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 2024.08.17 01:05:25
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.682 0.462 0.595- 2 1.00 3 1.02
2 0.703 0.466 0.656- 1 1.00
3 0.720 0.459 0.550- 1 1.02
4 0.152 0.517 0.367- 25 1.10
5 0.209 0.609 0.367- 25 1.10
6 0.222 0.518 0.293- 25 1.10
7 0.112 0.548 0.658- 26 1.10
8 0.151 0.636 0.598- 26 1.10
9 0.108 0.550 0.539- 26 1.10
10 0.421 0.429 0.295- 27 1.10
11 0.421 0.339 0.373- 27 1.10
12 0.348 0.408 0.360- 27 1.10
13 0.529 0.269 0.573- 28 1.09
14 0.534 0.352 0.479- 28 1.09
15 0.592 0.420 0.592-
16 0.249 0.689 0.504- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.331 0.655 0.477- 29 1.10
19 0.442 0.618 0.558- 30 1.10
20 0.452 0.555 0.659- 30 1.10
21 0.515 0.551 0.575- 30 1.10
22 0.326 0.445 0.641- 24 1.10
23 0.311 0.377 0.547- 24 1.10
24 0.328 0.444 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.205 0.536 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.564 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.403 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.333 0.544- 13 1.09 14 1.09 36 1.36
29 0.290 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.554 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.417 0.458 0.534- 35 1.65 36 1.69 30 1.86 24 1.87
32 0.264 0.524 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.246 0.490 0.423- 25 1.42 32 1.66
34 0.199 0.512 0.595- 26 1.42 32 1.66
35 0.428 0.468 0.425- 27 1.43 31 1.65
36 0.453 0.362 0.569- 28 1.36 31 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.682113240 0.461904050 0.595209280
0.702645180 0.465672610 0.655648600
0.719960870 0.458848870 0.549785760
0.152481310 0.516711620 0.367451420
0.209132770 0.609058630 0.367250660
0.222037270 0.517924570 0.293069800
0.111897270 0.547583860 0.657503740
0.151281780 0.636266240 0.597880500
0.107946680 0.550032000 0.538597070
0.420976950 0.428858120 0.294579540
0.420598210 0.338943460 0.372877130
0.347512220 0.407572790 0.359591300
0.529328630 0.269030140 0.573100810
0.533614270 0.351527300 0.478801640
0.592372690 0.420220530 0.591642470
0.248617630 0.688985330 0.504464050
0.306427920 0.665772770 0.590911320
0.331067030 0.654631890 0.477409880
0.442236220 0.617807220 0.558481360
0.451893130 0.555322730 0.658581670
0.514915470 0.550979280 0.575040320
0.326140040 0.444655110 0.641191470
0.311267780 0.376909120 0.547232760
0.327869640 0.444082830 0.567645540
0.205350590 0.536079260 0.360447040
0.140068170 0.564202120 0.596742520
0.402627240 0.407356110 0.360239770
0.514843960 0.332589250 0.544446770
0.289587230 0.644241830 0.524458480
0.460546770 0.554468310 0.586118080
0.417215530 0.457917570 0.534062670
0.263631140 0.524027740 0.526443160
0.245855950 0.490176260 0.423496740
0.199196600 0.511619120 0.595376570
0.427903770 0.468490520 0.425192010
0.453094890 0.361857740 0.568937750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.68211324 0.46190405 0.59520928
0.70264518 0.46567261 0.65564860
0.71996087 0.45884887 0.54978576
0.15248131 0.51671162 0.36745142
0.20913277 0.60905863 0.36725066
0.22203727 0.51792457 0.29306980
0.11189727 0.54758386 0.65750374
0.15128178 0.63626624 0.59788050
0.10794668 0.55003200 0.53859707
0.42097695 0.42885812 0.29457954
0.42059821 0.33894346 0.37287713
0.34751222 0.40757279 0.35959130
0.52932863 0.26903014 0.57310081
0.53361427 0.35152730 0.47880164
0.59237269 0.42022053 0.59164247
0.24861763 0.68898533 0.50446405
0.30642792 0.66577277 0.59091132
0.33106703 0.65463189 0.47740988
0.44223622 0.61780722 0.55848136
0.45189313 0.55532273 0.65858167
0.51491547 0.55097928 0.57504032
0.32614004 0.44465511 0.64119147
0.31126778 0.37690912 0.54723276
0.32786964 0.44408283 0.56764554
0.20535059 0.53607926 0.36044704
0.14006817 0.56420212 0.59674252
0.40262724 0.40735611 0.36023977
0.51484396 0.33258925 0.54444677
0.28958723 0.64424183 0.52445848
0.46054677 0.55446831 0.58611808
0.41721553 0.45791757 0.53406267
0.26363114 0.52402774 0.52644316
0.24585595 0.49017626 0.42349674
0.19919660 0.51161912 0.59537657
0.42790377 0.46849052 0.42519201
0.45309489 0.36185774 0.56893775
position of ions in cartesian coordinates (Angst):
13.64226480 6.92856075 8.92813920
14.05290360 6.98508915 9.83472900
14.39921740 6.88273305 8.24678640
3.04962620 7.75067430 5.51177130
4.18265540 9.13587945 5.50875990
4.44074540 7.76886855 4.39604700
2.23794540 8.21375790 9.86255610
3.02563560 9.54399360 8.96820750
2.15893360 8.25048000 8.07895605
8.41953900 6.43287180 4.41869310
8.41196420 5.08415190 5.59315695
6.95024440 6.11359185 5.39386950
10.58657260 4.03545210 8.59651215
10.67228540 5.27290950 7.18202460
11.84745380 6.30330795 8.87463705
4.97235260 10.33477995 7.56696075
6.12855840 9.98659155 8.86366980
6.62134060 9.81947835 7.16114820
8.84472440 9.26710830 8.37722040
9.03786260 8.32984095 9.87872505
10.29830940 8.26468920 8.62560480
6.52280080 6.66982665 9.61787205
6.22535560 5.65363680 8.20849140
6.55739280 6.66124245 8.51468310
4.10701180 8.04118890 5.40670560
2.80136340 8.46303180 8.95113780
8.05254480 6.11034165 5.40359655
10.29687920 4.98883875 8.16670155
5.79174460 9.66362745 7.86687720
9.21093540 8.31702465 8.79177120
8.34431060 6.86876355 8.01094005
5.27262280 7.86041610 7.89664740
4.91711900 7.35264390 6.35245110
3.98393200 7.67428680 8.93064855
8.55807540 7.02735780 6.37788015
9.06189780 5.42786610 8.53406625
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2525
Maximum index for augmentation-charges 2261 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6872130E+03 (-0.2066989E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.76349753
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.03795334
eigenvalues EBANDS = -542.17697786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.21302625 eV
energy without entropy = 687.17507291 energy(sigma->0) = 687.20037514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5806227E+03 (-0.5250752E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.76349753
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00454778
eigenvalues EBANDS = -1122.75720573
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.59029725 eV
energy without entropy = 106.59484503 energy(sigma->0) = 106.59181318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2520776E+03 (-0.2455114E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.76349753
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02035024
eigenvalues EBANDS = -1374.85966822
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.48726721 eV
energy without entropy = -145.50761745 energy(sigma->0) = -145.49405062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2300445E+02 (-0.2288800E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.76349753
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01282087
eigenvalues EBANDS = -1397.85658717
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.49171554 eV
energy without entropy = -168.50453641 energy(sigma->0) = -168.49598916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4922522E+00 (-0.4911231E+00)
number of electron 86.9999970 magnetization 30.9787413
augmentation part 4.3071469 magnetization 30.0157478
Broyden mixing:
rms(total) = 0.41855E+01 rms(broyden)= 0.41835E+01
rms(prec ) = 0.43719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8312.24703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.76349753
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01249447
eigenvalues EBANDS = -1398.34851302
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.98396779 eV
energy without entropy = -168.99646226 energy(sigma->0) = -168.98813261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1031156E+03 (-0.2462586E+02)
number of electron 86.9999984 magnetization 27.2466988
augmentation part 3.8089851 magnetization 24.0037656
Broyden mixing:
rms(total) = 0.21686E+01 rms(broyden)= 0.21662E+01
rms(prec ) = 0.22557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8511.92303533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.60786863
PAW double counting = 4240.61074165 -4220.21164296
entropy T*S EENTRO = 0.01280061
eigenvalues EBANDS = -1191.07037392
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86841516 eV
energy without entropy = -65.88121578 energy(sigma->0) = -65.87268203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4609880E+02 (-0.5213231E+01)
number of electron 86.9999984 magnetization 23.2283772
augmentation part 3.6141724 magnetization 20.4474740
Broyden mixing:
rms(total) = 0.12983E+01 rms(broyden)= 0.12980E+01
rms(prec ) = 0.13408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
0.9990 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8596.67294127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.84735781
PAW double counting = 5529.94310456 -5509.88036139
entropy T*S EENTRO = -0.03210655
eigenvalues EBANDS = -1118.27749146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.96721215 eV
energy without entropy = -111.93510561 energy(sigma->0) = -111.95650997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1943325E+02 (-0.1301196E+01)
number of electron 86.9999980 magnetization 21.0190555
augmentation part 3.6217603 magnetization 19.7931518
Broyden mixing:
rms(total) = 0.11405E+01 rms(broyden)= 0.11381E+01
rms(prec ) = 0.12034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
1.0912 0.6747 0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8643.05352073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.12140027
PAW double counting = 6551.97499103 -6532.14276469
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -1079.41158830
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.40045819 eV
energy without entropy = -131.40625626 energy(sigma->0) = -131.40239088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1032784E+02 (-0.6927401E+00)
number of electron 86.9999980 magnetization 16.3314935
augmentation part 3.5805870 magnetization 15.1644217
Broyden mixing:
rms(total) = 0.76716E+00 rms(broyden)= 0.76677E+00
rms(prec ) = 0.79603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
1.1846 1.1846 0.9388 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8661.31657756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.08202743
PAW double counting = 6912.95626091 -6893.14616535
entropy T*S EENTRO = 0.01676995
eigenvalues EBANDS = -1064.42583954
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.72829800 eV
energy without entropy = -141.74506795 energy(sigma->0) = -141.73388798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2095959E+02 (-0.3360475E+01)
number of electron 86.9999987 magnetization 14.8295935
augmentation part 3.5195120 magnetization 13.6921562
Broyden mixing:
rms(total) = 0.13570E+01 rms(broyden)= 0.13532E+01
rms(prec ) = 0.15274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
1.6783 1.2794 0.6032 0.6032 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8681.29090127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.98045814
PAW double counting = 7378.92153793 -7358.95344069
entropy T*S EENTRO = 0.01641918
eigenvalues EBANDS = -1052.46718812
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.68788868 eV
energy without entropy = -162.70430786 energy(sigma->0) = -162.69336174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1661541E+01 (-0.4501101E+00)
number of electron 86.9999983 magnetization 14.1378431
augmentation part 3.5631629 magnetization 14.4963849
Broyden mixing:
rms(total) = 0.75596E+00 rms(broyden)= 0.75399E+00
rms(prec ) = 0.85021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
1.6692 1.4810 0.7289 0.6576 0.3464 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8689.25443817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.11301329
PAW double counting = 7528.51151749 -7508.51307393
entropy T*S EENTRO = -0.02647238
eigenvalues EBANDS = -1044.28520199
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.34942953 eV
energy without entropy = -164.32295716 energy(sigma->0) = -164.34060541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1731550E+01 (-0.1165525E+00)
number of electron 86.9999983 magnetization 12.3406340
augmentation part 3.5631390 magnetization 13.1025940
Broyden mixing:
rms(total) = 0.65330E+00 rms(broyden)= 0.65225E+00
rms(prec ) = 0.72270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
1.6372 1.6372 0.4587 0.4587 0.6866 0.6866 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8691.59967050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.15106876
PAW double counting = 7546.33215589 -7526.32726634
entropy T*S EENTRO = 0.01217365
eigenvalues EBANDS = -1042.75466672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.08097910 eV
energy without entropy = -166.09315274 energy(sigma->0) = -166.08503698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4115418E+01 (-0.1504039E+00)
number of electron 86.9999982 magnetization 9.1499160
augmentation part 3.5607696 magnetization 9.9223383
Broyden mixing:
rms(total) = 0.64787E+00 rms(broyden)= 0.64779E+00
rms(prec ) = 0.73157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
1.8263 1.5849 0.9825 0.9825 0.5498 0.5498 0.6291 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.90005111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.94919341
PAW double counting = 7539.13939957 -7519.06556052
entropy T*S EENTRO = 0.00614662
eigenvalues EBANDS = -1042.43075161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.19639749 eV
energy without entropy = -170.20254411 energy(sigma->0) = -170.19844636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5555342E+01 (-0.3410244E+00)
number of electron 86.9999982 magnetization 7.0597871
augmentation part 3.5481907 magnetization 7.9173231
Broyden mixing:
rms(total) = 0.68174E+00 rms(broyden)= 0.68167E+00
rms(prec ) = 0.73061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
2.1503 1.4890 1.1493 1.1493 0.5185 0.5185 0.7172 0.7172 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8700.59362301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.63983470
PAW double counting = 7537.37515908 -7517.24946324
entropy T*S EENTRO = 0.01234098
eigenvalues EBANDS = -1037.04121376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.75173908 eV
energy without entropy = -175.76408007 energy(sigma->0) = -175.75585275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4469251E+01 (-0.3888099E+00)
number of electron 86.9999984 magnetization 5.8601110
augmentation part 3.5296943 magnetization 6.7458571
Broyden mixing:
rms(total) = 0.42248E+00 rms(broyden)= 0.42228E+00
rms(prec ) = 0.44452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.2379 1.5355 1.3487 1.3487 0.5351 0.5351 0.6850 0.6850 0.6127 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8704.30140051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.58166542
PAW double counting = 7542.19960171 -7522.08891907
entropy T*S EENTRO = 0.01274132
eigenvalues EBANDS = -1033.72990476
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.22098975 eV
energy without entropy = -180.23373107 energy(sigma->0) = -180.22523686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3387527E+01 (-0.7096573E+00)
number of electron 86.9999982 magnetization 5.3874459
augmentation part 3.5519658 magnetization 6.0962093
Broyden mixing:
rms(total) = 0.58346E+00 rms(broyden)= 0.57999E+00
rms(prec ) = 0.62933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
2.1739 1.7817 1.3524 1.3524 0.5338 0.5338 0.7243 0.7243 0.5822 0.5822
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8703.45998314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.75177929
PAW double counting = 7516.20616264 -7496.09700139
entropy T*S EENTRO = -0.01274779
eigenvalues EBANDS = -1035.10195215
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.60851638 eV
energy without entropy = -183.59576860 energy(sigma->0) = -183.60426712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5066192E+00 (-0.3517345E-01)
number of electron 86.9999981 magnetization 4.8502612
augmentation part 3.5573908 magnetization 5.7821085
Broyden mixing:
rms(total) = 0.57129E+00 rms(broyden)= 0.57091E+00
rms(prec ) = 0.62969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
2.1868 1.7700 1.3609 1.3609 0.5314 0.5314 0.7245 0.7245 0.5721 0.5721
0.3358 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8703.62260667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.51402279
PAW double counting = 7508.84067713 -7488.72928056
entropy T*S EENTRO = 0.02053643
eigenvalues EBANDS = -1035.24371082
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.11513556 eV
energy without entropy = -184.13567198 energy(sigma->0) = -184.12198103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7598374E+00 (-0.4155725E-01)
number of electron 86.9999981 magnetization 3.9591069
augmentation part 3.5571913 magnetization 4.8592321
Broyden mixing:
rms(total) = 0.52232E+00 rms(broyden)= 0.52218E+00
rms(prec ) = 0.59675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.2333 1.9175 1.9175 1.4259 0.8087 0.8087 0.5233 0.5233 0.6632 0.6632
0.6226 0.5502 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8703.63923446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.01237850
PAW double counting = 7498.13524734 -7478.02814653
entropy T*S EENTRO = 0.00601283
eigenvalues EBANDS = -1035.46645685
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.87497301 eV
energy without entropy = -184.88098583 energy(sigma->0) = -184.87697728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3336475E+00 (-0.2242071E+00)
number of electron 86.9999981 magnetization 2.3712476
augmentation part 3.5512875 magnetization 3.3030390
Broyden mixing:
rms(total) = 0.60092E+00 rms(broyden)= 0.60074E+00
rms(prec ) = 0.66142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.3666 2.3666 1.6063 1.6063 1.1060 1.1060 0.5169 0.5169 0.6686 0.6686
0.6384 0.6384 0.5841 0.5841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8700.95748900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.12969200
PAW double counting = 7464.68171964 -7444.55104893
entropy T*S EENTRO = 0.00631377
eigenvalues EBANDS = -1037.62303419
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.20862055 eV
energy without entropy = -185.21493432 energy(sigma->0) = -185.21072514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1315497E+01 (-0.9479285E-01)
number of electron 86.9999980 magnetization 1.5205135
augmentation part 3.5504744 magnetization 2.5133769
Broyden mixing:
rms(total) = 0.43299E+00 rms(broyden)= 0.43296E+00
rms(prec ) = 0.47798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
3.2653 2.1515 1.6056 1.6056 1.0382 1.0382 0.6637 0.6637 0.5167 0.5167
0.6848 0.6848 0.6338 0.5648 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8698.07915140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.61302313
PAW double counting = 7399.28747834 -7379.12250460
entropy T*S EENTRO = 0.02342347
eigenvalues EBANDS = -1040.35161279
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.52411769 eV
energy without entropy = -186.54754116 energy(sigma->0) = -186.53192551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6227687E+00 (-0.4781924E-01)
number of electron 86.9999980 magnetization 0.9645688
augmentation part 3.5436159 magnetization 1.8908215
Broyden mixing:
rms(total) = 0.25832E+00 rms(broyden)= 0.25822E+00
rms(prec ) = 0.29640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
3.8236 2.2034 1.6659 1.6659 1.1961 0.8148 0.8148 0.5185 0.5185 0.8776
0.6503 0.6503 0.6547 0.5528 0.5440 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8698.37648397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14252347
PAW double counting = 7388.12796240 -7367.96555135
entropy T*S EENTRO = 0.00605017
eigenvalues EBANDS = -1040.18661330
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.14688642 eV
energy without entropy = -187.15293659 energy(sigma->0) = -187.14890314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3035025E+00 (-0.1129578E-01)
number of electron 86.9999981 magnetization 0.2507902
augmentation part 3.5396360 magnetization 1.1116309
Broyden mixing:
rms(total) = 0.21199E+00 rms(broyden)= 0.21195E+00
rms(prec ) = 0.24605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
4.1899 1.8496 1.8496 2.1659 1.0696 1.0696 1.2758 0.5183 0.5183 0.6508
0.6508 0.8533 0.6637 0.6637 0.6766 0.5281 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8698.05384897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83224553
PAW double counting = 7380.53042078 -7360.37038504
entropy T*S EENTRO = 0.01284982
eigenvalues EBANDS = -1040.50689722
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.45038895 eV
energy without entropy = -187.46323877 energy(sigma->0) = -187.45467223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4379463E+00 (-0.4499359E-01)
number of electron 86.9999981 magnetization 0.1020119
augmentation part 3.5300468 magnetization 1.0172040
Broyden mixing:
rms(total) = 0.23927E+00 rms(broyden)= 0.23868E+00
rms(prec ) = 0.24453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
4.1137 2.0018 2.0018 2.2070 1.1828 1.1828 1.2894 0.5181 0.5181 0.6775
0.6775 0.8621 0.6465 0.6465 0.7071 0.5227 0.5222 0.5222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8695.26128971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28343927
PAW double counting = 7373.42284382 -7353.26468120
entropy T*S EENTRO = 0.01238480
eigenvalues EBANDS = -1043.18625836
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.88833523 eV
energy without entropy = -187.90072003 energy(sigma->0) = -187.89246350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3395111E+00 (-0.2993471E-01)
number of electron 86.9999982 magnetization 0.1746765
augmentation part 3.5246904 magnetization 0.9456001
Broyden mixing:
rms(total) = 0.28433E+00 rms(broyden)= 0.28374E+00
rms(prec ) = 0.29421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.9513 2.3542 1.9792 1.9792 1.3021 1.3021 1.1827 0.7666 0.7666 0.5182
0.5182 0.8804 0.6310 0.6310 0.7031 0.6038 0.6038 0.5294 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8692.84072712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93742999
PAW double counting = 7360.87288215 -7340.71091733
entropy T*S EENTRO = -0.00718096
eigenvalues EBANDS = -1045.58455922
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.22784633 eV
energy without entropy = -188.22066537 energy(sigma->0) = -188.22545268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.8897972E-01 (-0.3640194E-02)
number of electron 86.9999982 magnetization 0.0151111
augmentation part 3.5267391 magnetization 0.7892478
Broyden mixing:
rms(total) = 0.25139E+00 rms(broyden)= 0.25137E+00
rms(prec ) = 0.25896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
4.0221 2.5617 1.8870 1.8870 1.4711 1.2948 1.2948 1.0011 1.0011 0.5182
0.5182 0.6627 0.6627 0.8923 0.7054 0.7054 0.6557 0.5604 0.5604 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8692.13801194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.79732536
PAW double counting = 7355.92285711 -7335.75832503
entropy T*S EENTRO = -0.00841508
eigenvalues EBANDS = -1046.23748262
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.31682606 eV
energy without entropy = -188.30841098 energy(sigma->0) = -188.31402103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2373188E+00 (-0.6938887E-02)
number of electron 86.9999982 magnetization -0.2390676
augmentation part 3.5272414 magnetization 0.5107359
Broyden mixing:
rms(total) = 0.24880E+00 rms(broyden)= 0.24876E+00
rms(prec ) = 0.25777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
4.4608 2.1390 2.1390 2.2078 2.2078 1.2237 1.2237 1.0006 1.0006 0.5181
0.5181 0.6881 0.6881 0.8984 0.6841 0.6841 0.7404 0.6068 0.6068 0.5530
0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8690.40521317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.49348210
PAW double counting = 7348.77811349 -7328.60817803
entropy T*S EENTRO = -0.01201681
eigenvalues EBANDS = -1047.90555856
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.55414482 eV
energy without entropy = -188.54212802 energy(sigma->0) = -188.55013922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3131628E+00 (-0.2433813E-01)
number of electron 86.9999983 magnetization -0.2567409
augmentation part 3.5287190 magnetization 0.7086619
Broyden mixing:
rms(total) = 0.25379E+00 rms(broyden)= 0.25294E+00
rms(prec ) = 0.26132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
4.5206 2.2212 2.2212 2.1469 2.1469 1.2467 1.2467 1.0330 1.0330 0.5181
0.5181 0.6886 0.6886 0.7991 0.7991 0.6813 0.6813 0.6027 0.6027 0.5421
0.5421 0.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8690.44495075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.27219348
PAW double counting = 7348.16138670 -7327.98843867
entropy T*S EENTRO = 0.01372332
eigenvalues EBANDS = -1047.98644786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.86730763 eV
energy without entropy = -188.88103095 energy(sigma->0) = -188.87188207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1368611E-01 (-0.1409503E-02)
number of electron 86.9999983 magnetization -0.2544946
augmentation part 3.5278687 magnetization 0.6801790
Broyden mixing:
rms(total) = 0.23963E+00 rms(broyden)= 0.23957E+00
rms(prec ) = 0.24990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
4.5278 2.2029 2.2029 2.1309 2.1309 1.2309 1.2309 1.0625 1.0625 0.5181
0.5181 0.6873 0.6873 0.7608 0.7608 0.7091 0.7091 0.6038 0.6038 0.5428
0.5428 0.2182 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8690.65236983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.30019897
PAW double counting = 7348.48509651 -7328.31225946
entropy T*S EENTRO = 0.01125838
eigenvalues EBANDS = -1047.79077224
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.85362151 eV
energy without entropy = -188.86487989 energy(sigma->0) = -188.85737431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1591888E-01 (-0.4183682E-04)
number of electron 86.9999983 magnetization -0.2585610
augmentation part 3.5279657 magnetization 0.6812782
Broyden mixing:
rms(total) = 0.24323E+00 rms(broyden)= 0.24323E+00
rms(prec ) = 0.25317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
4.5139 2.2078 2.2078 2.1247 2.1247 1.2285 1.2285 1.0720 1.0720 0.5181
0.5181 0.6862 0.6862 0.7133 0.7133 0.7634 0.7634 0.6013 0.6013 0.5408
0.5408 0.3216 0.3216 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8690.66603128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.31144969
PAW double counting = 7348.30560413 -7328.13280736
entropy T*S EENTRO = 0.01172794
eigenvalues EBANDS = -1047.77287191
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.83770264 eV
energy without entropy = -188.84943057 energy(sigma->0) = -188.84161195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5489958E-02 (-0.1299343E-03)
number of electron 86.9999983 magnetization -0.2902125
augmentation part 3.5278814 magnetization 0.6439730
Broyden mixing:
rms(total) = 0.23930E+00 rms(broyden)= 0.23930E+00
rms(prec ) = 0.24969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
4.4814 2.2165 2.2165 2.1380 2.1380 1.1901 1.1901 0.9279 0.9279 1.0929
1.0929 0.5181 0.5181 0.6817 0.6817 0.8156 0.8156 0.6400 0.6400 0.6090
0.6090 0.5430 0.5430 0.3782 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8690.78920123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.30787084
PAW double counting = 7346.91825603 -7326.74476413
entropy T*S EENTRO = 0.01116267
eigenvalues EBANDS = -1047.65174293
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.84319259 eV
energy without entropy = -188.85435526 energy(sigma->0) = -188.84691348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.4162109E-01 (-0.2300097E-02)
number of electron 86.9999983 magnetization -0.5183199
augmentation part 3.5277779 magnetization 0.4039812
Broyden mixing:
rms(total) = 0.21336E+00 rms(broyden)= 0.21335E+00
rms(prec ) = 0.22253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
4.8319 2.3986 2.3986 2.3566 2.3566 1.2548 1.2548 1.1014 1.1014 0.9838
0.9838 0.5182 0.5182 0.9575 0.7008 0.7008 0.5910 0.5910 0.7663 0.7159
0.7159 0.6599 0.5668 0.5284 0.5284 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8691.45602429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.27093715
PAW double counting = 7343.87221343 -7323.69722618
entropy T*S EENTRO = 0.00977735
eigenvalues EBANDS = -1046.98971731
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.88481368 eV
energy without entropy = -188.89459103 energy(sigma->0) = -188.88807280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1690506E+00 (-0.1615319E-02)
number of electron 86.9999983 magnetization -0.7798586
augmentation part 3.5279773 magnetization 0.1298398
Broyden mixing:
rms(total) = 0.14523E+00 rms(broyden)= 0.14521E+00
rms(prec ) = 0.15529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
5.9068 2.8352 2.8352 2.2554 2.2554 1.4650 1.4650 0.9776 0.9776 1.0544
1.0544 1.1296 0.5182 0.5182 0.6912 0.6912 0.8339 0.7866 0.7866 0.6195
0.6195 0.6549 0.5756 0.5756 0.5271 0.5271 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8692.26266769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.14293349
PAW double counting = 7343.18531356 -7323.00799069
entropy T*S EENTRO = 0.00812452
eigenvalues EBANDS = -1046.22480366
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.05386432 eV
energy without entropy = -189.06198884 energy(sigma->0) = -189.05657249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9857932E-01 (-0.3546210E-02)
number of electron 86.9999983 magnetization -0.8265779
augmentation part 3.5271251 magnetization 0.0765658
Broyden mixing:
rms(total) = 0.82203E-01 rms(broyden)= 0.82186E-01
rms(prec ) = 0.90943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
6.1923 2.9641 2.9641 2.3901 2.3901 1.4601 1.4601 0.9619 0.9619 1.3100
1.0426 1.0426 0.5182 0.5182 0.6918 0.6918 0.7819 0.7819 0.5811 0.5811
0.7715 0.6895 0.6895 0.6271 0.5355 0.5355 0.5205 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.66465172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.09080056
PAW double counting = 7345.50306739 -7325.32474925
entropy T*S EENTRO = 0.00747511
eigenvalues EBANDS = -1044.86961189
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.15244364 eV
energy without entropy = -189.15991875 energy(sigma->0) = -189.15493534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1501192E-01 (-0.2580876E-02)
number of electron 86.9999983 magnetization -0.8380082
augmentation part 3.5283797 magnetization 0.0795033
Broyden mixing:
rms(total) = 0.37140E-01 rms(broyden)= 0.36978E-01
rms(prec ) = 0.39867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
6.2382 2.9914 2.9914 2.2507 2.2507 1.4598 1.4598 0.9767 0.9767 1.2620
1.0205 1.0205 0.5182 0.5182 0.6873 0.6873 0.8903 0.8068 0.8068 0.5739
0.5739 0.6710 0.6710 0.6383 0.5292 0.5292 0.4643 0.4643 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.29398834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.07557991
PAW double counting = 7346.69934923 -7326.51911374
entropy T*S EENTRO = 0.00910268
eigenvalues EBANDS = -1044.24361145
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.16745556 eV
energy without entropy = -189.17655824 energy(sigma->0) = -189.17048979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4847401E-02 (-0.2137311E-03)
number of electron 86.9999983 magnetization -0.8804418
augmentation part 3.5288828 magnetization 0.0352580
Broyden mixing:
rms(total) = 0.29388E-01 rms(broyden)= 0.29347E-01
rms(prec ) = 0.31538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
6.2629 2.9750 2.9750 2.2924 2.2924 1.4817 1.4817 1.0113 1.0113 0.9739
0.9739 1.0218 1.0218 1.1295 0.5182 0.5182 0.9166 0.6950 0.6950 0.6016
0.6016 0.6665 0.6665 0.6515 0.5831 0.5831 0.5322 0.5322 0.5021 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.24052256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.06781805
PAW double counting = 7347.28314799 -7327.10248872
entropy T*S EENTRO = 0.00885478
eigenvalues EBANDS = -1044.29433866
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.17230296 eV
energy without entropy = -189.18115774 energy(sigma->0) = -189.17525456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2326206E-01 (-0.9853053E-03)
number of electron 86.9999983 magnetization -0.9577720
augmentation part 3.5301459 magnetization -0.0421929
Broyden mixing:
rms(total) = 0.14692E-01 rms(broyden)= 0.14505E-01
rms(prec ) = 0.15225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
6.5534 3.0266 3.0266 2.4376 2.4376 1.5437 1.5437 1.3922 1.3922 1.0016
1.0016 1.0568 1.0568 1.2166 0.5182 0.5182 0.6931 0.6931 0.7252 0.7252
0.7473 0.7473 0.5901 0.5901 0.6484 0.6484 0.5611 0.5611 0.5154 0.5154
0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.96506880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.03550134
PAW double counting = 7350.70608313 -7330.52501525
entropy T*S EENTRO = 0.00880216
eigenvalues EBANDS = -1044.56109376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.19556502 eV
energy without entropy = -189.20436718 energy(sigma->0) = -189.19849907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4006121E-01 (-0.5082014E-03)
number of electron 86.9999982 magnetization -0.9818182
augmentation part 3.5306080 magnetization -0.0709339
Broyden mixing:
rms(total) = 0.12719E-01 rms(broyden)= 0.12633E-01
rms(prec ) = 0.13162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
6.7299 3.0826 3.0826 3.0605 2.1119 1.5313 1.5313 0.9987 0.9987 1.3380
1.3380 1.3135 1.0504 1.0504 0.5182 0.5182 0.6929 0.6929 0.8278 0.8278
0.7823 0.7823 0.5893 0.5893 0.6795 0.6795 0.5730 0.5730 0.5461 0.5461
0.5312 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.79205872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.98767945
PAW double counting = 7351.99766883 -7331.81598310
entropy T*S EENTRO = 0.00824777
eigenvalues EBANDS = -1044.72640661
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.23562622 eV
energy without entropy = -189.24387399 energy(sigma->0) = -189.23837548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1332442E-01 (-0.1554898E-03)
number of electron 86.9999982 magnetization -0.9854435
augmentation part 3.5308726 magnetization -0.0712639
Broyden mixing:
rms(total) = 0.91445E-02 rms(broyden)= 0.90652E-02
rms(prec ) = 0.98478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
6.7482 3.0724 3.0724 3.1856 1.8478 1.5376 1.5376 1.5041 0.9988 0.9988
1.0693 1.0693 1.1781 1.1781 1.0278 1.0278 0.5182 0.5182 0.9147 0.6924
0.6924 0.7212 0.7212 0.5907 0.5907 0.6875 0.6021 0.6021 0.5675 0.5675
0.5185 0.5031 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.98406326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.97767579
PAW double counting = 7352.57678193 -7332.39516543
entropy T*S EENTRO = 0.00861714
eigenvalues EBANDS = -1044.53802297
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.24895064 eV
energy without entropy = -189.25756778 energy(sigma->0) = -189.25182302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4728795E-02 (-0.3851985E-04)
number of electron 86.9999982 magnetization -0.9989376
augmentation part 3.5306120 magnetization -0.0839752
Broyden mixing:
rms(total) = 0.81819E-02 rms(broyden)= 0.81794E-02
rms(prec ) = 0.90138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
6.8646 3.4482 3.1184 3.1184 1.8477 1.8477 1.5306 1.5306 1.7241 0.9993
0.9993 1.2105 1.2105 1.0612 1.0612 0.5182 0.5182 0.9533 0.9533 0.6928
0.6928 0.7375 0.7375 0.5907 0.5907 0.7238 0.6606 0.6606 0.5797 0.5797
0.5544 0.5246 0.5246 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.03527034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.97419520
PAW double counting = 7352.28938475 -7332.10843241
entropy T*S EENTRO = 0.00870853
eigenvalues EBANDS = -1044.48749133
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.25367944 eV
energy without entropy = -189.26238797 energy(sigma->0) = -189.25658228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5185203E-02 (-0.3629834E-04)
number of electron 86.9999982 magnetization -1.0024491
augmentation part 3.5303415 magnetization -0.0910033
Broyden mixing:
rms(total) = 0.64536E-02 rms(broyden)= 0.64460E-02
rms(prec ) = 0.66021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
6.9089 3.5500 3.1252 3.1252 2.0631 2.0631 1.5304 1.5304 0.9991 0.9991
1.2255 1.2255 1.0623 1.0623 1.2914 1.2914 0.5182 0.5182 1.0203 0.6928
0.6928 0.7518 0.7518 0.5903 0.5903 0.7572 0.7572 0.6099 0.6099 0.6025
0.5686 0.5686 0.5184 0.5184 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.97913140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96824758
PAW double counting = 7352.55439771 -7332.37406050
entropy T*S EENTRO = 0.00830914
eigenvalues EBANDS = -1044.54185333
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.25886464 eV
energy without entropy = -189.26717378 energy(sigma->0) = -189.26163435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1038843E-02 (-0.1157707E-04)
number of electron 86.9999983 magnetization -1.0055925
augmentation part 3.5302146 magnetization -0.0943863
Broyden mixing:
rms(total) = 0.57375E-02 rms(broyden)= 0.57309E-02
rms(prec ) = 0.57592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
6.9665 3.8866 3.1196 3.1196 2.1391 2.1391 1.5331 1.5331 0.9991 0.9991
1.3923 1.3923 1.0623 1.0623 1.1578 1.1578 1.2990 0.5182 0.5182 0.6929
0.6929 0.7273 0.7273 0.7709 0.7709 0.5908 0.5908 0.7113 0.6593 0.5878
0.5878 0.5750 0.5750 0.5209 0.5209 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8693.99115541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96780955
PAW double counting = 7352.68206661 -7332.50171222
entropy T*S EENTRO = 0.00828274
eigenvalues EBANDS = -1044.53042091
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.25990348 eV
energy without entropy = -189.26818622 energy(sigma->0) = -189.26266440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5315053E-03 (-0.3614807E-05)
number of electron 86.9999983 magnetization -1.0101005
augmentation part 3.5301705 magnetization -0.0986645
Broyden mixing:
rms(total) = 0.47061E-02 rms(broyden)= 0.47034E-02
rms(prec ) = 0.47304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
7.0471 4.0486 3.1134 3.1134 2.1663 2.1663 1.5344 1.5344 1.5472 1.5472
0.9991 0.9991 1.4397 1.1822 1.1822 1.0580 1.0580 0.5182 0.5182 0.6929
0.6929 0.7446 0.7446 0.7930 0.7930 0.5904 0.5904 0.7688 0.6884 0.6246
0.6246 0.5709 0.5709 0.5782 0.5198 0.5198 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.02229369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96835884
PAW double counting = 7352.81126121 -7332.63085873
entropy T*S EENTRO = 0.00831035
eigenvalues EBANDS = -1044.50043914
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26043499 eV
energy without entropy = -189.26874534 energy(sigma->0) = -189.26320511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1629942E-03 (-0.5526620E-05)
number of electron 86.9999983 magnetization -1.0122592
augmentation part 3.5301412 magnetization -0.1007373
Broyden mixing:
rms(total) = 0.30310E-02 rms(broyden)= 0.30246E-02
rms(prec ) = 0.30486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
7.0826 4.1889 3.1140 3.1140 2.3447 2.3447 1.5331 1.5331 1.5911 1.5911
0.9991 0.9991 1.4716 1.0594 1.0594 1.1736 1.1736 0.5182 0.5182 1.0022
0.6929 0.6929 0.9281 0.7581 0.7581 0.5905 0.5905 0.7316 0.7316 0.6991
0.6100 0.5814 0.5814 0.5863 0.5863 0.5208 0.5208 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.05746645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96911913
PAW double counting = 7352.82543800 -7332.64485373
entropy T*S EENTRO = 0.00833158
eigenvalues EBANDS = -1044.46639266
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26059798 eV
energy without entropy = -189.26892956 energy(sigma->0) = -189.26337518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1633654E-03 (-0.4218202E-05)
number of electron 86.9999983 magnetization -1.0140987
augmentation part 3.5300981 magnetization -0.1025242
Broyden mixing:
rms(total) = 0.20092E-02 rms(broyden)= 0.19984E-02
rms(prec ) = 0.20122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
7.0916 4.3542 3.1168 3.1168 2.7564 2.3605 1.5318 1.5318 1.6187 1.6187
0.9991 0.9991 1.4831 1.4831 1.0619 1.0619 1.1613 1.1613 0.5182 0.5182
0.6929 0.6929 0.8892 0.7976 0.7976 0.7429 0.7429 0.5905 0.5905 0.6912
0.6654 0.6131 0.6131 0.5761 0.5761 0.5940 0.5204 0.5204 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.08188672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96932899
PAW double counting = 7352.75804103 -7332.57730317
entropy T*S EENTRO = 0.00834880
eigenvalues EBANDS = -1044.44251643
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26076135 eV
energy without entropy = -189.26911014 energy(sigma->0) = -189.26354428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2354984E-03 (-0.2863359E-05)
number of electron 86.9999983 magnetization -1.0154010
augmentation part 3.5300558 magnetization -0.1039721
Broyden mixing:
rms(total) = 0.11980E-02 rms(broyden)= 0.11863E-02
rms(prec ) = 0.12275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
7.1284 5.0150 3.5204 3.1232 3.1232 2.1128 1.5317 1.5317 1.6794 1.6794
0.9991 0.9991 1.5282 1.5282 1.0616 1.0616 1.1781 1.1781 0.5182 0.5182
0.6929 0.6929 0.9729 0.7514 0.7514 0.8160 0.8160 0.5905 0.5905 0.7606
0.7606 0.5794 0.5794 0.5975 0.5975 0.6409 0.5976 0.5206 0.5206 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.11475558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96960891
PAW double counting = 7352.69775980 -7332.51688514
entropy T*S EENTRO = 0.00833672
eigenvalues EBANDS = -1044.41028770
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26099685 eV
energy without entropy = -189.26933357 energy(sigma->0) = -189.26377575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1438076E-03 (-0.1476323E-05)
number of electron 86.9999983 magnetization -1.0153823
augmentation part 3.5300839 magnetization -0.1035614
Broyden mixing:
rms(total) = 0.46068E-03 rms(broyden)= 0.45968E-03
rms(prec ) = 0.51546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
7.1724 5.7706 3.6929 3.1235 3.1235 2.2670 1.5316 1.5316 1.8143 1.8143
0.9991 0.9991 1.5878 1.0610 1.0610 1.1881 1.1881 1.2700 1.2700 0.5182
0.5182 0.6929 0.6929 0.7629 0.7629 0.5905 0.5905 0.7696 0.7696 0.7837
0.7837 0.7804 0.5768 0.5768 0.6123 0.6123 0.6226 0.5951 0.5206 0.5206
0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.14500453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96969883
PAW double counting = 7352.67845699 -7332.49750133
entropy T*S EENTRO = 0.00838292
eigenvalues EBANDS = -1044.38039969
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26114065 eV
energy without entropy = -189.26952358 energy(sigma->0) = -189.26393496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6379050E-04 (-0.2647972E-06)
number of electron 86.9999983 magnetization -1.0155650
augmentation part 3.5300759 magnetization -0.1038055
Broyden mixing:
rms(total) = 0.36715E-03 rms(broyden)= 0.36688E-03
rms(prec ) = 0.41445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
7.2089 6.2854 3.8827 3.1234 3.1234 2.1869 2.1869 1.5317 1.5317 1.7381
1.7381 0.9991 0.9991 1.3244 1.3244 1.0610 1.0610 1.1862 1.1862 0.5182
0.5182 0.6929 0.6929 0.9494 0.8145 0.8145 0.7553 0.7553 0.5905 0.5905
0.7569 0.7569 0.6890 0.6478 0.5777 0.5777 0.6026 0.6026 0.5965 0.5206
0.5206 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.14447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96951565
PAW double counting = 7352.66039982 -7332.47947389
entropy T*S EENTRO = 0.00837521
eigenvalues EBANDS = -1044.38076924
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26120444 eV
energy without entropy = -189.26957965 energy(sigma->0) = -189.26399618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3294618E-04 (-0.7964683E-07)
number of electron 86.9999983 magnetization -1.0155778
augmentation part 3.5300705 magnetization -0.1039123
Broyden mixing:
rms(total) = 0.27609E-03 rms(broyden)= 0.27583E-03
rms(prec ) = 0.30987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
7.5587 6.7965 3.9507 3.1229 3.1229 2.4144 2.4144 1.5317 1.5317 1.7580
1.7580 0.9991 0.9991 1.1964 1.1964 1.0613 1.0613 1.2185 1.2185 0.5182
0.5182 0.6929 0.6929 0.8867 0.8867 0.8832 0.8832 0.7533 0.7533 0.5905
0.5905 0.7476 0.7476 0.6980 0.6143 0.6143 0.5782 0.5782 0.5941 0.5941
0.5205 0.5205 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.14528364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96946573
PAW double counting = 7352.67643536 -7332.49549883
entropy T*S EENTRO = 0.00836411
eigenvalues EBANDS = -1044.37994628
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26123739 eV
energy without entropy = -189.26960150 energy(sigma->0) = -189.26402543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.9332976E-05 (-0.2001110E-06)
number of electron 86.9999983 magnetization -1.0155778
augmentation part 3.5300705 magnetization -0.1039123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5744.67698435
-Hartree energ DENC = -8694.14838506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.96954156
PAW double counting = 7352.67631263 -7332.49536861
entropy T*S EENTRO = 0.00836214
eigenvalues EBANDS = -1044.37693553
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26124672 eV
energy without entropy = -189.26960886 energy(sigma->0) = -189.26403410
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.0908 2 -42.6667 3 -42.4972 4 -41.7402 5 -41.8408
6 -41.7505 7 -41.6691 8 -41.7332 9 -41.6925 10 -41.6048
11 -41.6403 12 -41.4717 13 -42.1342 14 -42.0223 15 -39.9934
16 -41.7815 17 -41.7243 18 -41.6964 19 -41.5977 20 -41.5851
21 -41.4136 22 -41.8427 23 -41.8229 24 -57.8021 25 -59.4753
26 -59.4191 27 -59.2866 28 -60.0197 29 -57.9307 30 -57.7857
31 -93.5845 32 -93.4055 33 -80.1166 34 -80.0334 35 -80.1307
36 -80.9953
E-fermi : -4.0517 XC(G=0): -0.9594 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.7683 1.00000
4 -24.5993 1.00000
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74 1.6380 0.00000
75 1.6414 0.00000
76 1.6889 0.00000
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78 1.7599 0.00000
79 1.7771 0.00000
80 1.8043 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8923 1.00000
2 -25.0206 1.00000
3 -24.7765 1.00000
4 -24.5994 1.00000
5 -19.6479 1.00000
6 -17.6489 1.00000
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14 -12.5492 1.00000
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20 -10.6415 1.00000
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77 1.7306 0.00000
78 1.7463 0.00000
79 1.7656 0.00000
80 1.7884 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.635 16.368 0.001 -0.002 -0.007 0.002 -0.006 -0.021
16.368 19.650 0.001 -0.003 -0.009 0.002 -0.007 -0.026
0.001 0.001 -6.946 -0.007 0.020 -9.551 -0.011 0.034
-0.002 -0.003 -0.007 -7.113 0.006 -0.011 -9.817 0.010
-0.007 -0.009 0.020 0.006 -7.074 0.034 0.010 -9.756
0.002 0.002 -9.551 -0.011 0.034 -12.471 -0.017 0.055
-0.006 -0.007 -0.011 -9.817 0.010 -0.017 -12.892 0.015
-0.021 -0.026 0.034 0.010 -9.756 0.055 0.015 -12.797
pseudopotential strength for first ion, spin component: 2
13.851 16.631 -0.000 -0.002 -0.006 0.005 -0.006 -0.019
16.631 19.971 0.000 -0.002 -0.008 0.007 -0.007 -0.024
-0.000 0.000 -7.206 -0.006 -0.049 -9.965 -0.010 -0.077
-0.002 -0.002 -0.006 -7.163 0.008 -0.010 -9.894 0.012
-0.006 -0.008 -0.049 0.008 -7.141 -0.077 0.012 -9.860
0.005 0.007 -9.965 -0.010 -0.077 -13.126 -0.015 -0.121
-0.006 -0.007 -0.010 -9.894 0.012 -0.015 -13.011 0.019
-0.019 -0.024 -0.077 0.012 -9.860 -0.121 0.019 -12.958
total augmentation occupancy for first ion, spin component: 1
6.565 -2.864 -0.027 0.295 1.182 0.001 -0.075 -0.312
-2.864 1.405 0.113 -0.243 -0.967 -0.011 0.046 0.186
-0.027 0.113 1.441 0.026 -0.199 -0.080 -0.023 0.009
0.295 -0.243 0.026 2.422 -0.043 -0.023 -0.469 0.035
1.182 -0.967 -0.199 -0.043 2.089 0.010 0.035 -0.316
0.001 -0.011 -0.080 -0.023 0.010 0.006 0.006 0.001
-0.075 0.046 -0.023 -0.469 0.035 0.006 0.091 -0.010
-0.312 0.186 0.009 0.035 -0.316 0.001 -0.010 0.054
total augmentation occupancy for first ion, spin component: 2
0.172 -0.112 -0.122 0.003 -0.029 0.014 -0.002 -0.002
-0.112 0.043 0.196 -0.004 0.045 -0.013 0.001 0.000
-0.122 0.196 -0.553 0.002 -0.177 0.001 0.000 0.001
0.003 -0.004 0.002 -0.002 0.002 0.000 -0.007 0.001
-0.029 0.045 -0.177 0.002 -0.051 0.004 0.000 -0.004
0.014 -0.013 0.001 0.000 0.004 0.002 0.000 0.001
-0.002 0.001 0.000 -0.007 0.000 0.000 0.003 -0.000
-0.002 0.000 0.001 0.001 -0.004 0.001 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2946.00002 1035.95968 1762.71449 -1097.33958 186.52659 230.89377
Hartree 3786.01056 2220.89179 2687.25172 -880.66944 160.26031 222.86500
E(xc) -339.63317 -340.82905 -339.86023 -0.56749 -0.07477 -0.07694
Local -7624.28086 -4178.50171 -5321.65635 1956.69811 -345.81741 -456.25500
n-local -127.21743 -129.06711 -130.07041 -0.42210 2.62647 2.06642
augment 16.93409 18.39005 17.31628 1.03506 -0.49029 -0.42633
Kinetic 1325.54247 1360.19176 1314.31495 18.57092 -3.78706 0.75982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2958422 -6.6161189 -3.6410782 -2.6945031 -0.7561509 -0.1732453
in kB -3.6657255 -2.3555991 -1.2963673 -0.9593493 -0.2692195 -0.0616822
external PRESSURE = -2.4392306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.665E+02 -.454E+01 -.886E+01 0.419E+02 0.142E+02 0.222E+01 0.223E+02 -.864E+01 0.571E+01 0.140E-02 0.326E-03 0.193E-03
-.424E+02 -.593E+01 -.690E+02 0.459E+02 0.609E+01 0.774E+02 -.303E+01 -.629E+00 -.704E+01 0.892E-04 0.542E-04 -.244E-04
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0.855E+02 0.121E+02 0.257E+02 -.910E+02 -.136E+02 -.252E+02 0.536E+01 0.149E+01 -.494E+00 -.606E-04 -.224E-04 -.202E-05
0.215E+02 -.758E+02 0.317E+02 -.211E+02 0.814E+02 -.313E+02 -.363E+00 -.553E+01 -.436E+00 -.789E-05 0.344E-04 -.113E-04
0.480E+01 0.773E+01 0.870E+02 -.307E+01 -.915E+01 -.923E+02 -.171E+01 0.140E+01 0.522E+01 -.226E-06 -.150E-04 -.311E-04
0.618E+02 0.539E+01 -.639E+02 -.647E+02 -.667E+01 0.686E+02 0.290E+01 0.128E+01 -.468E+01 -.760E-04 -.676E-05 0.344E-04
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0.763E+02 0.202E+01 0.357E+02 -.796E+02 -.310E+01 -.400E+02 0.327E+01 0.107E+01 0.434E+01 -.826E-04 -.117E-04 -.826E-05
-.268E+02 -.539E+01 0.882E+02 0.287E+02 0.704E+01 -.933E+02 -.188E+01 -.166E+01 0.508E+01 0.266E-04 -.324E-05 0.150E-04
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0.514E+02 0.269E+02 0.433E+02 -.571E+02 -.268E+02 -.434E+02 0.567E+01 -.482E-01 0.706E-01 0.760E-05 -.253E-04 0.614E-05
-.393E+02 0.750E+02 -.264E+02 0.411E+02 -.804E+02 0.290E+02 -.170E+01 0.524E+01 -.239E+01 -.499E-04 -.511E-05 -.290E-04
-.572E+02 0.123E+02 0.563E+02 0.593E+02 -.107E+02 -.617E+02 -.219E+01 -.159E+01 0.523E+01 -.504E-04 -.324E-04 -.440E-04
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0.411E+02 -.738E+02 0.144E+02 -.451E+02 0.771E+02 -.159E+02 0.394E+01 -.332E+01 0.145E+01 -.209E-04 0.280E-04 -.487E-05
-.169E+02 -.535E+02 -.611E+02 0.185E+02 0.552E+02 0.659E+02 -.165E+01 -.162E+01 -.486E+01 0.295E-04 0.103E-04 0.486E-04
-.424E+02 -.509E+02 0.388E+02 0.465E+02 0.517E+02 -.423E+02 -.407E+01 -.801E+00 0.347E+01 0.526E-04 0.679E-05 -.237E-04
-.856E+01 -.770E+02 0.654E+01 0.682E+01 0.817E+02 -.858E+01 0.174E+01 -.470E+01 0.202E+01 0.344E-04 -.218E-04 0.142E-04
-.106E+02 -.226E+02 -.794E+02 0.981E+01 0.227E+02 0.847E+02 0.782E+00 -.106E+00 -.532E+01 0.727E-05 0.182E-04 -.181E-04
-.757E+02 -.259E+02 -.533E+01 0.810E+02 0.256E+02 0.453E+01 -.540E+01 0.228E+00 0.794E+00 -.550E-04 0.634E-04 -.112E-05
0.747E+01 0.153E+02 -.873E+02 -.770E+01 -.153E+02 0.926E+02 0.222E+00 0.199E-01 -.530E+01 0.178E-04 -.830E-05 0.315E-04
0.304E+02 0.822E+02 -.344E+01 -.320E+02 -.870E+02 0.202E+01 0.161E+01 0.485E+01 0.142E+01 0.514E-05 -.369E-04 -.282E-05
0.312E+02 0.751E+02 -.103E+03 -.303E+02 -.726E+02 0.101E+03 -.771E+00 -.248E+01 0.208E+01 0.658E-04 -.487E-04 0.476E-04
0.153E+03 -.664E+02 0.198E+03 -.157E+03 0.691E+02 -.202E+03 0.362E+01 -.276E+01 0.450E+01 -.390E-04 -.385E-04 -.178E-04
0.224E+03 -.869E+02 -.712E+02 -.230E+03 0.902E+02 0.717E+02 0.542E+01 -.328E+01 -.428E+00 -.215E-03 0.745E-05 0.512E-04
-.854E+00 0.121E+03 0.217E+03 -.192E+01 -.125E+03 -.222E+03 0.275E+01 0.394E+01 0.476E+01 0.968E-04 -.561E-04 0.558E-04
-.218E+03 0.141E+03 -.294E+01 0.226E+03 -.143E+03 0.940E+00 -.741E+01 0.383E+01 0.253E+01 -.392E-03 -.150E-03 -.104E-03
-.783E+01 -.178E+03 -.170E+02 0.722E+01 0.175E+03 0.171E+02 0.629E+00 0.292E+01 -.864E-03 0.789E-04 0.380E-05 0.346E-04
-.101E+03 -.122E+03 -.856E+02 0.100E+03 0.121E+03 0.845E+02 0.478E+00 0.157E+01 0.115E+01 -.234E-05 0.534E-04 0.167E-04
-.240E+02 -.343E+02 -.757E+02 0.228E+02 0.376E+02 0.760E+02 0.101E+01 -.300E+01 -.399E+00 0.812E-04 -.114E-04 -.129E-04
0.628E+00 -.345E+02 -.470E+02 0.844E+00 0.364E+02 0.474E+02 -.155E+01 -.191E+01 -.428E+00 0.197E-04 -.650E-04 0.142E-04
0.692E+02 0.137E+03 0.146E+03 -.535E+02 -.166E+03 -.149E+03 -.157E+02 0.293E+02 0.348E+01 0.975E-04 -.159E-03 0.120E-03
0.125E+03 0.111E+03 -.205E+03 -.117E+03 -.137E+03 0.225E+03 -.804E+01 0.262E+02 -.199E+02 0.405E-04 -.115E-03 0.191E-04
-.168E+03 -.131E+03 0.169E+03 0.186E+03 0.159E+03 -.176E+03 -.181E+02 -.286E+02 0.644E+01 0.182E-03 0.567E-04 0.597E-04
-.166E+01 0.195E+03 -.178E+03 -.237E+02 -.207E+03 0.200E+03 0.260E+02 0.118E+02 -.219E+02 -.114E-03 -.132E-03 -.548E-04
-----------------------------------------------------------------------------------------------
-.608E+01 -.241E+02 0.101E+02 -.853E-13 -.284E-13 -.853E-13 0.610E+01 0.241E+02 -.101E+02 0.126E-02 -.199E-03 0.421E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.64226 6.92856 8.92814 -2.204689 1.065232 -0.938323
14.05290 6.98509 9.83473 0.402836 -0.463245 1.365726
14.39922 6.88273 8.24679 0.063506 -0.736298 -0.412535
3.04963 7.75067 5.51177 -0.047040 -0.016174 0.011357
4.18266 9.13588 5.50876 0.010056 0.063918 0.005802
4.44075 7.76887 4.39605 0.023930 -0.022868 -0.055913
2.23795 8.21376 9.86256 0.004758 0.001068 -0.004708
3.02564 9.54399 8.96821 -0.001170 0.011841 0.001196
2.15893 8.25048 8.07896 -0.006373 -0.000784 0.000813
8.41954 6.43287 4.41869 0.003659 -0.007188 0.001790
8.41196 5.08415 5.59316 -0.004421 -0.002359 -0.015699
6.95024 6.11359 5.39387 0.003440 -0.002882 0.000175
10.58657 4.03545 8.59651 0.092735 -0.088755 0.169678
10.67229 5.27291 7.18202 -0.077538 -0.074357 -0.125519
11.84745 6.30331 8.87464 0.574677 -0.944880 -0.464353
4.97235 10.33478 7.56696 -0.003095 -0.008503 -0.001239
6.12856 9.98659 8.86367 -0.000130 0.002741 0.003492
6.62134 9.81948 7.16115 0.001852 0.004511 -0.007576
8.84472 9.26711 8.37722 0.002972 -0.013368 -0.015669
9.03786 8.32984 9.87873 0.009592 0.001590 -0.003652
10.29831 8.26469 8.62560 -0.021462 -0.010887 -0.011982
6.52280 6.66983 9.61787 -0.011117 -0.003892 0.004380
6.22536 5.65364 8.20849 -0.009856 0.000378 0.003479
6.55739 6.66124 8.51468 0.084420 -0.043479 0.019818
4.10701 8.04119 5.40671 0.009310 -0.021170 0.027131
2.80136 8.46303 8.95114 -0.033190 -0.002670 -0.000756
8.05254 6.11034 5.40360 -0.030013 -0.000241 -0.027610
10.29688 4.98884 8.16670 0.616460 1.521857 0.530702
5.79174 9.66363 7.86688 0.015906 -0.002658 0.006039
9.21094 8.31702 8.79177 0.042941 -0.045429 0.053661
8.34431 6.86876 8.01094 -0.159925 0.307724 -0.142708
5.27262 7.86042 7.89665 -0.077630 0.031332 -0.026817
4.91712 7.35264 6.35245 0.032090 -0.006727 0.028163
3.98393 7.67429 8.93065 0.069452 -0.025782 -0.000605
8.55808 7.02736 6.37788 0.034638 -0.033606 0.071513
9.06190 5.42787 8.53407 0.588421 -0.433989 -0.049252
-----------------------------------------------------------------------------------
total drift: 0.014226 -0.013330 0.009607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -189.2612467240 eV
energy without entropy= -189.2696088591 energy(sigma->0) = -189.26403410
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.006 2.050 0.015 3.072
2 0.170 0.004 0.000 0.175
3 0.163 0.004 0.000 0.167
4 0.167 0.002 0.000 0.169
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.165 0.002 0.000 0.168
13 0.166 0.002 0.000 0.168
14 0.164 0.002 0.000 0.167
15 0.093 0.000 0.000 0.093
16 0.162 0.002 0.000 0.164
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.161 0.002 0.000 0.164
21 0.160 0.002 0.000 0.162
22 0.159 0.002 0.000 0.161
23 0.158 0.002 0.000 0.160
24 0.670 1.497 0.013 2.180
25 0.666 1.452 0.041 2.159
26 0.666 1.450 0.041 2.157
27 0.667 1.450 0.040 2.157
28 0.680 1.362 0.040 2.082
29 0.670 1.505 0.017 2.192
30 0.670 1.509 0.017 2.196
31 0.678 0.957 0.314 1.949
32 0.672 0.960 0.325 1.957
33 1.239 2.934 0.012 4.185
34 1.240 2.933 0.012 4.185
35 1.241 2.929 0.012 4.182
36 1.245 2.928 0.015 4.188
--------------------------------------------------
tot 15.55 25.96 0.92 42.43
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.017 -0.324 0.000 -0.341
2 0.002 -0.000 -0.000 0.001
3 0.002 -0.000 -0.000 0.001
4 -0.000 0.000 0.000 -0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 -0.000 0.000
7 0.000 -0.000 -0.000 0.000
8 0.000 -0.000 -0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 0.000 0.000 0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.001 -0.000 -0.000 0.001
14 0.000 -0.000 -0.000 0.000
15 0.002 -0.000 -0.000 0.002
16 -0.000 0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 0.000 0.000 -0.000 0.000
19 0.000 -0.000 -0.000 0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 0.000 0.000 -0.000 0.000
26 -0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 -0.007 -0.120 -0.000 -0.128
29 -0.000 -0.000 -0.000 -0.000
30 0.000 -0.002 0.000 -0.002
31 0.000 -0.000 -0.002 -0.002
32 0.000 0.000 -0.000 0.000
33 0.000 -0.000 0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 -0.000 -0.000
36 -0.002 -0.064 -0.001 -0.066
--------------------------------------------------
tot -0.02 -0.51 -0.00 -0.53
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 290.728
User time (sec): 270.408
System time (sec): 20.320
Elapsed time (sec): 294.145
Maximum memory used (kb): 1597640.
Average memory used (kb): N/A
Minor page faults: 237421
Major page faults: 0
Voluntary context switches: 12931