./iterations/neb1_max2_image01_iter81_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:11:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.075 0.982 0.642-
2 0.963 0.654 0.780-
3 0.484 0.404 0.435-
4 0.079 0.319 0.777-
5 0.251 0.062 0.491-
6 0.433 0.122 0.837-
7 0.197 0.007 0.816-
8 0.798 0.116 0.585- 20 1.24
9 0.030 0.759 0.330-
10 0.128 0.466 0.388-
11 0.086 0.627 0.310-
12 0.504 0.658 0.174-
13 0.341 0.136 0.398-
14 0.840 0.897 0.813-
15 0.112 0.806 0.058-
16 0.273 0.745 0.339-
17 0.297 0.552 0.738-
18 0.672 0.759 0.834-
19 0.989 0.322 0.535-
20 0.832 0.196 0.635- 8 1.24
21 0.675 0.313 0.463-
22 0.784 0.183 0.370-
23 0.032 0.906 0.752-
24 0.821 0.351 0.779-
25 0.889 0.779 0.689-
26 0.498 0.813 0.740-
27 0.459 0.659 0.737-
28 0.858 0.004 0.348-
29 0.567 0.196 0.314-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.075058120 0.981988840 0.641807650
0.962799570 0.654360140 0.779979100
0.484198600 0.403851510 0.435156100
0.078603870 0.318853840 0.777084540
0.250933500 0.062046040 0.491471300
0.432820750 0.121795960 0.837003080
0.196833690 0.006749610 0.815725290
0.798046040 0.115929180 0.585333530
0.030097440 0.759117340 0.330179750
0.128272030 0.465576100 0.387915000
0.085713570 0.626909770 0.310175410
0.504252200 0.657655820 0.173532990
0.340804620 0.135840260 0.398292300
0.840459720 0.896913150 0.813188330
0.112177500 0.806150060 0.058218970
0.272557040 0.745032930 0.338556580
0.296933760 0.551829380 0.737696890
0.671691640 0.758747380 0.833574350
0.989077950 0.321972100 0.534609280
0.831695180 0.195741700 0.635486600
0.674936130 0.313324890 0.463115720
0.784422290 0.182690100 0.369596710
0.032251350 0.905589470 0.752085760
0.820853520 0.351291270 0.779105250
0.888655080 0.779255050 0.688638410
0.497693620 0.812800260 0.739516850
0.458927830 0.658582650 0.736751210
0.858018740 0.004039370 0.348354570
0.566507730 0.196104570 0.314260460
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.514E-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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07505812 0.98198884 0.64180765
0.96279957 0.65436014 0.77997910
0.48419860 0.40385151 0.43515610
0.07860387 0.31885384 0.77708454
0.25093350 0.06204604 0.49147130
0.43282075 0.12179596 0.83700308
0.19683369 0.00674961 0.81572529
0.79804604 0.11592918 0.58533353
0.03009744 0.75911734 0.33017975
0.12827203 0.46557610 0.38791500
0.08571357 0.62690977 0.31017541
0.50425220 0.65765582 0.17353299
0.34080462 0.13584026 0.39829230
0.84045972 0.89691315 0.81318833
0.11217750 0.80615006 0.05821897
0.27255704 0.74503293 0.33855658
0.29693376 0.55182938 0.73769689
0.67169164 0.75874738 0.83357435
0.98907795 0.32197210 0.53460928
0.83169518 0.19574170 0.63548660
0.67493613 0.31332489 0.46311572
0.78442229 0.18269010 0.36959671
0.03225135 0.90558947 0.75208576
0.82085352 0.35129127 0.77910525
0.88865508 0.77925505 0.68863841
0.49769362 0.81280026 0.73951685
0.45892783 0.65858265 0.73675121
0.85801874 0.00403937 0.34835457
0.56650773 0.19610457 0.31426046
position of ions in cartesian coordinates (Angst):
1.12587180 11.78386608 7.70169180
14.44199355 7.85232168 9.35974920
7.26297900 4.84621812 5.22187320
1.17905805 3.82624608 9.32501448
3.76400250 0.74455248 5.89765560
6.49231125 1.46155152 10.04403696
2.95250535 0.08099532 9.78870348
11.97069060 1.39115016 7.02400236
0.45146160 9.10940808 3.96215700
1.92408045 5.58691320 4.65498000
1.28570355 7.52291724 3.72210492
7.56378300 7.89186984 2.08239588
5.11206930 1.63008312 4.77950760
12.60689580 10.76295780 9.75825996
1.68266250 9.67380072 0.69862764
4.08835560 8.94039516 4.06267896
4.45400640 6.62195256 8.85236268
10.07537460 9.10496856 10.00289220
14.83616925 3.86366520 6.41531136
12.47542770 2.34890040 7.62583920
10.12404195 3.75989868 5.55738864
11.76633435 2.19228120 4.43516052
0.48377025 10.86707364 9.02502912
12.31280280 4.21549524 9.34926300
13.32982620 9.35106060 8.26366092
7.46540430 9.75360312 8.87420220
6.88391745 7.90299180 8.84101452
12.87028110 0.04847244 4.18025484
8.49761595 2.35325484 3.77112552
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2432
Maximum index for augmentation-charges 4338 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2847423E+03 (-0.1424437E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1268.63605079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59805983
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02606249
eigenvalues EBANDS = -228.67078365
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.74229076 eV
energy without entropy = 284.71622827 energy(sigma->0) = 284.73360326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2536262E+03 (-0.2453889E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1268.63605079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59805983
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02083096
eigenvalues EBANDS = -482.25010853
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.11607243 eV
energy without entropy = 31.13690339 energy(sigma->0) = 31.12301608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7392535E+02 (-0.6336831E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1268.63605079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59805983
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06328606
eigenvalues EBANDS = -556.25957186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.80927389 eV
energy without entropy = -42.87255995 energy(sigma->0) = -42.83036924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1442609E+02 (-0.1086897E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1268.63605079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59805983
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.18226671
eigenvalues EBANDS = -570.44010905
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23536384 eV
energy without entropy = -57.05309713 energy(sigma->0) = -57.17460827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1627784E+01 (-0.1531540E+01)
number of electron 63.9999969 magnetization
augmentation part 0.7907837 magnetization
Broyden mixing:
rms(total) = 0.26087E+01 rms(broyden)= 0.26074E+01
rms(prec ) = 0.37075E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1268.63605079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59805983
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17345589
eigenvalues EBANDS = -572.07670343
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86314741 eV
energy without entropy = -58.68969152 energy(sigma->0) = -58.80532878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5634818E+02 (-0.6613706E+02)
number of electron 63.9999990 magnetization
augmentation part -2.1248339 magnetization
Broyden mixing:
rms(total) = 0.47526E+01 rms(broyden)= 0.47499E+01
rms(prec ) = 0.64501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3405
0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1414.08359078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.71950491
PAW double counting = 1869.07956452 -1769.83538771
entropy T*S EENTRO = -0.01454290
eigenvalues EBANDS = -490.48248391
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.21132309 eV
energy without entropy = -115.19678020 energy(sigma->0) = -115.20647546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6261327E+02 (-0.5607718E+01)
number of electron 64.0000014 magnetization
augmentation part -1.1641042 magnetization
Broyden mixing:
rms(total) = 0.27465E+01 rms(broyden)= 0.27454E+01
rms(prec ) = 0.37292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2584
0.2584 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1314.28917997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.09453023
PAW double counting = 1732.57762351 -1632.62591994
entropy T*S EENTRO = 0.05383917
eigenvalues EBANDS = -523.81456036
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.59805460 eV
energy without entropy = -52.65189377 energy(sigma->0) = -52.61600099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6260962E+01 (-0.3553949E+01)
number of electron 64.0000000 magnetization
augmentation part -0.8567975 magnetization
Broyden mixing:
rms(total) = 0.24064E+01 rms(broyden)= 0.24058E+01
rms(prec ) = 0.33119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
0.3627 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1308.26638680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76560295
PAW double counting = 1726.13264257 -1626.12698596
entropy T*S EENTRO = 0.06079684
eigenvalues EBANDS = -523.30837535
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.33709299 eV
energy without entropy = -46.39788983 energy(sigma->0) = -46.35735860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.2213502E+01 (-0.4799266E+00)
number of electron 63.9999992 magnetization
augmentation part -1.1236240 magnetization
Broyden mixing:
rms(total) = 0.23303E+01 rms(broyden)= 0.23298E+01
rms(prec ) = 0.31933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
0.3237 0.3237 0.2938 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1312.50043892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.94018432
PAW double counting = 1717.57673556 -1617.61976386
entropy T*S EENTRO = 0.03283275
eigenvalues EBANDS = -516.95875318
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.12359056 eV
energy without entropy = -44.15642331 energy(sigma->0) = -44.13453481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.2798698E+01 (-0.2320770E+00)
number of electron 64.0000000 magnetization
augmentation part -1.5772091 magnetization
Broyden mixing:
rms(total) = 0.26054E+01 rms(broyden)= 0.26042E+01
rms(prec ) = 0.35020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
0.3907 0.3907 0.3548 0.3548 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1308.42060709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.74119406
PAW double counting = 1691.20841350 -1591.21644905
entropy T*S EENTRO = -0.18901720
eigenvalues EBANDS = -517.85403960
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.32489262 eV
energy without entropy = -41.13587542 energy(sigma->0) = -41.26188689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1685184E+01 (-0.4381423E+01)
number of electron 63.9999967 magnetization
augmentation part -0.0484047 magnetization
Broyden mixing:
rms(total) = 0.20278E+01 rms(broyden)= 0.20243E+01
rms(prec ) = 0.28310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
0.3090 0.3090 0.4384 0.4384 0.3981 0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1294.34127128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.98024036
PAW double counting = 1653.23198966 -1553.07598366
entropy T*S EENTRO = -0.03070780
eigenvalues EBANDS = -533.17995662
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.01007657 eV
energy without entropy = -42.97936878 energy(sigma->0) = -42.99984064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.5872969E+00 (-0.1265352E+01)
number of electron 63.9999967 magnetization
augmentation part 0.3121451 magnetization
Broyden mixing:
rms(total) = 0.22369E+01 rms(broyden)= 0.22361E+01
rms(prec ) = 0.31440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
1.0505 0.3219 0.3219 0.3367 0.3367 0.2477 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1288.99448422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.40628424
PAW double counting = 1647.03945625 -1546.83477058
entropy T*S EENTRO = 0.01158497
eigenvalues EBANDS = -538.63105687
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.59737345 eV
energy without entropy = -43.60895842 energy(sigma->0) = -43.60123511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3131772E+01 (-0.5138867E+00)
number of electron 63.9999964 magnetization
augmentation part -0.8928548 magnetization
Broyden mixing:
rms(total) = 0.27875E+01 rms(broyden)= 0.27861E+01
rms(prec ) = 0.37718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
1.3089 0.3392 0.3392 0.3288 0.3288 0.3183 0.1232 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1300.10809269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.86184356
PAW double counting = 1694.98804414 -1594.86251388
entropy T*S EENTRO = -0.00855420
eigenvalues EBANDS = -524.74194101
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.46560132 eV
energy without entropy = -40.45704711 energy(sigma->0) = -40.46274992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1893312E-01 (-0.3004576E+00)
number of electron 63.9999980 magnetization
augmentation part -1.4183444 magnetization
Broyden mixing:
rms(total) = 0.20500E+01 rms(broyden)= 0.20475E+01
rms(prec ) = 0.29682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3759
1.2605 0.3440 0.3440 0.4414 0.3106 0.3106 0.1356 0.1356 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1303.16582209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.99945372
PAW double counting = 1719.52415368 -1619.38908007
entropy T*S EENTRO = -0.05729646
eigenvalues EBANDS = -521.76368974
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.44666819 eV
energy without entropy = -40.38937173 energy(sigma->0) = -40.42756937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9594336E+00 (-0.6569534E+00)
number of electron 63.9999990 magnetization
augmentation part -0.6051597 magnetization
Broyden mixing:
rms(total) = 0.13542E+01 rms(broyden)= 0.13526E+01
rms(prec ) = 0.18739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
1.4056 0.5550 0.3340 0.3340 0.3752 0.2777 0.2777 0.1454 0.1454 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1299.65753863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.73228294
PAW double counting = 1719.75611757 -1619.60907864
entropy T*S EENTRO = -0.05031890
eigenvalues EBANDS = -524.06431174
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.48723464 eV
energy without entropy = -39.43691574 energy(sigma->0) = -39.47046167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1607454E+00 (-0.2416029E+00)
number of electron 63.9999968 magnetization
augmentation part -0.9123382 magnetization
Broyden mixing:
rms(total) = 0.14275E+01 rms(broyden)= 0.14268E+01
rms(prec ) = 0.20195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
1.4300 0.7506 0.3314 0.3314 0.3983 0.2884 0.2884 0.1492 0.1492 0.1076
0.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1301.33577026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.68778128
PAW double counting = 1723.99987492 -1623.86502735
entropy T*S EENTRO = -0.21974457
eigenvalues EBANDS = -522.32070681
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64798003 eV
energy without entropy = -39.42823546 energy(sigma->0) = -39.57473184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4401820E-01 (-0.4309552E+00)
number of electron 63.9999992 magnetization
augmentation part -0.8312253 magnetization
Broyden mixing:
rms(total) = 0.13488E+01 rms(broyden)= 0.13470E+01
rms(prec ) = 0.19010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
1.5033 0.8893 0.3309 0.3309 0.3068 0.3068 0.2848 0.2474 0.1329 0.1329
0.1026 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1300.86000480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.55688135
PAW double counting = 1723.74385329 -1623.60963287
entropy T*S EENTRO = -0.17464665
eigenvalues EBANDS = -522.75406133
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.69199823 eV
energy without entropy = -39.51735158 energy(sigma->0) = -39.63378268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5041876E+00 (-0.2982172E+00)
number of electron 63.9999970 magnetization
augmentation part -0.3529992 magnetization
Broyden mixing:
rms(total) = 0.75069E+00 rms(broyden)= 0.74820E+00
rms(prec ) = 0.10505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3819
1.5654 0.9906 0.3310 0.3310 0.3113 0.3113 0.2992 0.2992 0.1331 0.1331
0.1162 0.0960 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1297.64163841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.35579867
PAW double counting = 1715.86540790 -1615.70121601
entropy T*S EENTRO = -0.15315866
eigenvalues EBANDS = -525.31861691
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.18781065 eV
energy without entropy = -39.03465199 energy(sigma->0) = -39.13675777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2275999E+00 (-0.1363916E+00)
number of electron 63.9999988 magnetization
augmentation part -0.4397778 magnetization
Broyden mixing:
rms(total) = 0.12837E+01 rms(broyden)= 0.12825E+01
rms(prec ) = 0.17645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4074
1.4249 1.4249 0.3328 0.3328 0.4414 0.4414 0.2855 0.2855 0.2424 0.1348
0.1348 0.1024 0.0756 0.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1297.21369186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.24485526
PAW double counting = 1720.98044624 -1620.80715799
entropy T*S EENTRO = -0.05029881
eigenvalues EBANDS = -525.97517618
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.41541058 eV
energy without entropy = -39.36511176 energy(sigma->0) = -39.39864430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1055071E+00 (-0.1054941E+00)
number of electron 63.9999987 magnetization
augmentation part -0.1390829 magnetization
Broyden mixing:
rms(total) = 0.13162E+01 rms(broyden)= 0.13157E+01
rms(prec ) = 0.18574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
1.7255 1.1479 0.6347 0.3328 0.3328 0.3930 0.3063 0.3063 0.3371 0.1650
0.1342 0.1342 0.1035 0.0773 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1294.96733601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03291726
PAW double counting = 1712.31173081 -1612.12930703
entropy T*S EENTRO = -0.06977168
eigenvalues EBANDS = -528.10476376
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.52091765 eV
energy without entropy = -39.45114597 energy(sigma->0) = -39.49766042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.4041324E+00 (-0.7671784E-01)
number of electron 63.9999979 magnetization
augmentation part -0.5107726 magnetization
Broyden mixing:
rms(total) = 0.40516E+00 rms(broyden)= 0.40399E+00
rms(prec ) = 0.60330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4224
1.9642 0.9826 0.8399 0.3327 0.3327 0.4313 0.4313 0.2993 0.2993 0.2068
0.1359 0.1359 0.1415 0.1035 0.0781 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1297.10050659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.12200034
PAW double counting = 1715.53010579 -1615.37281657
entropy T*S EENTRO = -0.23847548
eigenvalues EBANDS = -525.46270552
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11678526 eV
energy without entropy = -38.87830977 energy(sigma->0) = -39.03729343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5052145E-01 (-0.2553083E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5733537 magnetization
Broyden mixing:
rms(total) = 0.79669E+00 rms(broyden)= 0.79607E+00
rms(prec ) = 0.11013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
1.9282 1.2475 0.5579 0.5579 0.3326 0.3326 0.4365 0.3009 0.3009 0.1877
0.1877 0.1385 0.1385 0.1348 0.1035 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1296.88790215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.06009045
PAW double counting = 1712.79361752 -1612.63565508
entropy T*S EENTRO = -0.26868089
eigenvalues EBANDS = -525.63438932
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16730671 eV
energy without entropy = -38.89862581 energy(sigma->0) = -39.07774641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1375966E-01 (-0.1436809E-01)
number of electron 63.9999976 magnetization
augmentation part -0.3824630 magnetization
Broyden mixing:
rms(total) = 0.69334E+00 rms(broyden)= 0.69318E+00
rms(prec ) = 0.98402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
1.7783 1.7783 0.6139 0.6139 0.3327 0.3327 0.4512 0.3023 0.3023 0.2758
0.2758 0.1356 0.1356 0.1435 0.1435 0.1034 0.0780 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.95281708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00697698
PAW double counting = 1710.36180150 -1610.19512794
entropy T*S EENTRO = -0.22430115
eigenvalues EBANDS = -526.58321144
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.18106637 eV
energy without entropy = -38.95676522 energy(sigma->0) = -39.10629932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.7062520E-01 (-0.1145117E-01)
number of electron 63.9999977 magnetization
augmentation part -0.4561214 magnetization
Broyden mixing:
rms(total) = 0.29737E+00 rms(broyden)= 0.29686E+00
rms(prec ) = 0.43648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
1.8238 1.8238 0.6082 0.6082 0.5472 0.3327 0.3327 0.3015 0.3015 0.3229
0.3229 0.2284 0.1365 0.1365 0.1301 0.1301 0.1033 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1296.12870246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97753978
PAW double counting = 1710.17899696 -1610.01531442
entropy T*S EENTRO = -0.26605772
eigenvalues EBANDS = -526.26251607
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11044117 eV
energy without entropy = -38.84438345 energy(sigma->0) = -39.02175526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1307671E-01 (-0.4265552E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5100510 magnetization
Broyden mixing:
rms(total) = 0.39940E+00 rms(broyden)= 0.39928E+00
rms(prec ) = 0.56129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
1.8809 1.8809 0.8020 0.8020 0.3327 0.3327 0.4929 0.4929 0.3032 0.3032
0.3004 0.2346 0.2346 0.1363 0.1363 0.1324 0.1324 0.1033 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1296.20385934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95522628
PAW double counting = 1709.74212279 -1609.57787672
entropy T*S EENTRO = -0.28773131
eigenvalues EBANDS = -526.15701235
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12351788 eV
energy without entropy = -38.83578656 energy(sigma->0) = -39.02760744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.3896848E-02 (-0.4228691E-02)
number of electron 63.9999978 magnetization
augmentation part -0.4543681 magnetization
Broyden mixing:
rms(total) = 0.26765E+00 rms(broyden)= 0.26745E+00
rms(prec ) = 0.38819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.2362 1.9308 1.0372 1.0372 0.6001 0.6001 0.3327 0.3327 0.3034 0.3034
0.3020 0.3020 0.2484 0.2484 0.1363 0.1363 0.1322 0.1322 0.1033 0.0779
0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.81724343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91950876
PAW double counting = 1708.85056948 -1608.68150678
entropy T*S EENTRO = -0.28047270
eigenvalues EBANDS = -526.51608912
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11962103 eV
energy without entropy = -38.83914833 energy(sigma->0) = -39.02613013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.5375269E-01 (-0.2382203E-01)
number of electron 63.9999981 magnetization
augmentation part -0.5048869 magnetization
Broyden mixing:
rms(total) = 0.66704E+00 rms(broyden)= 0.66635E+00
rms(prec ) = 0.91332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4888
2.2638 1.7186 1.0951 1.0951 0.6083 0.6083 0.3327 0.3327 0.3461 0.3461
0.3027 0.3027 0.2364 0.2016 0.2016 0.1363 0.1363 0.1322 0.1322 0.1033
0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.90662838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88830351
PAW double counting = 1711.50106549 -1611.33050155
entropy T*S EENTRO = -0.24209513
eigenvalues EBANDS = -526.48913042
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.17337372 eV
energy without entropy = -38.93127859 energy(sigma->0) = -39.09267534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) : 0.4626833E-01 (-0.4973420E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5566579 magnetization
Broyden mixing:
rms(total) = 0.38082E+00 rms(broyden)= 0.38077E+00
rms(prec ) = 0.52114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4900
2.1476 1.8046 1.1548 1.1548 0.6066 0.6066 0.3327 0.3327 0.4231 0.4231
0.3033 0.3033 0.2408 0.2408 0.2166 0.2166 0.1363 0.1363 0.1322 0.1322
0.1033 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1296.09281144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90147886
PAW double counting = 1711.39445969 -1611.22530181
entropy T*S EENTRO = -0.28342219
eigenvalues EBANDS = -526.22712128
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12710539 eV
energy without entropy = -38.84368321 energy(sigma->0) = -39.03263133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.5648350E-02 (-0.8296756E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5504064 magnetization
Broyden mixing:
rms(total) = 0.21392E+00 rms(broyden)= 0.21287E+00
rms(prec ) = 0.29526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
2.2906 2.2906 1.0679 1.0679 0.6463 0.6463 0.3327 0.3327 0.4919 0.4919
0.3037 0.3037 0.3378 0.2583 0.2332 0.2332 0.1363 0.1363 0.1540 0.1322
0.1322 0.1033 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.94010367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89117393
PAW double counting = 1709.87170302 -1609.70261255
entropy T*S EENTRO = -0.31045257
eigenvalues EBANDS = -526.33677797
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12145704 eV
energy without entropy = -38.81100447 energy(sigma->0) = -39.01797285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.8704597E-02 (-0.4192568E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5540952 magnetization
Broyden mixing:
rms(total) = 0.13080E+00 rms(broyden)= 0.13052E+00
rms(prec ) = 0.18220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
2.9884 2.0791 1.1341 1.0201 1.0201 0.6677 0.6677 0.3327 0.3327 0.4364
0.4364 0.3033 0.3033 0.3018 0.2519 0.2288 0.2288 0.1363 0.1363 0.1033
0.1322 0.1322 0.1450 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.88632972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86490811
PAW double counting = 1710.36306837 -1610.19423324
entropy T*S EENTRO = -0.30289058
eigenvalues EBANDS = -526.38029734
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13016164 eV
energy without entropy = -38.82727106 energy(sigma->0) = -39.02919811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.2692084E-03 (-0.7972370E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5711705 magnetization
Broyden mixing:
rms(total) = 0.53624E-01 rms(broyden)= 0.53513E-01
rms(prec ) = 0.74183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5767
3.3214 2.0965 1.5607 1.0529 1.0529 0.6537 0.6537 0.5815 0.3327 0.3327
0.4196 0.4196 0.3034 0.3034 0.2911 0.2561 0.2277 0.2277 0.1363 0.1363
0.1033 0.1322 0.1322 0.1452 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.84397207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85592306
PAW double counting = 1710.39930350 -1610.22866580
entropy T*S EENTRO = -0.31725287
eigenvalues EBANDS = -526.40137943
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13043085 eV
energy without entropy = -38.81317798 energy(sigma->0) = -39.02467989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5849575E-02 (-0.1471629E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5623874 magnetization
Broyden mixing:
rms(total) = 0.18362E+00 rms(broyden)= 0.18349E+00
rms(prec ) = 0.25440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
3.3692 2.3191 1.1876 1.0469 1.0469 1.0240 0.6440 0.6440 0.3327 0.3327
0.4350 0.4350 0.3035 0.3035 0.3472 0.2972 0.2554 0.2274 0.2274 0.1363
0.1363 0.1033 0.1322 0.1322 0.1448 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.82202056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85277423
PAW double counting = 1711.51351929 -1611.34129298
entropy T*S EENTRO = -0.30528005
eigenvalues EBANDS = -526.43959312
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13628042 eV
energy without entropy = -38.83100038 energy(sigma->0) = -39.03452041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) : 0.3049210E-02 (-0.3380895E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5453339 magnetization
Broyden mixing:
rms(total) = 0.16714E+00 rms(broyden)= 0.16712E+00
rms(prec ) = 0.22807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
3.4479 2.3185 1.3811 1.3811 0.8838 0.8838 0.7001 0.7001 0.3327 0.3327
0.4825 0.4825 0.3720 0.3720 0.3034 0.3034 0.2890 0.2543 0.2276 0.2276
0.1363 0.1363 0.1033 0.1322 0.1322 0.1450 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77771890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84873591
PAW double counting = 1711.65344104 -1611.48173025
entropy T*S EENTRO = -0.29950065
eigenvalues EBANDS = -526.48207112
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13323121 eV
energy without entropy = -38.83373056 energy(sigma->0) = -39.03339766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.2034535E-02 (-0.7219523E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5414973 magnetization
Broyden mixing:
rms(total) = 0.49438E-01 rms(broyden)= 0.49102E-01
rms(prec ) = 0.67513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
3.5399 2.2774 1.7327 1.7327 0.9170 0.7828 0.7828 0.6156 0.6156 0.3327
0.3327 0.6176 0.4420 0.4181 0.4181 0.3034 0.3034 0.2923 0.2549 0.2275
0.2275 0.1363 0.1363 0.0779 0.1033 0.1322 0.1322 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.72407630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84512241
PAW double counting = 1711.36647033 -1611.19510242
entropy T*S EENTRO = -0.30590172
eigenvalues EBANDS = -526.52332175
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13119668 eV
energy without entropy = -38.82529496 energy(sigma->0) = -39.02922944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.2884554E-02 (-0.6881084E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5736740 magnetization
Broyden mixing:
rms(total) = 0.77730E-01 rms(broyden)= 0.77598E-01
rms(prec ) = 0.10516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
3.7595 2.5246 1.6817 1.6817 0.9865 0.9865 0.6956 0.6956 0.5874 0.5874
0.3327 0.3327 0.5598 0.4194 0.4194 0.3034 0.3034 0.3383 0.2926 0.2549
0.2275 0.2275 0.1363 0.1363 0.0779 0.1033 0.1322 0.1322 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.83606343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84826846
PAW double counting = 1711.60737472 -1611.43795612
entropy T*S EENTRO = -0.31488946
eigenvalues EBANDS = -526.40642817
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13408123 eV
energy without entropy = -38.81919178 energy(sigma->0) = -39.02911808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1437924E-03 (-0.3889223E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5423467 magnetization
Broyden mixing:
rms(total) = 0.60955E-01 rms(broyden)= 0.60910E-01
rms(prec ) = 0.85511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
4.0193 2.7727 1.8007 1.6881 1.1362 1.1362 0.7978 0.6993 0.6993 0.3327
0.3327 0.5766 0.5766 0.4607 0.4262 0.4262 0.3034 0.3034 0.3241 0.2925
0.2551 0.2275 0.2275 0.1363 0.1363 0.1033 0.1322 0.1322 0.1449 0.0779
0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.71049408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84282832
PAW double counting = 1711.58651162 -1611.41537041
entropy T*S EENTRO = -0.30741997
eigenvalues EBANDS = -526.53589328
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13422502 eV
energy without entropy = -38.82680506 energy(sigma->0) = -39.03175170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) : 0.3852762E-03 (-0.4871667E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5528873 magnetization
Broyden mixing:
rms(total) = 0.45844E-01 rms(broyden)= 0.45841E-01
rms(prec ) = 0.63469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
4.5966 2.6996 1.7650 1.3760 1.3480 1.3480 0.8506 0.7450 0.7450 0.5891
0.5891 0.3327 0.3327 0.5063 0.5063 0.4165 0.4165 0.3034 0.3034 0.3103
0.2938 0.2550 0.2275 0.2275 0.1363 0.1363 0.1033 0.1322 0.1322 0.1449
0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.75585086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84494330
PAW double counting = 1711.75787250 -1611.58700908
entropy T*S EENTRO = -0.31040579
eigenvalues EBANDS = -526.48900260
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13383975 eV
energy without entropy = -38.82343396 energy(sigma->0) = -39.03037115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5990212E-04 (-0.5378233E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5566555 magnetization
Broyden mixing:
rms(total) = 0.58640E-02 rms(broyden)= 0.56455E-02
rms(prec ) = 0.79630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
4.8084 2.7912 1.7270 1.4405 1.4405 1.2152 1.2152 0.7481 0.7481 0.3327
0.3327 0.6042 0.6042 0.5753 0.5753 0.4653 0.4206 0.4206 0.3034 0.3034
0.3162 0.2931 0.2550 0.2275 0.2275 0.1363 0.1363 0.1033 0.1322 0.1322
0.1449 0.0779 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.78020907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84634149
PAW double counting = 1711.91237485 -1611.74151381
entropy T*S EENTRO = -0.31034866
eigenvalues EBANDS = -526.46603740
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13377985 eV
energy without entropy = -38.82343118 energy(sigma->0) = -39.03033029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) :-0.3706740E-03 (-0.8002776E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5585502 magnetization
Broyden mixing:
rms(total) = 0.87079E-02 rms(broyden)= 0.86761E-02
rms(prec ) = 0.12013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
4.8231 2.7931 1.9147 1.5900 1.5900 1.1305 1.1305 0.7521 0.7521 0.7640
0.7640 0.3327 0.3327 0.5469 0.5469 0.4940 0.4253 0.4253 0.4352 0.3034
0.3034 0.3125 0.2933 0.2550 0.2275 0.2275 0.1363 0.1363 0.0779 0.1033
0.1322 0.1322 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.78975423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84680051
PAW double counting = 1711.95428311 -1611.78335397
entropy T*S EENTRO = -0.31051347
eigenvalues EBANDS = -526.45722524
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13415052 eV
energy without entropy = -38.82363705 energy(sigma->0) = -39.03064603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 290
total energy-change (2. order) :-0.6778698E-04 (-0.1502275E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5552824 magnetization
Broyden mixing:
rms(total) = 0.17471E-01 rms(broyden)= 0.17457E-01
rms(prec ) = 0.24186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
5.0178 2.5843 2.1655 1.6960 1.6960 1.3865 1.3865 0.7476 0.7476 0.7989
0.7989 0.3327 0.3327 0.5582 0.5582 0.5778 0.5385 0.4203 0.4203 0.4248
0.3034 0.3034 0.3132 0.2933 0.2550 0.2275 0.2275 0.1363 0.1363 0.1322
0.1322 0.1033 0.0779 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.76889131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84565680
PAW double counting = 1711.82342747 -1611.65221843
entropy T*S EENTRO = -0.31063496
eigenvalues EBANDS = -526.47717065
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13421831 eV
energy without entropy = -38.82358335 energy(sigma->0) = -39.03067332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2968948E-04 (-0.5276036E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5574784 magnetization
Broyden mixing:
rms(total) = 0.84873E-02 rms(broyden)= 0.84813E-02
rms(prec ) = 0.11596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
5.2656 3.1491 2.0586 1.9778 1.9778 1.2639 1.2639 0.9692 0.7486 0.7486
0.6963 0.6963 0.3327 0.3327 0.6447 0.5474 0.5474 0.4700 0.4228 0.4228
0.4149 0.3034 0.3034 0.3128 0.2933 0.2550 0.2275 0.2275 0.1363 0.1363
0.1322 0.1322 0.1033 0.0779 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77732629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84593643
PAW double counting = 1711.81245813 -1611.64121496
entropy T*S EENTRO = -0.31093669
eigenvalues EBANDS = -526.46871799
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13418862 eV
energy without entropy = -38.82325193 energy(sigma->0) = -39.03054305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5915757E-04 (-0.2193249E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5552625 magnetization
Broyden mixing:
rms(total) = 0.17353E-01 rms(broyden)= 0.17329E-01
rms(prec ) = 0.23766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
5.6034 3.4045 1.8573 1.8573 1.8035 1.8035 1.1040 1.1040 0.7455 0.7455
0.7785 0.3327 0.3327 0.6608 0.6608 0.6434 0.5383 0.5383 0.4231 0.4231
0.4279 0.4279 0.3034 0.3034 0.3128 0.2933 0.2550 0.2275 0.2275 0.1363
0.1363 0.1322 0.1322 0.1033 0.0779 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77661382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84604104
PAW double counting = 1711.84485671 -1611.67350267
entropy T*S EENTRO = -0.30941723
eigenvalues EBANDS = -526.47122457
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13424777 eV
energy without entropy = -38.82483054 energy(sigma->0) = -39.03110870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3336182E-04 (-0.1043137E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5558550 magnetization
Broyden mixing:
rms(total) = 0.10637E-02 rms(broyden)= 0.97063E-03
rms(prec ) = 0.13175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
5.6780 3.4818 2.1483 2.1483 1.7279 1.7279 1.1107 1.1107 0.9000 0.7456
0.7456 0.6914 0.6914 0.3327 0.3327 0.6079 0.6079 0.5386 0.5386 0.4233
0.4233 0.4338 0.4338 0.3034 0.3034 0.3128 0.2933 0.2550 0.2275 0.2275
0.1363 0.1363 0.1322 0.1322 0.1033 0.0779 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77543157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84586815
PAW double counting = 1711.77236754 -1611.60106413
entropy T*S EENTRO = -0.31015136
eigenvalues EBANDS = -526.47141581
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13421441 eV
energy without entropy = -38.82406305 energy(sigma->0) = -39.03083063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) :-0.2385097E-04 (-0.1551380E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5553396 magnetization
Broyden mixing:
rms(total) = 0.66925E-02 rms(broyden)= 0.66912E-02
rms(prec ) = 0.91352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
5.8428 3.7081 2.6123 1.9553 1.8957 1.8957 1.1469 1.1469 1.1542 0.7472
0.7472 0.7756 0.7756 0.3327 0.3327 0.5977 0.5977 0.5337 0.5337 0.5203
0.4234 0.4234 0.4303 0.4303 0.3034 0.3034 0.3128 0.2933 0.2550 0.2275
0.2275 0.1363 0.1363 0.1322 0.1322 0.1033 0.0779 0.1449 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77488122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84581481
PAW double counting = 1711.77147696 -1611.60017957
entropy T*S EENTRO = -0.30982219
eigenvalues EBANDS = -526.47225982
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13423826 eV
energy without entropy = -38.82441607 energy(sigma->0) = -39.03096420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) : 0.4940547E-05 (-0.1737118E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5553396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -456.24037867
-Hartree energ DENC = -1295.77830090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84597863
PAW double counting = 1711.75980546 -1611.58858054
entropy T*S EENTRO = -0.31026479
eigenvalues EBANDS = -526.46848394
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13423332 eV
energy without entropy = -38.82396853 energy(sigma->0) = -39.03081173
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8347 2 -74.0399 3 -74.1412 4 -96.2516 5 -95.8711
6 -96.0780 7 -95.5975 8 -94.7805 9 -95.6525 10 -79.0425
11 -40.0781 12 -40.6825 13 -39.8709 14 -40.7681 15 -40.0409
16 -40.3178 17 -40.3538 18 -40.8785 19 -40.3825 20 -42.9981
21 -40.8447 22 -40.9129 23 -40.9049 24 -40.3142 25 -41.0036
26 -40.7861 27 -41.0456 28 -40.5643 29 -41.0181
E-fermi : -4.8720 XC(G=0): -3.1457 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7946 2.00000
2 -16.5640 2.00000
3 -16.3725 2.00000
4 -16.3543 2.00000
5 -13.0196 2.00000
6 -11.7596 2.00000
7 -11.6561 2.00000
8 -11.6400 2.00000
9 -11.5829 2.00000
10 -11.0252 2.00000
11 -7.2571 2.00000
12 -7.1540 2.00000
13 -6.7484 2.00000
14 -6.5587 2.00000
15 -6.4408 2.00000
16 -6.3422 2.00000
17 -5.9971 2.00000
18 -5.6659 2.00000
19 -5.5456 2.00002
20 -5.3638 2.00278
21 -5.2911 2.01160
22 -5.2395 2.02606
23 -5.1820 2.05077
24 -5.0853 2.06146
25 -5.0539 2.02596
26 -5.0297 1.97412
27 -4.9940 1.84865
28 -4.9818 1.79137
29 -4.9384 1.52899
30 -4.9130 1.33874
31 -4.9013 1.24480
32 -4.8877 1.13255
33 -4.8593 0.89298
34 -4.8505 0.81947
35 -4.8241 0.60715
36 -4.8146 0.53550
37 -4.7734 0.26741
38 -4.7535 0.16672
39 -4.6541 -0.06419
40 -4.6184 -0.07037
41 -4.5221 -0.03288
42 -4.4221 -0.00658
43 -4.3389 -0.00107
44 -4.2618 -0.00014
45 -4.1804 -0.00001
46 -4.0219 -0.00000
47 -3.9650 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7945 2.00000
2 -16.5639 2.00000
3 -16.3725 2.00000
4 -16.3543 2.00000
5 -13.0196 2.00000
6 -11.7596 2.00000
7 -11.6565 2.00000
8 -11.6396 2.00000
9 -11.5829 2.00000
10 -11.0252 2.00000
11 -7.2579 2.00000
12 -7.1543 2.00000
13 -6.7480 2.00000
14 -6.5576 2.00000
15 -6.4427 2.00000
16 -6.3401 2.00000
17 -6.0005 2.00000
18 -5.6608 2.00000
19 -5.5562 2.00001
20 -5.3482 2.00388
21 -5.3138 2.00769
22 -5.2173 2.03483
23 -5.1646 2.05853
24 -5.0868 2.06238
25 -5.0712 2.04937
26 -5.0199 1.94595
27 -5.0090 1.90913
28 -4.9489 1.60069
29 -4.9208 1.39958
30 -4.9126 1.33560
31 -4.9012 1.24374
32 -4.8751 1.02642
33 -4.8678 0.96434
34 -4.8555 0.86083
35 -4.8367 0.70617
36 -4.8133 0.52614
37 -4.7724 0.26212
38 -4.7583 0.18919
39 -4.6725 -0.04979
40 -4.6332 -0.07061
41 -4.5425 -0.04179
42 -4.4161 -0.00585
43 -4.3398 -0.00109
44 -4.2590 -0.00013
45 -4.1765 -0.00001
46 -4.0237 -0.00000
47 -3.9676 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7945 2.00000
2 -16.5639 2.00000
3 -16.3725 2.00000
4 -16.3543 2.00000
5 -13.0196 2.00000
6 -11.7594 2.00000
7 -11.6563 2.00000
8 -11.6400 2.00000
9 -11.5829 2.00000
10 -11.0252 2.00000
11 -7.2570 2.00000
12 -7.1541 2.00000
13 -6.7481 2.00000
14 -6.5584 2.00000
15 -6.4408 2.00000
16 -6.3416 2.00000
17 -5.9969 2.00000
18 -5.6676 2.00000
19 -5.5460 2.00002
20 -5.3646 2.00273
21 -5.2919 2.01145
22 -5.2171 2.03492
23 -5.1559 2.06206
24 -5.1275 2.07011
25 -5.0827 2.05966
26 -5.0342 1.98569
27 -4.9859 1.81172
28 -4.9556 1.64374
29 -4.9418 1.55295
30 -4.9316 1.48065
31 -4.9076 1.29592
32 -4.8873 1.12904
33 -4.8567 0.87048
34 -4.8383 0.71896
35 -4.8256 0.61871
36 -4.7927 0.38350
37 -4.7712 0.25529
38 -4.7544 0.17070
39 -4.6520 -0.06528
40 -4.6193 -0.07048
41 -4.5269 -0.03489
42 -4.4233 -0.00674
43 -4.3417 -0.00115
44 -4.2624 -0.00014
45 -4.1815 -0.00001
46 -4.0248 -0.00000
47 -3.9761 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7944 2.00000
2 -16.5639 2.00000
3 -16.3725 2.00000
4 -16.3543 2.00000
5 -13.0196 2.00000
6 -11.7594 2.00000
7 -11.6567 2.00000
8 -11.6396 2.00000
9 -11.5829 2.00000
10 -11.0252 2.00000
11 -7.2578 2.00000
12 -7.1543 2.00000
13 -6.7477 2.00000
14 -6.5573 2.00000
15 -6.4426 2.00000
16 -6.3396 2.00000
17 -6.0003 2.00000
18 -5.6621 2.00000
19 -5.5567 2.00001
20 -5.3445 2.00418
21 -5.3128 2.00784
22 -5.1863 2.04876
23 -5.1615 2.05983
24 -5.1318 2.06938
25 -5.0826 2.05956
26 -5.0412 2.00175
27 -4.9689 1.72305
28 -4.9529 1.62667
29 -4.9265 1.44238
30 -4.9185 1.38203
31 -4.9025 1.25474
32 -4.8800 1.06742
33 -4.8601 0.89944
34 -4.8501 0.81621
35 -4.8309 0.65998
36 -4.8078 0.48620
37 -4.7651 0.22304
38 -4.7588 0.19170
39 -4.6706 -0.05170
40 -4.6336 -0.07058
41 -4.5463 -0.04349
42 -4.4164 -0.00589
43 -4.3427 -0.00117
44 -4.2593 -0.00013
45 -4.1773 -0.00001
46 -4.0283 -0.00000
47 -3.9635 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000
16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.353 0.002 0.000 -10.198 0.002 0.000
0.001 0.001 0.002 -7.355 0.002 0.002 -10.202 0.003
0.000 0.000 0.000 0.002 -7.338 0.000 0.003 -10.176
0.001 0.001 -10.198 0.002 0.000 -13.498 0.003 0.001
-0.002 -0.002 0.002 -10.202 0.003 0.003 -13.503 0.005
0.000 0.001 0.000 0.003 -10.176 0.001 0.005 -13.463
total augmentation occupancy for first ion, spin component: 1
2.799 -0.456 -0.080 0.237 -0.002 0.014 -0.032 -0.000
-0.456 0.182 0.103 -0.314 0.005 -0.013 0.031 -0.001
-0.080 0.103 1.110 -0.052 0.051 -0.049 0.031 -0.022
0.237 -0.314 -0.052 1.171 -0.003 0.031 -0.089 0.010
-0.002 0.005 0.051 -0.003 1.266 -0.022 0.010 -0.057
0.014 -0.013 -0.049 0.031 -0.022 0.003 -0.004 0.002
-0.032 0.031 0.031 -0.089 0.010 -0.004 0.009 -0.001
-0.000 -0.001 -0.022 0.010 -0.057 0.002 -0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.65552 104.46773 -319.05472 3.07909 -57.58408 11.68111
Hartree 351.19064 662.56406 281.88300 -4.35352 -54.81003 -0.30463
E(xc) -195.22604 -195.44081 -195.25986 -0.10666 -0.40192 -0.04168
Local -744.63758 -1394.60318 -593.22512 -5.31451 110.12752 -15.22235
n-local 165.74710 172.18310 164.20193 3.23685 4.73356 1.71351
augment -33.35773 -34.19042 -32.82260 -0.63103 -0.44074 -0.20502
Kinetic 665.78816 655.06593 662.44425 8.34801 6.10681 3.23967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6816844 -24.4842909 -26.3638308 4.2582234 7.7311003 0.8606102
in kB -19.7911064 -18.1611925 -19.5553389 3.1585319 5.7345341 0.6383565
external PRESSURE = -19.1692126 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.143E+02 0.319E+00 0.179E+02 -.137E+02 0.247E+01 -.267E+02 -.446E-02 -.420E+01 0.134E+02 -.668E-03 -.972E-03 0.442E-03
0.174E+02 0.195E+02 -.238E+02 -.154E+02 -.221E+02 0.263E+02 -.304E+01 0.409E+01 -.360E+01 -.652E-03 0.101E-02 -.135E-02
-.130E+02 -.135E+02 0.866E+01 0.124E+02 0.145E+02 -.832E+01 0.133E+01 -.175E+01 -.676E+00 -.150E-02 -.473E-03 0.110E-02
-.450E+00 -.117E+02 -.241E+02 0.133E+01 0.121E+02 0.258E+02 -.156E+01 -.592E+00 -.291E+01 -.135E-05 0.709E-03 -.853E-03
-.263E+02 0.213E+01 0.225E+02 0.224E+02 -.422E+01 -.208E+02 0.529E+01 0.299E+01 -.266E+01 0.114E-02 0.233E-02 -.104E-02
-.234E+02 -.482E+01 -.165E+02 0.250E+02 0.557E+01 0.173E+02 -.248E+01 -.115E+01 -.114E+01 0.363E-03 0.914E-03 -.106E-02
-.300E+02 0.177E+01 -.415E+02 0.302E+02 -.250E+01 0.447E+02 -.135E+01 0.901E+00 -.512E+01 -.701E-03 -.317E-03 -.107E-03
0.382E+02 0.264E+02 0.171E+02 -.402E+02 -.295E+02 -.140E+02 -.191E+01 -.338E+01 -.816E+01 -.596E-03 0.192E-03 -.685E-03
0.215E+02 -.159E+02 0.201E+02 -.239E+02 0.182E+02 -.190E+02 0.405E+01 -.409E+01 -.182E+01 -.157E-03 -.111E-02 0.102E-02
-.107E+02 0.178E+02 0.209E+02 0.116E+02 -.188E+02 -.207E+02 -.116E+01 0.135E+01 -.309E+00 0.307E-02 -.161E-02 0.689E-03
-.186E+01 0.250E+01 0.123E+02 0.189E+01 -.274E+01 -.120E+02 -.871E+00 0.156E+01 0.222E+00 0.369E-03 -.126E-02 0.587E-03
-.298E+01 -.141E+01 0.240E+01 0.293E+01 0.137E+01 -.232E+01 0.120E-02 0.146E-01 -.838E-02 -.938E-04 -.678E-03 0.857E-03
-.131E+02 -.365E+01 0.128E+02 0.125E+02 0.319E+01 -.121E+02 -.942E+00 -.650E+00 0.794E+00 0.562E-03 0.137E-02 0.794E-04
0.964E+01 -.315E+01 -.897E+01 -.978E+01 0.241E+01 0.847E+01 0.169E-02 -.595E-01 -.137E+00 0.266E-03 -.234E-03 -.114E-03
-.194E+01 0.139E+00 -.559E+00 0.183E+01 -.141E+00 0.876E+00 -.320E-01 0.382E-01 0.828E-01 -.181E-03 -.715E-05 -.164E-03
-.945E+01 -.112E+01 0.402E+01 0.911E+01 0.121E+01 -.403E+01 -.970E-01 0.107E+00 0.220E-01 0.542E-05 -.645E-03 0.447E-03
-.447E+01 -.283E+00 -.405E+01 0.474E+01 0.383E+00 0.404E+01 0.287E-01 -.225E-01 0.294E-01 0.103E-03 -.231E-03 -.921E-03
0.354E+01 0.194E+01 -.392E+01 -.333E+01 -.162E+01 0.380E+01 0.102E-01 0.668E-01 -.730E-02 0.387E-03 -.427E-04 -.257E-03
0.646E+01 -.964E+00 0.437E+01 -.594E+01 0.105E+01 -.369E+01 0.687E-01 -.687E-01 0.213E+00 0.276E-03 0.343E-03 -.571E-03
-.208E+01 -.174E+02 -.125E+02 0.774E+01 0.280E+02 0.187E+02 -.193E+01 -.378E+01 -.245E+01 -.190E-03 -.108E-03 -.333E-03
-.530E+00 -.427E+01 0.175E+01 0.579E+00 0.375E+01 -.201E+01 0.809E-01 -.148E+00 0.299E-01 -.204E-02 0.863E-03 -.156E-03
0.329E+01 -.262E+01 0.122E+02 -.321E+01 0.216E+01 -.115E+02 0.522E-01 -.111E+00 0.312E+00 -.171E-03 0.189E-03 -.396E-04
0.116E+02 0.121E+02 -.214E+02 -.108E+02 -.107E+02 0.193E+02 0.441E+00 0.589E+00 -.707E+00 -.429E-03 -.632E-03 0.297E-03
0.773E+01 -.298E+01 -.699E+01 -.736E+01 0.298E+01 0.696E+01 0.629E-01 -.792E-01 -.697E-02 -.142E-03 0.158E-03 -.162E-03
0.152E+02 -.354E+01 0.794E+01 -.145E+02 0.269E+01 -.647E+01 0.173E+00 -.153E+00 0.265E+00 0.388E-03 -.522E-03 0.380E-03
-.396E+01 -.219E+01 -.824E+00 0.360E+01 0.425E+00 0.902E+00 -.119E+00 -.313E+00 0.222E-01 0.759E-04 -.215E-03 -.458E-03
-.294E+01 0.450E+01 -.241E+01 0.309E+01 -.291E+01 0.243E+01 0.605E-01 0.363E+00 0.141E-01 0.250E-03 -.487E-03 -.885E-03
0.426E+01 0.327E+01 0.898E+01 -.455E+01 -.251E+01 -.871E+01 -.233E-01 0.106E+00 0.787E-01 -.423E-04 0.194E-03 -.721E-04
-.201E+01 0.541E+01 0.773E+01 0.184E+01 -.472E+01 -.726E+01 -.315E-01 0.548E-01 0.428E-01 -.837E-03 0.163E-02 0.100E-02
-----------------------------------------------------------------------------------------------
0.390E+01 0.830E+01 0.142E+02 -.202E-13 0.799E-14 -.533E-14 -.389E+01 -.831E+01 -.142E+02 -.114E-02 0.361E-03 -.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12587 11.78387 7.70169 0.580863 -1.409404 4.623817
14.44199 7.85232 9.35975 -1.070075 1.507478 -1.115128
7.26298 4.84622 5.22187 0.660925 -0.760875 -0.342367
1.17906 3.82625 9.32501 -0.680023 -0.218333 -1.137835
3.76400 0.74455 5.89766 1.368934 0.901706 -0.989631
6.49231 1.46155 10.04404 -0.861218 -0.404907 -0.345876
2.95251 0.08100 9.78870 -1.119267 0.168568 -1.946701
11.97069 1.39115 7.02400 -3.933585 -6.484212 -5.016392
0.45146 9.10941 3.96216 1.643745 -1.738436 -0.688204
1.92408 5.58691 4.65498 -0.309244 0.390845 -0.056887
1.28570 7.52292 3.72210 -0.840833 1.316613 0.442670
7.56378 7.89187 2.08240 -0.048608 -0.027504 0.069174
5.11207 1.63008 4.77951 -1.615370 -1.113625 1.473679
12.60690 10.76296 9.75826 -0.131815 -0.793377 -0.634237
1.68266 9.67380 0.69863 -0.142670 0.035923 0.399526
4.08836 8.94040 4.06268 -0.435112 0.200518 0.014069
4.45401 6.62195 8.85236 0.301527 0.078086 0.015495
10.07537 9.10497 10.00289 0.212955 0.387679 -0.120906
14.83617 3.86367 6.41531 0.588756 0.020914 0.897012
12.47543 2.34890 7.62584 3.730258 6.801877 3.765745
10.12404 3.75990 5.55739 0.127159 -0.664908 -0.223510
11.76633 2.19228 4.43516 0.133353 -0.565790 1.056820
0.48377 10.86707 9.02503 1.284348 1.962931 -2.832103
12.31280 4.21550 9.34926 0.436979 -0.076494 -0.032727
13.32983 9.35106 8.26366 0.903388 -0.996271 1.731650
7.46540 9.75360 8.87420 -0.479356 -2.078924 0.099341
6.88392 7.90299 8.84101 0.210433 1.951290 0.032489
12.87028 0.04847 4.18025 -0.319553 0.863393 0.346211
8.49762 2.35325 3.77113 -0.196893 0.745236 0.514808
-----------------------------------------------------------------------------------
total drift: 0.006162 -0.011588 0.004016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1342333229 eV
energy without entropy= -38.8239685326 energy(sigma->0) = -39.03081173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.123 1.594 0.001 2.718
2 1.137 1.566 0.000 2.704
3 1.141 1.559 0.000 2.700
4 0.960 0.423 0.001 1.383
5 0.947 0.446 0.011 1.404
6 0.947 0.469 0.001 1.417
7 0.940 0.445 0.004 1.389
8 0.923 0.664 0.060 1.647
9 0.935 0.474 0.011 1.420
10 1.324 2.525 0.000 3.849
11 0.115 0.000 0.000 0.115
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.101 0.000 0.000 0.101
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.191 0.001 0.000 0.192
21 0.092 0.000 0.000 0.092
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.093 0.000 0.000 0.093
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.17 0.09 22.57
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 41.350
User time (sec): 39.504
System time (sec): 1.846
Elapsed time (sec): 41.466
Maximum memory used (kb): 1240568.
Average memory used (kb): N/A
Minor page faults: 227178
Major page faults: 0
Voluntary context switches: 527