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 20:23:53
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 0.776 0.846 0.677- 2 2.23
2 0.818 0.952 0.765- 1 2.23
3 0.947 0.019 0.377-
4 0.222 0.511 0.335- 6 1.47 12 1.62
5 0.686 0.029 0.148- 24 1.54
6 0.165 0.529 0.394- 4 1.47
7 0.005 0.273 0.651- 21 0.98
8 0.450 0.396 0.289- 13 0.97
9 0.551 0.982 0.524-
10 0.663 0.456 0.561- 32 0.99
11 0.941 0.717 0.092- 37 1.00
12 0.294 0.463 0.320- 25 0.99 4 1.62
13 0.466 0.410 0.230- 8 0.97
14 0.202 0.941 0.282- 40 1.15
15 0.154 0.492 0.741-
16 0.703 0.066 0.358- 27 0.73
17 0.588 0.362 0.781- 33 0.76
18 0.002 0.410 0.121- 38 1.07
19 0.940 0.526 0.573-
20 0.595 0.309 0.134- 34 0.76
21 0.957 0.269 0.637- 7 0.98
22 0.316 0.180 0.011-
23 0.528 0.239 0.677- 41 1.15
24 0.722 0.106 0.197- 5 1.54
25 0.341 0.440 0.318- 12 0.99
26 0.663 0.533 0.015-
27 0.724 0.089 0.391- 16 0.73
28 0.164 0.007 0.632- 43 1.15
29 0.988 0.604 0.003-
30 0.679 0.676 0.325- 42 1.15
31 0.025 0.226 0.997- 39 1.05
32 0.642 0.403 0.532- 10 0.99
33 0.572 0.324 0.807- 17 0.76
34 0.623 0.304 0.100- 20 0.76
35 0.125 0.491 0.777-
36 0.509 0.858 0.884-
37 0.944 0.778 0.065- 11 1.00
38 0.011 0.353 0.080- 18 1.07 39 1.24
39 0.020 0.284 0.036- 31 1.05 38 1.24
40 0.153 0.979 0.290- 14 1.15
41 0.584 0.250 0.675- 23 1.15
42 0.656 0.710 0.263- 30 1.15
43 0.135 0.995 0.697- 28 1.15
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)
0.775538970 0.845821170 0.676762100
0.817560050 0.951715680 0.765257510
0.946953130 0.018571170 0.376973060
0.222441800 0.510874960 0.335446970
0.686377470 0.028754990 0.147898550
0.164916400 0.529388190 0.394075690
0.005019860 0.273007610 0.650795020
0.449543690 0.395731540 0.288773850
0.551004210 0.982298550 0.524087240
0.662859430 0.456182880 0.560505730
0.941408700 0.717023280 0.091731280
0.294201770 0.463360150 0.320471920
0.466294600 0.409883010 0.229635710
0.201774800 0.940730960 0.281909030
0.153666900 0.491784060 0.740565520
0.703012330 0.066279800 0.357831750
0.587677540 0.361864210 0.780644910
0.001558570 0.410326790 0.121181870
0.939859550 0.525780930 0.573259690
0.595019580 0.309153460 0.134492370
0.957206890 0.268974180 0.636505470
0.316455350 0.179730580 0.010914720
0.527706950 0.239330240 0.676610710
0.721827260 0.106072690 0.196818220
0.340537730 0.440291750 0.318015330
0.662732330 0.532840280 0.014648410
0.724037250 0.088632640 0.390502980
0.164266330 0.006957420 0.631858690
0.987674960 0.603789840 0.002986720
0.678943050 0.675840780 0.324996280
0.024898790 0.226193990 0.996719190
0.641892170 0.403279590 0.532206240
0.571527300 0.324187470 0.806521370
0.622585360 0.303521750 0.099941260
0.125336430 0.491079260 0.777009710
0.509416780 0.858385180 0.883672230
0.944316800 0.777958060 0.064977340
0.010537010 0.353251140 0.079539700
0.019660800 0.284091150 0.035804080
0.152533740 0.979372680 0.289837840
0.584423490 0.250322010 0.675290220
0.655949510 0.709670990 0.263393430
0.134569070 0.994597070 0.696570910
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)
0.77553897 0.84582117 0.67676210
0.81756005 0.95171568 0.76525751
0.94695313 0.01857117 0.37697306
0.22244180 0.51087496 0.33544697
0.68637747 0.02875499 0.14789855
0.16491640 0.52938819 0.39407569
0.00501986 0.27300761 0.65079502
0.44954369 0.39573154 0.28877385
0.55100421 0.98229855 0.52408724
0.66285943 0.45618288 0.56050573
0.94140870 0.71702328 0.09173128
0.29420177 0.46336015 0.32047192
0.46629460 0.40988301 0.22963571
0.20177480 0.94073096 0.28190903
0.15366690 0.49178406 0.74056552
0.70301233 0.06627980 0.35783175
0.58767754 0.36186421 0.78064491
0.00155857 0.41032679 0.12118187
0.93985955 0.52578093 0.57325969
0.59501958 0.30915346 0.13449237
0.95720689 0.26897418 0.63650547
0.31645535 0.17973058 0.01091472
0.52770695 0.23933024 0.67661071
0.72182726 0.10607269 0.19681822
0.34053773 0.44029175 0.31801533
0.66273233 0.53284028 0.01464841
0.72403725 0.08863264 0.39050298
0.16426633 0.00695742 0.63185869
0.98767496 0.60378984 0.00298672
0.67894305 0.67584078 0.32499628
0.02489879 0.22619399 0.99671919
0.64189217 0.40327959 0.53220624
0.57152730 0.32418747 0.80652137
0.62258536 0.30352175 0.09994126
0.12533643 0.49107926 0.77700971
0.50941678 0.85838518 0.88367223
0.94431680 0.77795806 0.06497734
0.01053701 0.35325114 0.07953970
0.01966080 0.28409115 0.03580408
0.15253374 0.97937268 0.28983784
0.58442349 0.25032201 0.67529022
0.65594951 0.70967099 0.26339343
0.13456907 0.99459707 0.69657091
position of ions in cartesian coordinates (Angst):
15.51077940 12.68731755 10.15143150
16.35120100 14.27573520 11.47886265
18.93906260 0.27856755 5.65459590
4.44883600 7.66312440 5.03170455
13.72754940 0.43132485 2.21847825
3.29832800 7.94082285 5.91113535
0.10039720 4.09511415 9.76192530
8.99087380 5.93597310 4.33160775
11.02008420 14.73447825 7.86130860
13.25718860 6.84274320 8.40758595
18.82817400 10.75534920 1.37596920
5.88403540 6.95040225 4.80707880
9.32589200 6.14824515 3.44453565
4.03549600 14.11096440 4.22863545
3.07333800 7.37676090 11.10848280
14.06024660 0.99419700 5.36747625
11.75355080 5.42796315 11.70967365
0.03117140 6.15490185 1.81772805
18.79719100 7.88671395 8.59889535
11.90039160 4.63730190 2.01738555
19.14413780 4.03461270 9.54758205
6.32910700 2.69595870 0.16372080
10.55413900 3.58995360 10.14916065
14.43654520 1.59109035 2.95227330
6.81075460 6.60437625 4.77022995
13.25464660 7.99260420 0.21972615
14.48074500 1.32948960 5.85754470
3.28532660 0.10436130 9.47788035
19.75349920 9.05684760 0.04480080
13.57886100 10.13761170 4.87494420
0.49797580 3.39290985 14.95078785
12.83784340 6.04919385 7.98309360
11.43054600 4.86281205 12.09782055
12.45170720 4.55282625 1.49911890
2.50672860 7.36618890 11.65514565
10.18833560 12.87577770 13.25508345
18.88633600 11.66937090 0.97466010
0.21074020 5.29876710 1.19309550
0.39321600 4.26136725 0.53706120
3.05067480 14.69059020 4.34756760
11.68846980 3.75483015 10.12935330
13.11899020 10.64506485 3.95090145
2.69138140 14.91895605 10.44856365
--------------------------------------------------------------------------------------------------------
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 222019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. 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 1494
Maximum index for augmentation-charges 1154 (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 : 192
total energy-change (2. order) : 0.6666416E+03 (-0.2630899E+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 = -165.02654505
-Hartree energ DENC = -3617.36175582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.08905967
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.00012772
eigenvalues EBANDS = -626.27511609
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.64159201 eV
energy without entropy = 666.64171973 energy(sigma->0) = 666.64163459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5834499E+03 (-0.5619913E+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 = -165.02654505
-Hartree energ DENC = -3617.36175582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.08905967
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.00057057
eigenvalues EBANDS = -1209.72569545
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.19171095 eV
energy without entropy = 83.19114038 energy(sigma->0) = 83.19152076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2323099E+03 (-0.2094727E+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 = -165.02654505
-Hartree energ DENC = -3617.36175582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.08905967
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.10308611
eigenvalues EBANDS = -1442.13812949
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11820755 eV
energy without entropy = -149.22129366 energy(sigma->0) = -149.15256959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2790411E+02 (-0.2696032E+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 = -165.02654505
-Hartree energ DENC = -3617.36175582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.08905967
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.15043090
eigenvalues EBANDS = -1470.08958806
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.02232134 eV
energy without entropy = -177.17275224 energy(sigma->0) = -177.07246497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5927339E+00 (-0.5871642E+00)
number of electron 110.9999981 magnetization
augmentation part 5.2973595 magnetization
Broyden mixing:
rms(total) = 0.34813E+01 rms(broyden)= 0.34780E+01
rms(prec ) = 0.41294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3617.36175582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.08905967
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.12299375
eigenvalues EBANDS = -1470.65488477
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.61505519 eV
energy without entropy = -177.73804894 energy(sigma->0) = -177.65605311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3935961E+02 (-0.2042623E+02)
number of electron 110.9999969 magnetization
augmentation part 0.7119453 magnetization
Broyden mixing:
rms(total) = 0.66358E+01 rms(broyden)= 0.66271E+01
rms(prec ) = 0.81002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3873.53884405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.35565250
PAW double counting = 4740.20352391 -4671.05763833
entropy T*S EENTRO = -0.00190633
eigenvalues EBANDS = -1267.38765167
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.97466702 eV
energy without entropy = -216.97276068 energy(sigma->0) = -216.97403157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5631250E+02 (-0.4457821E+01)
number of electron 110.9999982 magnetization
augmentation part 4.2723882 magnetization
Broyden mixing:
rms(total) = 0.25611E+01 rms(broyden)= 0.25450E+01
rms(prec ) = 0.32054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
0.6110 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3778.83631249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.19271258
PAW double counting = 4802.88003371 -4732.81368243
entropy T*S EENTRO = -0.00142111
eigenvalues EBANDS = -1302.53569689
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.66216966 eV
energy without entropy = -160.66074855 energy(sigma->0) = -160.66169596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.8596596E+01 (-0.8704210E+00)
number of electron 111.0000002 magnetization
augmentation part 3.2911414 magnetization
Broyden mixing:
rms(total) = 0.33949E+01 rms(broyden)= 0.33931E+01
rms(prec ) = 0.41636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3416
0.6671 0.2523 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3812.86972161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.31802343
PAW double counting = 5103.73656589 -5034.02153486
entropy T*S EENTRO = 0.06329345
eigenvalues EBANDS = -1260.74439699
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.06557372 eV
energy without entropy = -152.12886718 energy(sigma->0) = -152.08667154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3694466E+01 (-0.3698769E+00)
number of electron 110.9999998 magnetization
augmentation part 4.4853234 magnetization
Broyden mixing:
rms(total) = 0.21022E+01 rms(broyden)= 0.20995E+01
rms(prec ) = 0.26721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
0.8642 0.2663 0.2663 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3813.88595028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.59785196
PAW double counting = 5178.49006724 -5108.72826483
entropy T*S EENTRO = -0.32759170
eigenvalues EBANDS = -1255.96941667
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.37110731 eV
energy without entropy = -148.04351561 energy(sigma->0) = -148.26191008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3555939E+01 (-0.2397375E+01)
number of electron 110.9999979 magnetization
augmentation part 4.1979222 magnetization
Broyden mixing:
rms(total) = 0.17950E+01 rms(broyden)= 0.17940E+01
rms(prec ) = 0.22746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3927
1.0271 0.3306 0.3306 0.1665 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3836.04300814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12661163
PAW double counting = 5404.30449256 -5334.59732064
entropy T*S EENTRO = -0.24349903
eigenvalues EBANDS = -1231.81464118
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.81516784 eV
energy without entropy = -144.57166881 energy(sigma->0) = -144.73400150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4162781E+00 (-0.2357460E+01)
number of electron 110.9999991 magnetization
augmentation part 3.6463426 magnetization
Broyden mixing:
rms(total) = 0.19572E+01 rms(broyden)= 0.19556E+01
rms(prec ) = 0.26490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4245
1.3472 0.3662 0.3662 0.2375 0.1149 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3858.64855347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.24223250
PAW double counting = 5609.90739870 -5540.23550918
entropy T*S EENTRO = -0.11744676
eigenvalues EBANDS = -1209.99920854
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.39888977 eV
energy without entropy = -144.28144302 energy(sigma->0) = -144.35974085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1171016E+01 (-0.2005634E+01)
number of electron 110.9999952 magnetization
augmentation part 2.2479880 magnetization
Broyden mixing:
rms(total) = 0.35192E+01 rms(broyden)= 0.35113E+01
rms(prec ) = 0.43780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
1.4061 0.3859 0.2724 0.2724 0.1165 0.1165 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3877.43361643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42049138
PAW double counting = 5866.73889169 -5797.02889856
entropy T*S EENTRO = -0.25734093
eigenvalues EBANDS = -1193.46162982
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.56990570 eV
energy without entropy = -145.31256477 energy(sigma->0) = -145.48412539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4870431E+01 (-0.1465085E+01)
number of electron 110.9999971 magnetization
augmentation part 2.6781767 magnetization
Broyden mixing:
rms(total) = 0.31697E+01 rms(broyden)= 0.31627E+01
rms(prec ) = 0.39040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
1.5011 0.4388 0.2482 0.2482 0.1693 0.1693 0.0837 0.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3870.95052570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45930259
PAW double counting = 5932.90470498 -5863.07888317
entropy T*S EENTRO = -0.06126608
eigenvalues EBANDS = -1195.42500405
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.69947447 eV
energy without entropy = -140.63820839 energy(sigma->0) = -140.67905245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5604540E+00 (-0.1763887E+01)
number of electron 110.9999977 magnetization
augmentation part 3.4924711 magnetization
Broyden mixing:
rms(total) = 0.20562E+01 rms(broyden)= 0.20508E+01
rms(prec ) = 0.26956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
1.5428 0.4790 0.2912 0.2912 0.2119 0.1515 0.1003 0.1003 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3873.15694628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45684276
PAW double counting = 6014.78076695 -5944.87944521
entropy T*S EENTRO = -0.32497329
eigenvalues EBANDS = -1192.46746239
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.13902049 eV
energy without entropy = -139.81404721 energy(sigma->0) = -140.03069607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8350245E+00 (-0.5101354E+00)
number of electron 110.9999962 magnetization
augmentation part 3.3131573 magnetization
Broyden mixing:
rms(total) = 0.27579E+01 rms(broyden)= 0.27524E+01
rms(prec ) = 0.34020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
1.6078 0.7278 0.3925 0.3925 0.2524 0.1284 0.1284 0.0953 0.0622 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3875.55855058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.52826403
PAW double counting = 6067.06472327 -5997.12028888
entropy T*S EENTRO = -0.30972542
eigenvalues EBANDS = -1191.03066441
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.97404502 eV
energy without entropy = -140.66431960 energy(sigma->0) = -140.87080321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1268291E+01 (-0.1790119E+00)
number of electron 110.9999983 magnetization
augmentation part 3.9451048 magnetization
Broyden mixing:
rms(total) = 0.15836E+01 rms(broyden)= 0.15786E+01
rms(prec ) = 0.20635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4040
1.5909 1.1270 0.4796 0.3065 0.3065 0.1504 0.1504 0.1216 0.0984 0.0608
0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3869.90207440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38874654
PAW double counting = 6150.91607654 -6080.78213021
entropy T*S EENTRO = -0.09001528
eigenvalues EBANDS = -1195.68855440
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70575426 eV
energy without entropy = -139.61573897 energy(sigma->0) = -139.67574916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1575092E+00 (-0.6079364E+00)
number of electron 110.9999985 magnetization
augmentation part 4.3735216 magnetization
Broyden mixing:
rms(total) = 0.19297E+01 rms(broyden)= 0.19285E+01
rms(prec ) = 0.25292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
1.9392 1.1657 0.5589 0.3261 0.3261 0.2074 0.1381 0.1381 0.1003 0.0807
0.0599 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3865.81145872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.12641020
PAW double counting = 6187.97491191 -6117.75299755
entropy T*S EENTRO = -0.32655780
eigenvalues EBANDS = -1199.52576845
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.86326344 eV
energy without entropy = -139.53670564 energy(sigma->0) = -139.75441084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3255847E+00 (-0.1260964E+01)
number of electron 110.9999958 magnetization
augmentation part 3.7589002 magnetization
Broyden mixing:
rms(total) = 0.23802E+01 rms(broyden)= 0.23760E+01
rms(prec ) = 0.30571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4069
2.0733 1.1076 0.5591 0.3437 0.3437 0.2382 0.1298 0.1298 0.1015 0.0811
0.0719 0.0591 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3873.22563303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.53035766
PAW double counting = 6268.00540645 -6197.77834616
entropy T*S EENTRO = -0.27605723
eigenvalues EBANDS = -1192.89677281
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.18884816 eV
energy without entropy = -139.91279093 energy(sigma->0) = -140.09682909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1629938E+01 (-0.5520790E+00)
number of electron 110.9999988 magnetization
augmentation part 3.3849233 magnetization
Broyden mixing:
rms(total) = 0.20894E+01 rms(broyden)= 0.20857E+01
rms(prec ) = 0.26872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
2.1371 1.1239 0.5084 0.3602 0.3602 0.2485 0.1285 0.1285 0.0970 0.0826
0.0826 0.0572 0.0572 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3878.09483900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.84787259
PAW double counting = 6307.76953239 -6237.54896291
entropy T*S EENTRO = -0.30878586
eigenvalues EBANDS = -1186.67592475
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.55891057 eV
energy without entropy = -138.25012472 energy(sigma->0) = -138.45598195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.8663310E+00 (-0.7457582E-01)
number of electron 110.9999979 magnetization
augmentation part 3.3785801 magnetization
Broyden mixing:
rms(total) = 0.97492E+00 rms(broyden)= 0.97325E+00
rms(prec ) = 0.12667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
2.1555 1.1722 0.5224 0.3671 0.3671 0.2407 0.1367 0.1367 0.1140 0.1140
0.0892 0.0892 0.0597 0.0597 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.94019508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83903317
PAW double counting = 6330.27230432 -6260.05125368
entropy T*S EENTRO = -0.73540377
eigenvalues EBANDS = -1182.52926154
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.69257961 eV
energy without entropy = -136.95717584 energy(sigma->0) = -137.44744502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1070663E+00 (-0.7974029E-01)
number of electron 110.9999990 magnetization
augmentation part 2.8720740 magnetization
Broyden mixing:
rms(total) = 0.19368E+01 rms(broyden)= 0.19353E+01
rms(prec ) = 0.23799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
2.1544 1.1831 0.5091 0.3766 0.3766 0.2423 0.1599 0.1599 0.1175 0.1175
0.0886 0.0886 0.0611 0.0611 0.0501 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.87297877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.84991058
PAW double counting = 6339.17641477 -6268.94216366
entropy T*S EENTRO = -0.89432426
eigenvalues EBANDS = -1181.56870150
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.79964588 eV
energy without entropy = -136.90532161 energy(sigma->0) = -137.50153779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3321839E+00 (-0.6215583E-01)
number of electron 110.9999975 magnetization
augmentation part 2.9846088 magnetization
Broyden mixing:
rms(total) = 0.10770E+01 rms(broyden)= 0.10761E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3609
2.1780 1.2515 0.5634 0.3640 0.3640 0.2499 0.2499 0.1642 0.1368 0.1368
0.1017 0.0809 0.0809 0.0637 0.0637 0.0504 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.73878942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.89082425
PAW double counting = 6339.77985879 -6269.52941202
entropy T*S EENTRO = -0.94267360
eigenvalues EBANDS = -1181.37946691
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.46746194 eV
energy without entropy = -136.52478834 energy(sigma->0) = -137.15323741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3255953E-02 (-0.1239241E+00)
number of electron 110.9999980 magnetization
augmentation part 3.4645533 magnetization
Broyden mixing:
rms(total) = 0.83930E+00 rms(broyden)= 0.83786E+00
rms(prec ) = 0.10366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3565
2.1740 1.2017 0.7395 0.3428 0.3428 0.2906 0.2906 0.1954 0.1419 0.1419
0.1117 0.0823 0.0823 0.0691 0.0634 0.0634 0.0503 0.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.78346824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.72408644
PAW double counting = 6342.09640691 -6271.81418841
entropy T*S EENTRO = -0.87750350
eigenvalues EBANDS = -1182.26173616
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.46420599 eV
energy without entropy = -136.58670249 energy(sigma->0) = -137.17170482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2702130E+00 (-0.1437983E+00)
number of electron 110.9999986 magnetization
augmentation part 3.9183868 magnetization
Broyden mixing:
rms(total) = 0.12241E+01 rms(broyden)= 0.12205E+01
rms(prec ) = 0.15827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
2.1444 1.0170 1.0170 0.4089 0.4089 0.3025 0.2969 0.2969 0.1350 0.1350
0.1145 0.0903 0.0903 0.0883 0.0502 0.0599 0.0599 0.0595 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3879.24729742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.63148577
PAW double counting = 6338.20265451 -6267.90414428
entropy T*S EENTRO = -0.54707855
eigenvalues EBANDS = -1184.32223598
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.73441899 eV
energy without entropy = -137.18734044 energy(sigma->0) = -137.55205948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1149194E+00 (-0.8774384E-01)
number of electron 110.9999992 magnetization
augmentation part 3.5729750 magnetization
Broyden mixing:
rms(total) = 0.16050E+01 rms(broyden)= 0.16042E+01
rms(prec ) = 0.20364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
2.1467 1.0982 1.0982 0.7625 0.3594 0.3594 0.2877 0.2877 0.1498 0.1498
0.1211 0.1211 0.0846 0.0846 0.0807 0.0610 0.0610 0.0504 0.0588 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3879.37547019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.63895773
PAW double counting = 6334.17424998 -6263.87717409
entropy T*S EENTRO = -0.51877416
eigenvalues EBANDS = -1184.34332463
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.84933839 eV
energy without entropy = -137.33056423 energy(sigma->0) = -137.67641367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3309751E+00 (-0.1601275E+00)
number of electron 110.9999979 magnetization
augmentation part 3.1239459 magnetization
Broyden mixing:
rms(total) = 0.12259E+01 rms(broyden)= 0.12238E+01
rms(prec ) = 0.15104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
2.1560 1.7483 0.8913 0.8913 0.3620 0.3620 0.2749 0.2749 0.1603 0.1603
0.1301 0.1301 0.0898 0.0850 0.0850 0.0659 0.0618 0.0618 0.0504 0.0556
0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.32173892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.70961910
PAW double counting = 6340.60788761 -6270.29443630
entropy T*S EENTRO = -0.76640426
eigenvalues EBANDS = -1181.90548750
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.51836330 eV
energy without entropy = -136.75195904 energy(sigma->0) = -137.26289521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5525874E-02 (-0.6169974E-01)
number of electron 110.9999974 magnetization
augmentation part 3.4551574 magnetization
Broyden mixing:
rms(total) = 0.61543E+00 rms(broyden)= 0.61456E+00
rms(prec ) = 0.79796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3831
2.1173 1.8751 0.9361 0.9361 0.3653 0.3653 0.3076 0.2227 0.2227 0.1433
0.1318 0.1318 0.0958 0.0848 0.0848 0.0765 0.0701 0.0618 0.0618 0.0504
0.0536 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.32741261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57114194
PAW double counting = 6339.66035202 -6269.32072225
entropy T*S EENTRO = -0.84521747
eigenvalues EBANDS = -1182.71422775
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.52388917 eV
energy without entropy = -136.67867170 energy(sigma->0) = -137.24215001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1018475E-01 (-0.4408234E-01)
number of electron 110.9999976 magnetization
augmentation part 3.5637349 magnetization
Broyden mixing:
rms(total) = 0.82156E+00 rms(broyden)= 0.82009E+00
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
2.1556 1.7800 1.1059 0.6654 0.4206 0.3594 0.3594 0.2389 0.2389 0.1500
0.1500 0.1295 0.1295 0.0894 0.0843 0.0843 0.0794 0.0617 0.0617 0.0543
0.0504 0.0342 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.81554533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55996743
PAW double counting = 6340.26290756 -6269.91972507
entropy T*S EENTRO = -0.66900943
eigenvalues EBANDS = -1182.40486605
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.53407392 eV
energy without entropy = -136.86506449 energy(sigma->0) = -137.31107078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6021692E-01 (-0.3165215E-01)
number of electron 110.9999979 magnetization
augmentation part 3.6552851 magnetization
Broyden mixing:
rms(total) = 0.39729E+00 rms(broyden)= 0.39596E+00
rms(prec ) = 0.52534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3614
2.2430 1.3864 1.3864 0.5388 0.5388 0.3536 0.3536 0.2680 0.2267 0.2267
0.1359 0.1359 0.1207 0.1207 0.0891 0.0845 0.0845 0.0706 0.0626 0.0626
0.0342 0.0505 0.0505 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.16554940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.54679362
PAW double counting = 6337.31781733 -6266.97377541
entropy T*S EENTRO = -0.69073166
eigenvalues EBANDS = -1182.96060844
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.47385700 eV
energy without entropy = -136.78312534 energy(sigma->0) = -137.24361311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1464458E-01 (-0.3883969E-02)
number of electron 110.9999980 magnetization
augmentation part 3.5469738 magnetization
Broyden mixing:
rms(total) = 0.30236E+00 rms(broyden)= 0.30208E+00
rms(prec ) = 0.40634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3869
2.2486 1.9329 0.9729 0.9729 0.5200 0.5200 0.3510 0.3510 0.2661 0.2661
0.1512 0.1512 0.1279 0.1279 0.0902 0.0834 0.0834 0.0807 0.0666 0.0621
0.0621 0.0342 0.0521 0.0504 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.82833747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55446845
PAW double counting = 6340.58367885 -6270.24373306
entropy T*S EENTRO = -0.77602918
eigenvalues EBANDS = -1182.23074613
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.48850158 eV
energy without entropy = -136.71247239 energy(sigma->0) = -137.22982518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2579335E-01 (-0.2796421E-01)
number of electron 110.9999976 magnetization
augmentation part 3.2300068 magnetization
Broyden mixing:
rms(total) = 0.51729E+00 rms(broyden)= 0.51582E+00
rms(prec ) = 0.62817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4121
2.0043 2.0043 1.4231 1.2274 0.5524 0.5524 0.4475 0.3647 0.3647 0.2479
0.2479 0.1511 0.1511 0.1294 0.1294 0.0939 0.0838 0.0838 0.0802 0.0670
0.0621 0.0621 0.0342 0.0520 0.0505 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.66747677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.54658301
PAW double counting = 6340.57548597 -6270.22606721
entropy T*S EENTRO = -0.94060686
eigenvalues EBANDS = -1181.25441005
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.51429493 eV
energy without entropy = -136.57368807 energy(sigma->0) = -137.20075931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1432100E+00 (-0.4825048E-01)
number of electron 110.9999976 magnetization
augmentation part 3.7685927 magnetization
Broyden mixing:
rms(total) = 0.99633E+00 rms(broyden)= 0.99526E+00
rms(prec ) = 0.12420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
2.3046 2.3046 1.3297 0.9072 0.6344 0.6344 0.3615 0.3615 0.3446 0.3446
0.2433 0.2433 0.1539 0.1539 0.1300 0.1300 0.0938 0.0838 0.0838 0.0801
0.0670 0.0621 0.0621 0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3880.07024773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46918147
PAW double counting = 6334.35124747 -6263.98261073
entropy T*S EENTRO = -0.58425329
eigenvalues EBANDS = -1183.29301911
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.65750496 eV
energy without entropy = -137.07325166 energy(sigma->0) = -137.46275386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1652494E+00 (-0.4060231E-01)
number of electron 110.9999978 magnetization
augmentation part 3.4937639 magnetization
Broyden mixing:
rms(total) = 0.17927E+00 rms(broyden)= 0.17739E+00
rms(prec ) = 0.24246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4243
2.3237 2.3237 1.5053 0.9306 0.5757 0.5757 0.4284 0.4284 0.3690 0.3690
0.2734 0.2734 0.2176 0.1548 0.1548 0.1299 0.1299 0.0939 0.0838 0.0838
0.0801 0.0670 0.0621 0.0621 0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.20550681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.50407354
PAW double counting = 6337.17563062 -6266.81735081
entropy T*S EENTRO = -0.84848268
eigenvalues EBANDS = -1181.75281637
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.49225556 eV
energy without entropy = -136.64377288 energy(sigma->0) = -137.20942800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6952606E-01 (-0.1675813E-01)
number of electron 110.9999976 magnetization
augmentation part 3.6278357 magnetization
Broyden mixing:
rms(total) = 0.71324E+00 rms(broyden)= 0.71290E+00
rms(prec ) = 0.87300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4382
2.4971 2.4971 1.5089 0.7799 0.7799 0.5675 0.4672 0.4672 0.3688 0.3688
0.3310 0.3310 0.2275 0.2275 0.1550 0.1550 0.1300 0.1300 0.0939 0.0838
0.0838 0.0801 0.0670 0.0621 0.0621 0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.02243002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47528519
PAW double counting = 6336.01170622 -6265.65004976
entropy T*S EENTRO = -0.75846074
eigenvalues EBANDS = -1182.07002948
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.56178162 eV
energy without entropy = -136.80332088 energy(sigma->0) = -137.30896137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4135055E-01 (-0.1025778E-01)
number of electron 110.9999978 magnetization
augmentation part 3.5546749 magnetization
Broyden mixing:
rms(total) = 0.20505E+00 rms(broyden)= 0.20372E+00
rms(prec ) = 0.25431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
2.3369 2.3369 1.6466 0.8719 0.8719 0.7074 0.7074 0.3728 0.3728 0.3825
0.3825 0.2831 0.2831 0.2256 0.2256 0.1551 0.1551 0.1300 0.1300 0.0939
0.0838 0.0838 0.0801 0.0670 0.0621 0.0621 0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.11773301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47139281
PAW double counting = 6334.53127390 -6264.17021665
entropy T*S EENTRO = -0.78575394
eigenvalues EBANDS = -1181.90159115
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.52043107 eV
energy without entropy = -136.73467713 energy(sigma->0) = -137.25851309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1171068E-01 (-0.3393296E-02)
number of electron 110.9999977 magnetization
augmentation part 3.4107109 magnetization
Broyden mixing:
rms(total) = 0.18656E+00 rms(broyden)= 0.18578E+00
rms(prec ) = 0.24585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
2.9825 2.5798 1.9483 1.0909 0.7522 0.7522 0.5608 0.5608 0.3762 0.3762
0.3691 0.3691 0.2659 0.2659 0.1894 0.1812 0.1553 0.1553 0.1300 0.1300
0.0939 0.0838 0.0838 0.0801 0.0670 0.0621 0.0621 0.0342 0.0520 0.0504
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.52256773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48330967
PAW double counting = 6336.53166629 -6266.17145288
entropy T*S EENTRO = -0.88793784
eigenvalues EBANDS = -1181.41735622
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.53214175 eV
energy without entropy = -136.64420391 energy(sigma->0) = -137.23616247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6896695E-02 (-0.7712047E-02)
number of electron 110.9999978 magnetization
augmentation part 3.5501456 magnetization
Broyden mixing:
rms(total) = 0.16220E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.21680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
3.8593 2.3479 1.8840 1.1601 0.8199 0.8199 0.8447 0.4167 0.4167 0.3752
0.3752 0.3486 0.3486 0.2600 0.2600 0.1842 0.1737 0.1555 0.1555 0.1300
0.1300 0.0939 0.0838 0.0838 0.0801 0.0670 0.0621 0.0621 0.0342 0.0520
0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.25668753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44949997
PAW double counting = 6335.66564271 -6265.30165132
entropy T*S EENTRO = -0.82613739
eigenvalues EBANDS = -1181.72190186
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.53903845 eV
energy without entropy = -136.71290105 energy(sigma->0) = -137.26365931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2116241E-02 (-0.3769537E-02)
number of electron 110.9999979 magnetization
augmentation part 3.5015743 magnetization
Broyden mixing:
rms(total) = 0.11279E+00 rms(broyden)= 0.11262E+00
rms(prec ) = 0.14178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
3.9866 2.3397 1.8582 1.3263 0.7979 0.7512 0.7512 0.4506 0.4506 0.4440
0.4440 0.3699 0.3699 0.2855 0.2855 0.2561 0.2042 0.1554 0.1554 0.1572
0.1300 0.1300 0.0939 0.0838 0.0838 0.0801 0.0670 0.0621 0.0621 0.0342
0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.32171822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44481798
PAW double counting = 6335.33276361 -6264.96655458
entropy T*S EENTRO = -0.83134925
eigenvalues EBANDS = -1181.65131119
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.54115469 eV
energy without entropy = -136.70980544 energy(sigma->0) = -137.26403827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1378469E-02 (-0.1716023E-02)
number of electron 110.9999978 magnetization
augmentation part 3.4723150 magnetization
Broyden mixing:
rms(total) = 0.10579E+00 rms(broyden)= 0.10534E+00
rms(prec ) = 0.13511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
4.1462 2.4641 2.1118 1.2070 0.9870 0.9870 0.6760 0.6760 0.6494 0.4048
0.3741 0.3741 0.3947 0.3947 0.2871 0.2871 0.2421 0.2008 0.1554 0.1554
0.1601 0.1300 0.1300 0.0939 0.0838 0.0838 0.0801 0.0670 0.0621 0.0621
0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.50776225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44749494
PAW double counting = 6336.03250411 -6265.66886461
entropy T*S EENTRO = -0.85375423
eigenvalues EBANDS = -1181.44434808
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.54253316 eV
energy without entropy = -136.68877892 energy(sigma->0) = -137.25794841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4005037E-02 (-0.8500965E-03)
number of electron 110.9999978 magnetization
augmentation part 3.4627487 magnetization
Broyden mixing:
rms(total) = 0.58103E-01 rms(broyden)= 0.57856E-01
rms(prec ) = 0.71771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
4.8323 2.6935 2.2630 1.2565 1.2565 1.1329 0.6816 0.6380 0.6380 0.4265
0.4265 0.4110 0.4110 0.3731 0.3731 0.2858 0.2858 0.2445 0.2007 0.1554
0.1554 0.1600 0.1300 0.1300 0.0939 0.0838 0.0838 0.0801 0.0670 0.0621
0.0621 0.0342 0.0520 0.0504 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -165.02654505
-Hartree energ DENC = -3881.50394001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44043418
PAW double counting = 6336.45113054 -6266.08673503
entropy T*S EENTRO = -0.86266704
eigenvalues EBANDS = -1181.43695781
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.54653819 eV
energy without entropy = -136.68387116 energy(sigma->0) = -137.25898251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------