0.30173513
eigenvalues EBANDS = -1266.58123315
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.30908015 eV
energy without entropy = -152.00734502 energy(sigma->0) = -152.20850177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2743675E+00 (-0.1167144E+00)
number of electron 110.9999947 magnetization
augmentation part 3.5124614 magnetization
Broyden mixing:
rms(total) = 0.48660E+00 rms(broyden)= 0.48469E+00
rms(prec ) = 0.63634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4613
2.2469 1.4009 0.6271 0.6271 0.3451 0.3451 0.2611 0.1745 0.1745 0.1522
0.1522 0.1466 0.0985 0.0985 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4510.85912502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.34383212
PAW double counting = 6540.48537054 -6470.14155601
entropy T*S EENTRO = -0.46829630
eigenvalues EBANDS = -1265.59712113
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.03471261 eV
energy without entropy = -151.56641631 energy(sigma->0) = -151.87861384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6120599E-01 (-0.6894987E-01)
number of electron 110.9999950 magnetization
augmentation part 3.4594510 magnetization
Broyden mixing:
rms(total) = 0.64251E+00 rms(broyden)= 0.64219E+00
rms(prec ) = 0.85787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4570
2.2503 1.3843 0.5809 0.5809 0.5423 0.4257 0.2270 0.2270 0.1867 0.1867
0.1510 0.1510 0.1525 0.0976 0.0976 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.44033053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35455884
PAW double counting = 6542.33873235 -6471.97980030
entropy T*S EENTRO = -0.28509134
eigenvalues EBANDS = -1265.28617082
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.09591860 eV
energy without entropy = -151.81082726 energy(sigma->0) = -152.00088815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1770947E-01 (-0.1288595E+00)
number of electron 110.9999942 magnetization
augmentation part 3.3668704 magnetization
Broyden mixing:
rms(total) = 0.78083E+00 rms(broyden)= 0.77930E+00
rms(prec ) = 0.99622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.2676 1.4661 0.6254 0.6254 0.5773 0.4124 0.2607 0.2607 0.1746 0.1746
0.1510 0.1510 0.1394 0.0971 0.0971 0.0946 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.62441897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.37948275
PAW double counting = 6544.65022484 -6474.28640281
entropy T*S EENTRO = -0.48324180
eigenvalues EBANDS = -1264.91603634
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.07820913 eV
energy without entropy = -151.59496733 energy(sigma->0) = -151.91712853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5653548E-01 (-0.5593859E-01)
number of electron 110.9999950 magnetization
augmentation part 3.5842074 magnetization
Broyden mixing:
rms(total) = 0.38861E+00 rms(broyden)= 0.38617E+00
rms(prec ) = 0.48466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
2.3077 1.6898 0.8295 0.8295 0.5966 0.4887 0.4319 0.2759 0.2759 0.1816
0.1816 0.1501 0.1501 0.1390 0.1167 0.0979 0.0979 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4510.98220878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35075428
PAW double counting = 6547.22472101 -6476.84456365
entropy T*S EENTRO = -0.44840478
eigenvalues EBANDS = -1265.52415493
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.02167365 eV
energy without entropy = -151.57326887 energy(sigma->0) = -151.87220539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2638676E+00 (-0.1928526E+00)
number of electron 110.9999945 magnetization
augmentation part 3.4326757 magnetization
Broyden mixing:
rms(total) = 0.10173E+01 rms(broyden)= 0.10164E+01
rms(prec ) = 0.13332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5017
2.3424 1.6593 0.9975 0.9975 0.5841 0.5841 0.3587 0.3587 0.2302 0.2302
0.1860 0.1860 0.1501 0.1501 0.1429 0.0979 0.0979 0.1099 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.19079093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36013750
PAW double counting = 6548.60892948 -6478.21502229
entropy T*S EENTRO = -0.28660251
eigenvalues EBANDS = -1264.76437566
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.28554121 eV
energy without entropy = -151.99893871 energy(sigma->0) = -152.19000704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2625037E+00 (-0.9177492E-01)
number of electron 110.9999950 magnetization
augmentation part 3.6024277 magnetization
Broyden mixing:
rms(total) = 0.53126E+00 rms(broyden)= 0.52925E+00
rms(prec ) = 0.69624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
2.3418 1.6455 1.1033 1.1033 0.5382 0.5382 0.4122 0.4122 0.2454 0.2454
0.2028 0.1843 0.1843 0.1498 0.1498 0.1452 0.0980 0.0980 0.1099 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.27876722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.38969636
PAW double counting = 6545.88783763 -6475.48350240
entropy T*S EENTRO = -0.49823000
eigenvalues EBANDS = -1265.24225507
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.02303751 eV
energy without entropy = -151.52480751 energy(sigma->0) = -151.85696084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3522590E-01 (-0.2116637E-01)
number of electron 110.9999952 magnetization
augmentation part 3.5737176 magnetization
Broyden mixing:
rms(total) = 0.41490E+00 rms(broyden)= 0.41465E+00
rms(prec ) = 0.50842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.1504 2.1504 1.7145 0.8276 0.7062 0.7062 0.5719 0.5719 0.3280 0.2840
0.2509 0.2509 0.1866 0.1866 0.1499 0.1499 0.1439 0.0980 0.0980 0.1101
0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4511.53820845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35278784
PAW double counting = 6543.97751850 -6473.57174736
entropy T*S EENTRO = -0.40012514
eigenvalues EBANDS = -1265.08067199
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.05826340 eV
energy without entropy = -151.65813826 energy(sigma->0) = -151.92488836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1262586E-01 (-0.1050787E-01)
number of electron 110.9999951 magnetization
augmentation part 3.4374442 magnetization
Broyden mixing:
rms(total) = 0.32332E+00 rms(broyden)= 0.32238E+00
rms(prec ) = 0.43153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
2.3256 2.3256 1.3457 0.8860 0.8860 0.5653 0.5653 0.5728 0.4349 0.2935
0.2935 0.2493 0.2493 0.1867 0.1867 0.1499 0.1499 0.1438 0.0980 0.0980
0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.66912869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39243494
PAW double counting = 6541.56007841 -6471.15601381
entropy T*S EENTRO = -0.41078255
eigenvalues EBANDS = -1263.96440904
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.04563754 eV
energy without entropy = -151.63485500 energy(sigma->0) = -151.90871003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3627572E-02 (-0.9027409E-02)
number of electron 110.9999949 magnetization
augmentation part 3.4597583 magnetization
Broyden mixing:
rms(total) = 0.61324E-01 rms(broyden)= 0.60410E-01
rms(prec ) = 0.82848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5537
2.3362 2.3362 1.1599 0.9991 0.9991 0.5511 0.5511 0.5455 0.4725 0.4725
0.3253 0.2961 0.2494 0.2494 0.1867 0.1867 0.1499 0.1499 0.1439 0.0980
0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.42380264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36385727
PAW double counting = 6539.04044997 -6468.63082342
entropy T*S EENTRO = -0.45460524
eigenvalues EBANDS = -1264.14652424
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.04926511 eV
energy without entropy = -151.59465987 energy(sigma->0) = -151.89773003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1475596E-01 (-0.1577289E-02)
number of electron 110.9999948 magnetization
augmentation part 3.4287375 magnetization
Broyden mixing:
rms(total) = 0.18053E+00 rms(broyden)= 0.18025E+00
rms(prec ) = 0.22907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5947
2.5951 2.3817 1.2263 1.0797 1.0797 0.6544 0.6544 0.5997 0.5997 0.5497
0.5497 0.3052 0.3052 0.2498 0.2498 0.1867 0.1867 0.1499 0.1499 0.1439
0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.58904841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36026173
PAW double counting = 6538.76157102 -6468.35087278
entropy T*S EENTRO = -0.43168050
eigenvalues EBANDS = -1264.01643533
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.06402108 eV
energy without entropy = -151.63234058 energy(sigma->0) = -151.92012758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2368643E-02 (-0.5266492E-03)
number of electron 110.9999949 magnetization
augmentation part 3.4271924 magnetization
Broyden mixing:
rms(total) = 0.13098E+00 rms(broyden)= 0.13083E+00
rms(prec ) = 0.17575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
3.2310 2.2317 1.3505 1.3505 1.3225 0.7990 0.7990 0.5825 0.5825 0.5692
0.4959 0.4959 0.3064 0.3064 0.2497 0.2497 0.1867 0.1867 0.1499 0.1499
0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.75009813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36713253
PAW double counting = 6538.25417732 -6467.83939497
entropy T*S EENTRO = -0.41362773
eigenvalues EBANDS = -1263.88202465
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.06165243 eV
energy without entropy = -151.64802470 energy(sigma->0) = -151.92377652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7846943E-02 (-0.1659062E-02)
number of electron 110.9999948 magnetization
augmentation part 3.4351953 magnetization
Broyden mixing:
rms(total) = 0.93289E-01 rms(broyden)= 0.93190E-01
rms(prec ) = 0.11657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
3.6514 2.3310 1.6678 1.2444 1.2444 0.9943 0.6913 0.6913 0.5812 0.5812
0.5561 0.5139 0.5139 0.3062 0.3062 0.2497 0.2497 0.1867 0.1867 0.1499
0.1499 0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.79014065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36746795
PAW double counting = 6537.08322594 -6466.66631166
entropy T*S EENTRO = -0.42294513
eigenvalues EBANDS = -1263.84297902
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.06949938 eV
energy without entropy = -151.64655424 energy(sigma->0) = -151.92851766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3094427E-02 (-0.1535807E-02)
number of electron 110.9999950 magnetization
augmentation part 3.4449084 magnetization
Broyden mixing:
rms(total) = 0.86920E-01 rms(broyden)= 0.86504E-01
rms(prec ) = 0.10986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
3.9518 2.4532 2.0379 1.2879 1.2879 0.9308 0.8884 0.8884 0.5807 0.5807
0.5443 0.4883 0.4883 0.3869 0.3060 0.3060 0.2497 0.2497 0.1867 0.1867
0.1499 0.1499 0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.90179033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36450473
PAW double counting = 6535.97982498 -6465.56414648
entropy T*S EENTRO = -0.40980338
eigenvalues EBANDS = -1263.74336651
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.07259380 eV
energy without entropy = -151.66279042 energy(sigma->0) = -151.93599267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2637668E-02 (-0.3082152E-03)
number of electron 110.9999949 magnetization
augmentation part 3.4442298 magnetization
Broyden mixing:
rms(total) = 0.24693E-01 rms(broyden)= 0.24615E-01
rms(prec ) = 0.30959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
4.3589 2.4806 1.9440 1.5912 1.3546 1.3546 0.8557 0.7215 0.7215 0.5791
0.5791 0.5210 0.4900 0.4900 0.4290 0.3059 0.3059 0.2497 0.2497 0.1867
0.1867 0.1499 0.1499 0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.91820562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.36190333
PAW double counting = 6535.63980025 -6465.22481503
entropy T*S EENTRO = -0.42660957
eigenvalues EBANDS = -1263.70948802
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.07523147 eV
energy without entropy = -151.64862190 energy(sigma->0) = -151.93302828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3299112E-02 (-0.2459561E-03)
number of electron 110.9999949 magnetization
augmentation part 3.4467956 magnetization
Broyden mixing:
rms(total) = 0.56159E-01 rms(broyden)= 0.56056E-01
rms(prec ) = 0.75574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
4.4507 2.5835 2.1295 1.5283 1.4170 1.4170 0.8208 0.8208 0.7404 0.7404
0.5794 0.5794 0.4839 0.4839 0.4719 0.4719 0.3060 0.3060 0.2497 0.2497
0.1867 0.1867 0.1499 0.1499 0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.88968927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35752200
PAW double counting = 6535.77832651 -6465.36373100
entropy T*S EENTRO = -0.42493981
eigenvalues EBANDS = -1263.73820220
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.07853058 eV
energy without entropy = -151.65359078 energy(sigma->0) = -151.93688398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9053961E-03 (-0.4688017E-03)
number of electron 110.9999949 magnetization
augmentation part 3.4536303 magnetization
Broyden mixing:
rms(total) = 0.43788E-01 rms(broyden)= 0.43649E-01
rms(prec ) = 0.57924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
5.1983 2.6744 2.1993 1.8626 1.3936 1.3936 1.0710 1.0710 0.7865 0.6786
0.6786 0.5794 0.5794 0.4804 0.4804 0.4842 0.4842 0.3060 0.3060 0.2497
0.2497 0.1867 0.1867 0.1499 0.1499 0.1439 0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.88748612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35657237
PAW double counting = 6536.29820322 -6465.88431651
entropy T*S EENTRO = -0.43901521
eigenvalues EBANDS = -1263.72557693
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.07943598 eV
energy without entropy = -151.64042077 energy(sigma->0) = -151.93309758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8562031E-03 (-0.7002886E-04)
number of electron 110.9999949 magnetization
augmentation part 3.4539082 magnetization
Broyden mixing:
rms(total) = 0.30355E-01 rms(broyden)= 0.30347E-01
rms(prec ) = 0.38076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
5.8288 2.6564 2.6045 1.7807 1.3996 1.3996 1.4854 0.8356 0.8356 0.7498
0.7498 0.5793 0.5793 0.5913 0.4852 0.4852 0.4539 0.4539 0.3060 0.3060
0.2497 0.2497 0.1867 0.1867 0.1499 0.1499 0.1439 0.0980 0.0980 0.1101
0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.86500830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35398532
PAW double counting = 6536.41389624 -6466.00003961
entropy T*S EENTRO = -0.43248536
eigenvalues EBANDS = -1263.75282366
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.08029218 eV
energy without entropy = -151.64780682 energy(sigma->0) = -151.93613040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4464845E-03 (-0.3995939E-04)
number of electron 110.9999949 magnetization
augmentation part 3.4489217 magnetization
Broyden mixing:
rms(total) = 0.12421E-01 rms(broyden)= 0.12384E-01
rms(prec ) = 0.15835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
6.3229 3.2523 2.3298 2.0366 1.4343 1.4343 1.3730 0.9034 0.9034 0.7562
0.7562 0.7702 0.5791 0.5791 0.5801 0.4836 0.4836 0.4648 0.4648 0.3060
0.3060 0.2497 0.2497 0.1867 0.1867 0.1499 0.1499 0.1439 0.0980 0.0980
0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.89838533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35330239
PAW double counting = 6536.71602231 -6466.30245249
entropy T*S EENTRO = -0.43378937
eigenvalues EBANDS = -1263.71761937
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.08073867 eV
energy without entropy = -151.64694929 energy(sigma->0) = -151.93614221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6338076E-03 (-0.1579584E-04)
number of electron 110.9999949 magnetization
augmentation part 3.4484010 magnetization
Broyden mixing:
rms(total) = 0.10433E-01 rms(broyden)= 0.10403E-01
rms(prec ) = 0.13568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
6.8414 3.4359 2.2364 2.2364 1.4398 1.4398 1.2230 1.2230 0.9810 0.7891
0.7891 0.7072 0.7072 0.5790 0.5790 0.5643 0.4841 0.4841 0.4678 0.4678
0.3060 0.3060 0.2497 0.2497 0.1867 0.1867 0.1499 0.1499 0.1439 0.0980
0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.88638149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35045256
PAW double counting = 6536.78145018 -6466.36778394
entropy T*S EENTRO = -0.43290046
eigenvalues EBANDS = -1263.72839252
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.08137247 eV
energy without entropy = -151.64847201 energy(sigma->0) = -151.93707232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2204275E-03 (-0.7285024E-05)
number of electron 110.9999949 magnetization
augmentation part 3.4477089 magnetization
Broyden mixing:
rms(total) = 0.38646E-02 rms(broyden)= 0.38301E-02
rms(prec ) = 0.50365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
7.3160 3.7218 2.2702 2.2702 1.7029 1.4351 1.4351 1.1797 1.1797 0.7754
0.7754 0.8220 0.8220 0.5790 0.5790 0.6693 0.5758 0.4843 0.4843 0.4687
0.4687 0.3060 0.3060 0.2497 0.2497 0.1867 0.1867 0.1499 0.1499 0.1439
0.0980 0.0980 0.1101 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 529.72344117
-Hartree energ DENC = -4512.88291730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.34995993
PAW double counting = 6536.74478623 -6466.33101111
entropy T*S EENTRO = -0.43381601
eigenvalues EBANDS = -1263.73077782
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.08159290 eV
energy without entropy = -151.64777689 energy(sigma->0) = -151.93698757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------