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 14:45:44
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 0.741 0.428 0.592- 3 1.04 2 1.04
2 0.762 0.445 0.653- 1 1.04
3 0.781 0.433 0.549- 1 1.04
4 0.148 0.518 0.366- 25 1.10
5 0.203 0.613 0.370- 25 1.11
6 0.218 0.524 0.293- 25 1.10
7 0.107 0.552 0.657- 26 1.10
8 0.148 0.640 0.599- 26 1.10
9 0.103 0.556 0.538- 26 1.11
10 0.417 0.433 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.10
12 0.343 0.412 0.358- 27 1.11
13 0.527 0.276 0.574- 28 1.10
14 0.530 0.349 0.479- 28 1.10
15 0.552 0.389 0.588- 28 1.10
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.327 0.657 0.479- 29 1.10
19 0.438 0.621 0.559- 30 1.10
20 0.447 0.558 0.659- 30 1.10
21 0.510 0.553 0.575- 30 1.10
22 0.321 0.447 0.642- 24 1.10
23 0.306 0.379 0.548- 24 1.10
24 0.323 0.447 0.568- 23 1.10 22 1.10 32 1.86 31 1.88
25 0.201 0.540 0.361- 6 1.10 4 1.10 5 1.11 33 1.42
26 0.136 0.568 0.597- 7 1.10 8 1.10 9 1.11 34 1.42
27 0.398 0.412 0.360- 10 1.10 11 1.10 12 1.11 35 1.43
28 0.518 0.345 0.551- 13 1.10 15 1.10 14 1.10 36 1.43
29 0.285 0.647 0.525- 16 1.10 18 1.10 17 1.10 32 1.88
30 0.456 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.413 0.458 0.535- 36 1.66 35 1.66 30 1.87 24 1.88
32 0.259 0.527 0.527- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.241 0.493 0.423- 25 1.42 32 1.66
34 0.194 0.514 0.595- 26 1.42 32 1.66
35 0.422 0.473 0.425- 27 1.43 31 1.66
36 0.449 0.365 0.568- 28 1.43 31 1.66
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)
0.740730730 0.428441950 0.591555080
0.762117120 0.445104260 0.652713630
0.781493140 0.432516830 0.548505080
0.147922980 0.518199720 0.365984970
0.202689600 0.612772690 0.369639450
0.218442330 0.524197980 0.293068000
0.107152280 0.551599040 0.657208240
0.147567900 0.640120950 0.598754670
0.103303790 0.555532860 0.538378540
0.416926830 0.433392290 0.294474030
0.415295570 0.343048880 0.372432870
0.342640610 0.412063770 0.358026000
0.527379050 0.275782510 0.573699180
0.530127910 0.349212170 0.479393750
0.551555750 0.389291780 0.588042130
0.244169040 0.691847080 0.504703770
0.301183750 0.668367740 0.592011060
0.326834810 0.657492410 0.478850570
0.437931260 0.620531990 0.558743310
0.447105520 0.557741590 0.658909740
0.510031670 0.553343780 0.575059440
0.321280140 0.447280380 0.641538910
0.306330220 0.379356080 0.547797520
0.323007420 0.446556710 0.567944860
0.200600680 0.539683670 0.360814060
0.135718940 0.568197210 0.596717040
0.397876240 0.411768940 0.359780250
0.517679150 0.344524490 0.550971900
0.284899120 0.646931970 0.525213640
0.455673490 0.556863320 0.586355770
0.413033840 0.458492820 0.534701970
0.258974980 0.526746390 0.526537840
0.241130890 0.493426510 0.423387050
0.194134110 0.514425910 0.594840720
0.422237160 0.472712150 0.425313420
0.449078000 0.364758100 0.567841190
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)
0.74073073 0.42844195 0.59155508
0.76211712 0.44510426 0.65271363
0.78149314 0.43251683 0.54850508
0.14792298 0.51819972 0.36598497
0.20268960 0.61277269 0.36963945
0.21844233 0.52419798 0.29306800
0.10715228 0.55159904 0.65720824
0.14756790 0.64012095 0.59875467
0.10330379 0.55553286 0.53837854
0.41692683 0.43339229 0.29447403
0.41529557 0.34304888 0.37243287
0.34264061 0.41206377 0.35802600
0.52737905 0.27578251 0.57369918
0.53012791 0.34921217 0.47939375
0.55155575 0.38929178 0.58804213
0.24416904 0.69184708 0.50470377
0.30118375 0.66836774 0.59201106
0.32683481 0.65749241 0.47885057
0.43793126 0.62053199 0.55874331
0.44710552 0.55774159 0.65890974
0.51003167 0.55334378 0.57505944
0.32128014 0.44728038 0.64153891
0.30633022 0.37935608 0.54779752
0.32300742 0.44655671 0.56794486
0.20060068 0.53968367 0.36081406
0.13571894 0.56819721 0.59671704
0.39787624 0.41176894 0.35978025
0.51767915 0.34452449 0.55097190
0.28489912 0.64693197 0.52521364
0.45567349 0.55686332 0.58635577
0.41303384 0.45849282 0.53470197
0.25897498 0.52674639 0.52653784
0.24113089 0.49342651 0.42338705
0.19413411 0.51442591 0.59484072
0.42223716 0.47271215 0.42531342
0.44907800 0.36475810 0.56784119
position of ions in cartesian coordinates (Angst):
14.81461460 6.42662925 8.87332620
15.24234240 6.67656390 9.79070445
15.62986280 6.48775245 8.22757620
2.95845960 7.77299580 5.48977455
4.05379200 9.19159035 5.54459175
4.36884660 7.86296970 4.39602000
2.14304560 8.27398560 9.85812360
2.95135800 9.60181425 8.98132005
2.06607580 8.33299290 8.07567810
8.33853660 6.50088435 4.41711045
8.30591140 5.14573320 5.58649305
6.85281220 6.18095655 5.37039000
10.54758100 4.13673765 8.60548770
10.60255820 5.23818255 7.19090625
11.03111500 5.83937670 8.82063195
4.88338080 10.37770620 7.57055655
6.02367500 10.02551610 8.88016590
6.53669620 9.86238615 7.18275855
8.75862520 9.30797985 8.38114965
8.94211040 8.36612385 9.88364610
10.20063340 8.30015670 8.62589160
6.42560280 6.70920570 9.62308365
6.12660440 5.69034120 8.21696280
6.46014840 6.69835065 8.51917290
4.01201360 8.09525505 5.41221090
2.71437880 8.52295815 8.95075560
7.95752480 6.17653410 5.39670375
10.35358300 5.16786735 8.26457850
5.69798240 9.70397955 7.87820460
9.11346980 8.35294980 8.79533655
8.26067680 6.87739230 8.02052955
5.17949960 7.90119585 7.89806760
4.82261780 7.40139765 6.35080575
3.88268220 7.71638865 8.92261080
8.44474320 7.09068225 6.37970130
8.98156000 5.47137150 8.51761785
--------------------------------------------------------------------------------------------------------
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 541229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. 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 2537
Maximum index for augmentation-charges 2269 (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) : 0.6886448E+03 (-0.2067925E+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 = 5628.24588511
-Hartree energ DENC = -8193.67169719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03184759
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04028574
eigenvalues EBANDS = -543.07958270
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.64476967 eV
energy without entropy = 688.68505541 energy(sigma->0) = 688.65819825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5863336E+03 (-0.5294625E+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 = 5628.24588511
-Hartree energ DENC = -8193.67169719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03184759
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01629378
eigenvalues EBANDS = -1129.46974345
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.31118844 eV
energy without entropy = 102.29489466 energy(sigma->0) = 102.30575718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2487003E+03 (-0.2469612E+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 = 5628.24588511
-Hartree energ DENC = -8193.67169719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03184759
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02555353
eigenvalues EBANDS = -1378.17932686
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.38913523 eV
energy without entropy = -146.41468875 energy(sigma->0) = -146.39765307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2281888E+02 (-0.2271119E+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 = 5628.24588511
-Hartree energ DENC = -8193.67169719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03184759
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01331901
eigenvalues EBANDS = -1400.98597090
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.20801377 eV
energy without entropy = -169.22133279 energy(sigma->0) = -169.21245345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4930439E+00 (-0.4918870E+00)
number of electron 87.0000017 magnetization 30.9695111
augmentation part 4.2617327 magnetization 30.1092774
Broyden mixing:
rms(total) = 0.41810E+01 rms(broyden)= 0.41783E+01
rms(prec ) = 0.43532E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8193.67169719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03184759
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01360477
eigenvalues EBANDS = -1401.47930057
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70105769 eV
energy without entropy = -169.71466246 energy(sigma->0) = -169.70559262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9912300E+02 (-0.2414733E+02)
number of electron 87.0000026 magnetization 26.4595282
augmentation part 3.8614622 magnetization 25.1551189
Broyden mixing:
rms(total) = 0.20307E+01 rms(broyden)= 0.20296E+01
rms(prec ) = 0.21147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8396.31106789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.00945412
PAW double counting = 4237.67431202 -4217.19663514
entropy T*S EENTRO = 0.01680075
eigenvalues EBANDS = -1194.44505237
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.57806159 eV
energy without entropy = -70.59486234 energy(sigma->0) = -70.58366184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5002570E+02 (-0.4051331E+01)
number of electron 87.0000028 magnetization 22.4614531
augmentation part 3.5846058 magnetization 21.2275917
Broyden mixing:
rms(total) = 0.12862E+01 rms(broyden)= 0.12859E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
1.0473 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8501.33283501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.31545979
PAW double counting = 5746.32228915 -5726.58516442
entropy T*S EENTRO = 0.01697456
eigenvalues EBANDS = -1103.01461605
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.60376505 eV
energy without entropy = -120.62073961 energy(sigma->0) = -120.60942324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1507136E+02 (-0.6392397E+00)
number of electron 87.0000028 magnetization 16.8854136
augmentation part 3.5714553 magnetization 15.7252843
Broyden mixing:
rms(total) = 0.82343E+00 rms(broyden)= 0.82336E+00
rms(prec ) = 0.84724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.7257 1.1132 0.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8541.20574711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.37884883
PAW double counting = 6655.37879084 -6635.51733805
entropy T*S EENTRO = 0.01938797
eigenvalues EBANDS = -1069.40319460
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.67512521 eV
energy without entropy = -135.69451318 energy(sigma->0) = -135.68158787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2909513E+02 (-0.1262007E+01)
number of electron 87.0000027 magnetization 13.7542455
augmentation part 3.5843709 magnetization 12.6492310
Broyden mixing:
rms(total) = 0.40787E+00 rms(broyden)= 0.40771E+00
rms(prec ) = 0.41813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.2077 1.3169 0.7614 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8578.67604178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.85048303
PAW double counting = 7484.34871370 -7464.32047972
entropy T*S EENTRO = 0.02784668
eigenvalues EBANDS = -1040.67490028
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.77025145 eV
energy without entropy = -164.79809813 energy(sigma->0) = -164.77953368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1156741E+02 (-0.5640787E+00)
number of electron 87.0000027 magnetization 10.2837742
augmentation part 3.5571114 magnetization 9.2038445
Broyden mixing:
rms(total) = 0.31087E+00 rms(broyden)= 0.31075E+00
rms(prec ) = 0.31988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
1.9102 1.9102 0.8388 0.8388 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8592.95179973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.27349492
PAW double counting = 7635.64327370 -7615.56569402
entropy T*S EENTRO = 0.03320356
eigenvalues EBANDS = -1030.44426772
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.33766238 eV
energy without entropy = -176.37086593 energy(sigma->0) = -176.34873023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7093243E+01 (-0.3499949E+00)
number of electron 87.0000027 magnetization 6.4316714
augmentation part 3.5345303 magnetization 5.3975127
Broyden mixing:
rms(total) = 0.21059E+00 rms(broyden)= 0.21050E+00
rms(prec ) = 0.21602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.5691 2.5691 1.1424 0.8751 0.6966 0.6011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8594.86439608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.80825642
PAW double counting = 7537.41833252 -7517.26345533
entropy T*S EENTRO = 0.03151641
eigenvalues EBANDS = -1030.23528579
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.43090493 eV
energy without entropy = -183.46242134 energy(sigma->0) = -183.44141040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4469951E+01 (-0.2341060E+00)
number of electron 87.0000027 magnetization 4.9606096
augmentation part 3.5267221 magnetization 3.9834959
Broyden mixing:
rms(total) = 0.13652E+00 rms(broyden)= 0.13637E+00
rms(prec ) = 0.14182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
3.1469 2.4359 1.2629 0.8665 0.8665 0.6294 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8596.75735959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.12231717
PAW double counting = 7455.81634776 -7435.57731909
entropy T*S EENTRO = 0.02870090
eigenvalues EBANDS = -1029.20766973
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.90085565 eV
energy without entropy = -187.92955656 energy(sigma->0) = -187.91042262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1161677E+01 (-0.2653855E-01)
number of electron 87.0000027 magnetization 3.2239098
augmentation part 3.5257688 magnetization 2.2616719
Broyden mixing:
rms(total) = 0.87838E-01 rms(broyden)= 0.87810E-01
rms(prec ) = 0.91426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
4.3049 2.2836 1.3720 0.8746 0.8746 0.8482 0.6196 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.18430379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.10992845
PAW double counting = 7429.80278059 -7409.56582834
entropy T*S EENTRO = 0.03492658
eigenvalues EBANDS = -1027.93416296
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.06253254 eV
energy without entropy = -189.09745913 energy(sigma->0) = -189.07417474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1156252E+01 (-0.2263008E-01)
number of electron 87.0000027 magnetization 2.6864399
augmentation part 3.5293821 magnetization 1.7539247
Broyden mixing:
rms(total) = 0.65087E-01 rms(broyden)= 0.64980E-01
rms(prec ) = 0.69244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
4.6704 2.0638 1.7880 0.8177 0.8177 0.9269 0.9269 0.6188 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.06512968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.90618098
PAW double counting = 7386.13455292 -7365.89275675
entropy T*S EENTRO = 0.03466354
eigenvalues EBANDS = -1028.01042275
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.21878482 eV
energy without entropy = -190.25344836 energy(sigma->0) = -190.23033934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2728428E+00 (-0.4349809E-02)
number of electron 87.0000027 magnetization 1.8529453
augmentation part 3.5288106 magnetization 0.9542056
Broyden mixing:
rms(total) = 0.42902E-01 rms(broyden)= 0.42814E-01
rms(prec ) = 0.45386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
5.3827 2.0530 2.0530 1.0426 1.0426 0.9226 0.7693 0.7693 0.6207 0.6699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.74399991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.67285802
PAW double counting = 7386.69173583 -7366.46332594
entropy T*S EENTRO = 0.03530205
eigenvalues EBANDS = -1027.35832460
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.49162764 eV
energy without entropy = -190.52692969 energy(sigma->0) = -190.50339499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6543145E+00 (-0.3681184E-02)
number of electron 87.0000027 magnetization 1.3243143
augmentation part 3.5260043 magnetization 0.4548204
Broyden mixing:
rms(total) = 0.27742E-01 rms(broyden)= 0.27692E-01
rms(prec ) = 0.29569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
5.9471 2.4130 2.4130 1.2152 1.2152 0.7584 0.7584 0.8031 0.8031 0.6278
0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.53641026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.97499578
PAW double counting = 7372.80173073 -7352.57933112
entropy T*S EENTRO = 0.03564782
eigenvalues EBANDS = -1027.51670200
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.14594212 eV
energy without entropy = -191.18158994 energy(sigma->0) = -191.15782472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5097043E+00 (-0.1682602E-02)
number of electron 87.0000027 magnetization 1.1490992
augmentation part 3.5237219 magnetization 0.2931327
Broyden mixing:
rms(total) = 0.15807E-01 rms(broyden)= 0.15735E-01
rms(prec ) = 0.16996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
6.3634 2.5040 2.5040 1.3735 0.9947 0.9947 0.7317 0.7317 0.8635 0.7534
0.6282 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.53794560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47411367
PAW double counting = 7381.24268237 -7361.02433410
entropy T*S EENTRO = 0.03575008
eigenvalues EBANDS = -1027.52003971
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65564638 eV
energy without entropy = -191.69139646 energy(sigma->0) = -191.66756308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2158271E+00 (-0.3717532E-03)
number of electron 87.0000027 magnetization 1.0350586
augmentation part 3.5253346 magnetization 0.1802478
Broyden mixing:
rms(total) = 0.10344E-01 rms(broyden)= 0.10310E-01
rms(prec ) = 0.11310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
6.5498 2.5101 2.5101 1.4723 1.2897 1.2897 0.7319 0.7319 0.8345 0.8345
0.6989 0.6204 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8598.02254106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22956036
PAW double counting = 7380.66103170 -7360.43896259
entropy T*S EENTRO = 0.03589330
eigenvalues EBANDS = -1028.01058206
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.87147344 eV
energy without entropy = -191.90736674 energy(sigma->0) = -191.88343787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1861462E+00 (-0.4341460E-03)
number of electron 87.0000027 magnetization 0.9982256
augmentation part 3.5265158 magnetization 0.1359014
Broyden mixing:
rms(total) = 0.64982E-02 rms(broyden)= 0.64217E-02
rms(prec ) = 0.70984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
6.7121 3.2114 2.1935 2.1935 1.2013 1.0236 1.0236 0.7210 0.7210 0.8949
0.8529 0.6615 0.6274 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.44926691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02012152
PAW double counting = 7383.02323685 -7362.79683782
entropy T*S EENTRO = 0.03587685
eigenvalues EBANDS = -1028.56487701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05761960 eV
energy without entropy = -192.09349645 energy(sigma->0) = -192.06957855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7067517E-01 (-0.1462023E-03)
number of electron 87.0000027 magnetization 0.9902478
augmentation part 3.5257529 magnetization 0.1211397
Broyden mixing:
rms(total) = 0.42536E-02 rms(broyden)= 0.41669E-02
rms(prec ) = 0.47628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
6.8041 3.7266 2.3507 2.3507 1.2478 1.0744 1.0744 1.0116 0.7353 0.7353
0.8512 0.7243 0.6484 0.6484 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.33045781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95284517
PAW double counting = 7387.34526246 -7367.11874483
entropy T*S EENTRO = 0.03588397
eigenvalues EBANDS = -1028.68721066
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12829477 eV
energy without entropy = -192.16417874 energy(sigma->0) = -192.14025610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1264243E-01 (-0.8417481E-04)
number of electron 87.0000027 magnetization 0.9923853
augmentation part 3.5251893 magnetization 0.1162206
Broyden mixing:
rms(total) = 0.26015E-02 rms(broyden)= 0.24753E-02
rms(prec ) = 0.28382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
6.8018 4.1639 2.5140 2.5140 1.3079 1.3079 0.7501 0.7501 0.9402 0.9402
0.8368 0.8368 0.7721 0.6748 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.22157875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93897137
PAW double counting = 7388.57059631 -7368.34416525
entropy T*S EENTRO = 0.03593524
eigenvalues EBANDS = -1028.79482305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14093721 eV
energy without entropy = -192.17687245 energy(sigma->0) = -192.15291562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2984185E-02 (-0.1625406E-04)
number of electron 87.0000027 magnetization 0.9959312
augmentation part 3.5252261 magnetization 0.1136478
Broyden mixing:
rms(total) = 0.17961E-02 rms(broyden)= 0.16494E-02
rms(prec ) = 0.19247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
6.7800 4.4687 2.5635 2.5635 1.5116 1.5116 0.9156 0.9156 0.7491 0.7491
0.9256 0.9256 0.7521 0.7521 0.6507 0.6284 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.10740061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93259654
PAW double counting = 7388.29559889 -7368.06901478
entropy T*S EENTRO = 0.03595008
eigenvalues EBANDS = -1028.90577843
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14392139 eV
energy without entropy = -192.17987147 energy(sigma->0) = -192.15590475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8058514E-03 (-0.6045301E-05)
number of electron 87.0000027 magnetization 0.9984354
augmentation part 3.5252591 magnetization 0.1123536
Broyden mixing:
rms(total) = 0.12223E-02 rms(broyden)= 0.10377E-02
rms(prec ) = 0.12713E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
6.7289 5.0299 2.6487 2.6487 1.8733 1.5232 1.0023 1.0023 0.7485 0.7485
0.9164 0.9164 0.8216 0.8216 0.6787 0.6787 0.6147 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.05771981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93113312
PAW double counting = 7387.92373994 -7367.69757083
entropy T*S EENTRO = 0.03595281
eigenvalues EBANDS = -1028.95438939
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14472725 eV
energy without entropy = -192.18068005 energy(sigma->0) = -192.15671151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4841762E-03 (-0.4239669E-05)
number of electron 87.0000027 magnetization 0.9999948
augmentation part 3.5253183 magnetization 0.1108045
Broyden mixing:
rms(total) = 0.79053E-03 rms(broyden)= 0.48382E-03
rms(prec ) = 0.69736E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
6.7028 5.2048 2.6580 2.6580 2.1677 1.4959 1.0857 1.0857 0.9843 0.9843
0.7461 0.7461 0.8541 0.8541 0.7232 0.7232 0.6457 0.6182 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.00732112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92889439
PAW double counting = 7387.45848179 -7367.23241361
entropy T*S EENTRO = 0.03595852
eigenvalues EBANDS = -1029.00293831
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14521142 eV
energy without entropy = -192.18116994 energy(sigma->0) = -192.15719760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.5746865E-03 (-0.1852986E-05)
number of electron 87.0000027 magnetization 1.0006540
augmentation part 3.5253795 magnetization 0.1100535
Broyden mixing:
rms(total) = 0.68400E-03 rms(broyden)= 0.32209E-03
rms(prec ) = 0.48539E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
6.6315 5.5006 2.8614 2.4432 2.4432 1.4868 1.1658 1.1658 0.9860 0.9860
0.7459 0.7459 0.8835 0.8835 0.7501 0.7501 0.6802 0.6421 0.6160 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8596.98969700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92741787
PAW double counting = 7387.31114046 -7367.08507079
entropy T*S EENTRO = 0.03596201
eigenvalues EBANDS = -1029.01966558
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14578611 eV
energy without entropy = -192.18174812 energy(sigma->0) = -192.15777344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2952522E-03 (-0.6022545E-06)
number of electron 87.0000027 magnetization 1.0006211
augmentation part 3.5253765 magnetization 0.1094405
Broyden mixing:
rms(total) = 0.64577E-03 rms(broyden)= 0.25195E-03
rms(prec ) = 0.37194E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
6.5914 5.6276 3.1473 2.4766 2.4766 1.4919 1.4919 0.9841 0.9841 0.9984
0.9984 1.0472 0.7475 0.7475 0.8039 0.7650 0.7650 0.6702 0.6119 0.6293
0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8596.99382814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92705250
PAW double counting = 7387.37985984 -7367.15382615
entropy T*S EENTRO = 0.03596060
eigenvalues EBANDS = -1029.01542693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14608136 eV
energy without entropy = -192.18204196 energy(sigma->0) = -192.15806823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2601468E-03 (-0.5726077E-06)
number of electron 87.0000027 magnetization 1.0005670
augmentation part 3.5253452 magnetization 0.1093416
Broyden mixing:
rms(total) = 0.61033E-03 rms(broyden)= 0.14754E-03
rms(prec ) = 0.23441E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
6.5621 5.6985 3.3463 2.4932 2.4932 1.6178 1.6178 1.0815 1.0815 0.9715
0.9715 1.0593 0.7468 0.7468 0.8306 0.8306 0.8333 0.6779 0.6779 0.6301
0.6202 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.01055240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92691597
PAW double counting = 7387.49706902 -7367.27106106
entropy T*S EENTRO = 0.03595814
eigenvalues EBANDS = -1028.99879810
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14634151 eV
energy without entropy = -192.18229965 energy(sigma->0) = -192.15832755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1014558E-03 (-0.2008232E-06)
number of electron 87.0000027 magnetization 1.0006176
augmentation part 3.5253386 magnetization 0.1093617
Broyden mixing:
rms(total) = 0.60518E-03 rms(broyden)= 0.12578E-03
rms(prec ) = 0.18361E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
6.4831 5.8841 3.5887 2.5222 2.5222 1.7458 1.7458 1.2434 1.0822 1.0822
0.9542 0.9542 0.7469 0.7469 0.8881 0.8881 0.8653 0.7208 0.6960 0.6960
0.6198 0.6198 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.02021272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92664195
PAW double counting = 7387.51037608 -7367.28433532
entropy T*S EENTRO = 0.03595818
eigenvalues EBANDS = -1028.98899806
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14644296 eV
energy without entropy = -192.18240114 energy(sigma->0) = -192.15842902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9046281E-04 (-0.1702573E-06)
number of electron 87.0000027 magnetization 1.0004703
augmentation part 3.5253451 magnetization 0.1092002
Broyden mixing:
rms(total) = 0.59663E-03 rms(broyden)= 0.75036E-04
rms(prec ) = 0.10786E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
6.2717 6.2717 3.9925 2.5237 2.5237 2.3242 1.4806 1.4806 1.1125 1.1125
0.9521 0.9521 1.0783 0.7466 0.7466 0.8919 0.8199 0.8199 0.7476 0.6653
0.6653 0.6045 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.03185741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92642250
PAW double counting = 7387.51537941 -7367.28931270
entropy T*S EENTRO = 0.03595899
eigenvalues EBANDS = -1028.97725113
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14653343 eV
energy without entropy = -192.18249242 energy(sigma->0) = -192.15851976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.4522297E-04 (-0.7726654E-07)
number of electron 87.0000027 magnetization 1.0003299
augmentation part 3.5253493 magnetization 0.1091194
Broyden mixing:
rms(total) = 0.59400E-03 rms(broyden)= 0.49840E-04
rms(prec ) = 0.68638E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6832
6.4219 6.4219 4.3211 2.5728 2.5728 2.5125 1.4428 1.4428 1.3257 1.1149
1.1149 0.9545 0.9545 0.7466 0.7466 0.9398 0.9398 0.8032 0.8032 0.7467
0.6849 0.6379 0.6379 0.6150 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.04037097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92629769
PAW double counting = 7387.50298991 -7367.27691235
entropy T*S EENTRO = 0.03595905
eigenvalues EBANDS = -1028.96866890
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14657865 eV
energy without entropy = -192.18253770 energy(sigma->0) = -192.15856500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3294836E-04 (-0.4084016E-07)
number of electron 87.0000027 magnetization 1.0002484
augmentation part 3.5253481 magnetization 0.1091074
Broyden mixing:
rms(total) = 0.59265E-03 rms(broyden)= 0.29794E-04
rms(prec ) = 0.41353E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
6.7052 6.7052 4.7417 2.7437 2.5711 2.5711 1.6542 1.6542 1.4387 1.1279
1.1279 0.9541 0.9541 1.0109 1.0109 0.7466 0.7466 0.8283 0.8283 0.7423
0.7288 0.6650 0.6650 0.6171 0.6171 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.04902699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92636230
PAW double counting = 7387.49699266 -7367.27092712
entropy T*S EENTRO = 0.03595921
eigenvalues EBANDS = -1028.96009858
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14661160 eV
energy without entropy = -192.18257081 energy(sigma->0) = -192.15859800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1436347E-04 (-0.2261576E-07)
number of electron 87.0000027 magnetization 1.0002357
augmentation part 3.5253466 magnetization 0.1091585
Broyden mixing:
rms(total) = 0.59224E-03 rms(broyden)= 0.19844E-04
rms(prec ) = 0.27045E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
6.9378 6.9378 5.0146 3.1539 2.5249 2.5249 1.9940 1.5936 1.1674 1.1674
1.1482 1.1482 0.9554 0.9554 0.7467 0.7467 1.0231 0.8768 0.8509 0.8509
0.7339 0.7276 0.6588 0.6044 0.6303 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.05550899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92644394
PAW double counting = 7387.48549321 -7367.25943925
entropy T*S EENTRO = 0.03595953
eigenvalues EBANDS = -1028.95370132
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14662596 eV
energy without entropy = -192.18258549 energy(sigma->0) = -192.15861247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3240188E-05 (-0.7939918E-08)
number of electron 87.0000027 magnetization 1.0002357
augmentation part 3.5253466 magnetization 0.1091585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5628.24588511
-Hartree energ DENC = -8597.05802173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92645574
PAW double counting = 7387.47558508 -7367.24953069
entropy T*S EENTRO = 0.03595968
eigenvalues EBANDS = -1028.95120421
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14662920 eV
energy without entropy = -192.18258888 energy(sigma->0) = -192.15861576
--------------------------------------------------------------------------------------------------------
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 -73.4234 2 -43.3378 3 -43.3475 4 -41.5403 5 -41.6376
6 -41.5468 7 -41.5338 8 -41.5683 9 -41.5362 10 -41.3337
11 -41.3217 12 -41.1746 13 -41.2625 14 -41.2812 15 -41.2301
16 -41.5667 17 -41.5004 18 -41.4597 19 -41.3242 20 -41.3530
21 -41.3198 22 -41.5077 23 -41.4790 24 -57.4686 25 -59.3039
26 -59.2723 27 -58.9895 28 -58.9973 29 -57.7011 30 -57.5446
31 -93.0233 32 -93.1431 33 -79.8816 34 -79.8087 35 -79.7448
36 -79.6979
E-fermi : -5.6724 XC(G=0): -0.9616 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8099 1.00000
2 -24.6664 1.00000
3 -24.3915 1.00000
4 -24.1931 1.00000
5 -20.9607 1.00000
6 -17.3175 1.00000
7 -16.8018 1.00000
8 -16.5447 1.00000
9 -16.2705 1.00000
10 -16.2291 1.00000
11 -16.0252 1.00000
12 -15.8871 1.00000
13 -12.5038 1.00000
14 -12.1098 1.00000
15 -11.4172 1.00000
16 -11.2554 1.00000
17 -11.1712 1.00000
18 -10.6372 1.00000
19 -10.6025 1.00000
20 -10.4515 1.00000
21 -10.3938 1.00000
22 -10.2852 1.00000
23 -10.1510 1.00000
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31 -8.8088 1.00000
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35 -7.3361 1.00000
36 -7.2564 1.00000
37 -7.0999 1.00000
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39 -6.7093 1.00000
40 -6.2209 1.00037
41 -6.1239 1.00319
42 -6.0387 1.01324
43 -5.9266 1.03515
44 -5.8060 0.94824
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53 0.5823 0.00000
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55 0.6949 0.00000
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57 0.8591 0.00000
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62 1.0788 0.00000
63 1.1788 0.00000
64 1.2026 0.00000
65 1.2130 0.00000
66 1.2535 0.00000
67 1.3498 0.00000
68 1.3982 0.00000
69 1.4520 0.00000
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72 1.5829 0.00000
73 1.6060 0.00000
74 1.6146 0.00000
75 1.6450 0.00000
76 1.7056 0.00000
77 1.7598 0.00000
78 1.7911 0.00000
79 1.8435 0.00000
80 1.8786 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8098 1.00000
2 -24.6663 1.00000
3 -24.3915 1.00000
4 -24.1929 1.00000
5 -19.7283 1.00000
6 -17.3175 1.00000
7 -16.8018 1.00000
8 -16.5447 1.00000
9 -16.2705 1.00000
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11 -16.0252 1.00000
12 -15.8871 1.00000
13 -12.5037 1.00000
14 -12.1098 1.00000
15 -11.4172 1.00000
16 -11.1712 1.00000
17 -10.9042 1.00000
18 -10.6372 1.00000
19 -10.6025 1.00000
20 -10.4514 1.00000
21 -10.3938 1.00000
22 -10.2852 1.00000
23 -10.1510 1.00000
24 -10.0415 1.00000
25 -9.8502 1.00000
26 -9.8083 1.00000
27 -9.3590 1.00000
28 -9.2281 1.00000
29 -9.0359 1.00000
30 -8.9461 1.00000
31 -8.8088 1.00000
32 -8.4465 1.00000
33 -7.5560 1.00000
34 -7.3373 1.00000
35 -7.1003 1.00000
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38 -6.7093 1.00000
39 -6.2208 1.00037
40 -6.1238 1.00320
41 -6.0385 1.01329
42 -5.9264 1.03516
43 -5.8058 0.94780
44 -4.1839 -0.00000
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61 1.0529 0.00000
62 1.0865 0.00000
63 1.1744 0.00000
64 1.2008 0.00000
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67 1.3586 0.00000
68 1.3990 0.00000
69 1.4608 0.00000
70 1.5064 0.00000
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73 1.6163 0.00000
74 1.6233 0.00000
75 1.6814 0.00000
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77 1.7768 0.00000
78 1.7877 0.00000
79 1.8372 0.00000
80 1.8836 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
14.070 16.899 -0.001 -0.001 -0.004 -0.005 -0.004 -0.020
16.899 20.298 -0.001 -0.001 -0.006 -0.006 -0.005 -0.025
-0.001 -0.001 -7.484 0.027 0.039 -10.407 0.043 0.063
-0.001 -0.001 0.027 -7.346 0.003 0.043 -10.186 0.004
-0.004 -0.006 0.039 0.003 -7.314 0.063 0.004 -10.136
-0.005 -0.006 -10.407 0.043 0.063 -13.825 0.068 0.099
-0.004 -0.005 0.043 -10.186 0.004 0.068 -13.475 0.006
-0.020 -0.025 0.063 0.004 -10.136 0.099 0.006 -13.398
pseudopotential strength for first ion, spin component: 2
13.703 16.451 -0.002 -0.002 -0.007 -0.006 -0.005 -0.022
16.451 19.751 -0.002 -0.002 -0.009 -0.007 -0.006 -0.028
-0.002 -0.002 -7.023 -0.039 -0.043 -9.673 -0.064 -0.069
-0.002 -0.002 -0.039 -7.254 0.016 -0.064 -10.043 0.025
-0.007 -0.009 -0.043 0.016 -7.220 -0.069 0.025 -9.991
-0.006 -0.007 -9.673 -0.064 -0.069 -12.663 -0.101 -0.110
-0.005 -0.006 -0.064 -10.043 0.025 -0.101 -13.252 0.039
-0.022 -0.028 -0.069 0.025 -9.991 -0.110 0.039 -13.172
total augmentation occupancy for first ion, spin component: 1
5.905 -2.437 0.306 0.266 1.224 -0.080 -0.070 -0.321
-2.437 1.207 -0.274 -0.239 -1.096 0.051 0.044 0.204
0.306 -0.274 1.083 0.210 0.240 -0.039 -0.062 -0.054
0.266 -0.239 0.210 2.288 -0.066 -0.062 -0.421 0.040
1.224 -1.096 0.240 -0.066 2.182 -0.054 0.040 -0.305
-0.080 0.051 -0.039 -0.062 -0.054 0.004 0.012 0.008
-0.070 0.044 -0.062 -0.421 0.040 0.012 0.079 -0.010
-0.321 0.204 -0.054 0.040 -0.305 0.008 -0.010 0.048
total augmentation occupancy for first ion, spin component: 2
-0.284 0.191 0.003 0.003 0.015 0.004 0.003 0.014
0.191 -0.094 -0.002 -0.002 -0.010 -0.002 -0.002 -0.010
0.003 -0.002 0.926 -0.160 -0.196 -0.015 0.004 0.005
0.003 -0.002 -0.160 0.034 0.033 0.004 0.010 -0.002
0.015 -0.010 -0.196 0.033 0.044 0.005 -0.002 0.007
0.004 -0.002 -0.015 0.004 0.005 0.000 -0.001 -0.001
0.003 -0.002 0.004 0.010 -0.002 -0.001 -0.004 0.000
0.014 -0.010 0.005 -0.002 0.007 -0.001 0.000 -0.003
------------------------ 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 2938.78356 979.07006 1710.38948 -1110.43481 177.83210 215.97022
Hartree 3780.27153 2165.49492 2651.30006 -916.01595 141.83438 182.61705
E(xc) -340.89779 -342.00813 -340.82222 -0.33554 0.12965 0.02762
Local -7613.22536 -4061.09697 -5238.61735 2005.17915 -318.56995 -397.64530
n-local -128.31110 -128.72988 -131.66452 -4.33202 0.43538 1.74903
augment 16.95916 18.06973 17.50061 1.51157 -0.07515 -0.43824
Kinetic 1334.50344 1357.63417 1320.11901 24.24239 -1.64871 -2.20522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5680810 -5.2176254 -5.4464453 -0.1852094 -0.0623006 0.0751578
in kB -1.9824562 -1.8576803 -1.9391491 -0.0659418 -0.0221815 0.0267592
external PRESSURE = -1.9264286 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
-----------------------------------------------------------------------------------------------
-.134E+02 0.136E+02 -.117E+01 -.178E+02 -.214E+02 -.560E+01 0.313E+02 0.782E+01 0.682E+01 0.740E-04 -.139E-04 -.119E-04
-.315E+02 -.148E+02 -.610E+02 0.340E+02 0.163E+02 0.669E+02 -.256E+01 -.159E+01 -.602E+01 0.893E-05 0.744E-08 -.143E-05
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0.231E+02 -.757E+02 0.300E+02 -.229E+02 0.812E+02 -.295E+02 -.192E+00 -.547E+01 -.582E+00 -.191E-04 0.103E-04 -.129E-04
0.315E+01 0.507E+01 0.870E+02 -.134E+01 -.625E+01 -.922E+02 -.181E+01 0.118E+01 0.518E+01 -.137E-04 -.289E-06 -.194E-04
0.615E+02 0.501E+01 -.638E+02 -.644E+02 -.630E+01 0.684E+02 0.292E+01 0.128E+01 -.464E+01 -.279E-04 -.540E-05 0.646E-05
0.248E+02 -.772E+02 -.184E+02 -.236E+02 0.826E+02 0.186E+02 -.114E+01 -.539E+01 -.189E+00 -.255E-04 -.352E-06 0.665E-05
0.758E+02 0.219E+00 0.358E+02 -.790E+02 -.118E+01 -.401E+02 0.326E+01 0.951E+00 0.433E+01 -.313E-04 -.626E-05 0.297E-06
-.282E+02 -.576E+01 0.876E+02 0.301E+02 0.741E+01 -.926E+02 -.194E+01 -.166E+01 0.502E+01 0.140E-04 -.772E-05 -.243E-04
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0.505E+02 0.264E+02 0.441E+02 -.561E+02 -.263E+02 -.442E+02 0.561E+01 -.532E-01 0.139E+00 -.780E-06 -.157E-04 -.187E-04
-.366E+02 0.769E+02 -.231E+02 0.375E+02 -.820E+02 0.248E+02 -.101E+01 0.522E+01 -.173E+01 0.255E-04 0.745E-05 0.294E-05
-.524E+02 0.197E+02 0.598E+02 0.537E+02 -.194E+02 -.652E+02 -.131E+01 -.343E+00 0.538E+01 0.315E-04 -.586E-06 -.550E-06
-.694E+02 -.188E+02 -.376E+02 0.729E+02 0.221E+02 0.404E+02 -.347E+01 -.333E+01 -.279E+01 0.300E-04 -.460E-06 0.343E-05
0.403E+02 -.740E+02 0.147E+02 -.442E+02 0.773E+02 -.162E+02 0.391E+01 -.332E+01 0.148E+01 -.145E-04 0.999E-05 -.365E-05
-.170E+02 -.532E+02 -.615E+02 0.186E+02 0.548E+02 0.663E+02 -.159E+01 -.160E+01 -.486E+01 -.121E-05 0.821E-05 0.169E-04
-.433E+02 -.509E+02 0.379E+02 0.474E+02 0.517E+02 -.413E+02 -.410E+01 -.802E+00 0.341E+01 0.592E-05 0.105E-04 -.109E-04
-.101E+02 -.767E+02 0.633E+01 0.840E+01 0.814E+02 -.836E+01 0.170E+01 -.471E+01 0.203E+01 0.263E-04 0.604E-05 0.976E-05
-.120E+02 -.225E+02 -.791E+02 0.112E+02 0.226E+02 0.844E+02 0.798E+00 -.984E-01 -.529E+01 0.233E-04 0.936E-05 0.173E-04
-.793E+02 -.254E+02 -.563E+01 0.845E+02 0.252E+02 0.482E+01 -.530E+01 0.214E+00 0.823E+00 0.279E-04 0.105E-04 0.920E-05
0.690E+01 0.152E+02 -.871E+02 -.711E+01 -.152E+02 0.924E+02 0.210E+00 0.135E-01 -.528E+01 -.887E-05 -.669E-05 0.935E-05
0.298E+02 0.822E+02 -.356E+01 -.314E+02 -.871E+02 0.216E+01 0.160E+01 0.485E+01 0.140E+01 -.130E-04 -.251E-05 0.951E-05
0.286E+02 0.755E+02 -.103E+03 -.275E+02 -.730E+02 0.101E+03 -.107E+01 -.246E+01 0.216E+01 -.588E-04 -.358E-04 0.503E-04
0.152E+03 -.676E+02 0.198E+03 -.155E+03 0.703E+02 -.202E+03 0.352E+01 -.273E+01 0.437E+01 -.948E-04 0.128E-04 -.431E-04
0.222E+03 -.895E+02 -.720E+02 -.227E+03 0.928E+02 0.724E+02 0.517E+01 -.330E+01 -.418E+00 -.607E-04 -.454E-04 0.769E-05
-.466E+01 0.120E+03 0.217E+03 0.206E+01 -.124E+03 -.221E+03 0.257E+01 0.388E+01 0.461E+01 0.267E-04 -.783E-04 -.110E-03
-.211E+03 0.115E+03 -.116E+02 0.217E+03 -.117E+03 0.107E+02 -.613E+01 0.152E+01 0.102E+01 0.130E-03 0.504E-06 0.303E-05
-.105E+02 -.178E+03 -.180E+02 0.988E+01 0.175E+03 0.180E+02 0.620E+00 0.310E+01 0.341E-01 -.313E-04 0.190E-04 0.607E-05
-.106E+03 -.122E+03 -.863E+02 0.105E+03 0.120E+03 0.848E+02 0.140E+01 0.209E+01 0.145E+01 0.103E-03 0.394E-04 0.513E-04
-.232E+02 -.344E+02 -.736E+02 0.233E+02 0.357E+02 0.747E+02 -.185E+00 -.107E+01 -.116E+01 0.448E-04 0.499E-05 0.517E-04
-.226E+01 -.332E+02 -.473E+02 0.394E+01 0.350E+02 0.479E+02 -.166E+01 -.185E+01 -.537E+00 -.811E-04 -.362E-04 0.463E-04
0.657E+02 0.137E+03 0.146E+03 -.498E+02 -.166E+03 -.150E+03 -.158E+02 0.294E+02 0.341E+01 -.800E-04 -.288E-04 0.628E-04
0.124E+03 0.113E+03 -.203E+03 -.116E+03 -.140E+03 0.222E+03 -.783E+01 0.269E+02 -.193E+02 -.729E-04 -.502E-04 -.312E-05
-.169E+03 -.133E+03 0.165E+03 0.186E+03 0.163E+03 -.170E+03 -.168E+02 -.294E+02 0.504E+01 0.847E-04 -.139E-04 -.590E-04
-.775E+01 0.212E+03 -.160E+03 -.156E+02 -.231E+03 0.177E+03 0.233E+02 0.194E+02 -.168E+02 0.125E-03 0.226E-06 0.286E-04
-----------------------------------------------------------------------------------------------
-.125E+02 -.451E+02 0.839E+01 0.355E-13 0.142E-12 -.568E-13 0.124E+02 0.452E+02 -.839E+01 0.123E-03 -.219E-03 0.555E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.81461 6.42663 8.87333 0.108311 0.031999 0.052512
15.24234 6.67656 9.79070 -0.053157 -0.027657 -0.085347
15.62986 6.48775 8.22758 -0.067794 -0.009025 0.033755
2.95846 7.77300 5.48977 0.026547 0.004583 0.006648
4.05379 9.19159 5.54459 0.011091 -0.020381 0.003678
4.36885 7.86297 4.39602 0.000887 -0.006184 0.024660
2.14305 8.27399 9.85812 0.016850 -0.006822 -0.001761
2.95136 9.60181 8.98132 0.010924 -0.009530 0.000891
2.06608 8.33299 8.07568 0.026452 -0.007705 0.016315
8.33854 6.50088 4.41711 -0.001918 -0.008124 -0.000413
8.30591 5.14573 5.58649 0.000722 0.021039 0.010253
6.85281 6.18096 5.37039 0.043536 0.006119 0.001136
10.54758 4.13674 8.60549 -0.059456 0.085593 -0.057654
10.60256 5.23818 7.19091 -0.037760 -0.008014 0.027497
11.03111 5.83938 8.82063 -0.023000 0.018534 -0.013936
4.88338 10.37771 7.57056 -0.000584 -0.006172 -0.000614
6.02367 10.02552 8.88017 -0.004083 -0.009091 -0.019432
6.53670 9.86239 7.18276 -0.014700 -0.007715 0.008514
8.75863 9.30798 8.38115 -0.009351 -0.038115 -0.005729
8.94211 8.36612 9.88365 0.017699 0.001372 -0.033714
10.20063 8.30016 8.62589 -0.028126 0.014093 0.006149
6.42560 6.70921 9.62308 0.001821 -0.000964 -0.013961
6.12660 5.69034 8.21696 -0.008242 -0.013810 -0.001402
6.46015 6.69835 8.51917 0.057824 0.001145 0.011159
4.01201 8.09526 5.41221 -0.039699 0.020787 -0.044714
2.71438 8.52296 8.95076 -0.061681 0.032053 -0.009808
7.95752 6.17653 5.39670 -0.036055 0.009403 0.002618
10.35358 5.16787 8.26458 0.111839 -0.096121 0.082927
5.69798 9.70398 7.87820 0.030403 0.036028 0.002936
9.11347 8.35295 8.79534 0.003426 -0.004287 0.003880
8.26068 6.87739 8.02053 -0.086121 0.236270 -0.064941
5.17950 7.90120 7.89807 0.021691 -0.021391 -0.001934
4.82262 7.40140 6.35081 0.016908 -0.016610 0.013011
3.88268 7.71639 8.92261 0.009069 -0.021503 0.012356
8.44474 7.09068 6.37970 -0.006325 -0.013751 0.049168
8.98156 5.47137 8.51762 0.022054 -0.166044 -0.014705
-----------------------------------------------------------------------------------
total drift: -0.014007 0.015834 0.006360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1466292008 eV
energy without entropy= -192.1825888830 energy(sigma->0) = -192.15861576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %