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 2024.08.18 21:20:47
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 0.742 0.428 0.592- 2 1.04 3 1.04
2 0.763 0.445 0.652- 1 1.04
3 0.783 0.432 0.548- 1 1.04
4 0.148 0.518 0.366- 25 1.10
5 0.202 0.613 0.370- 25 1.10
6 0.218 0.524 0.293- 25 1.10
7 0.107 0.552 0.657- 26 1.10
8 0.147 0.640 0.599- 26 1.10
9 0.103 0.556 0.538- 26 1.10
10 0.417 0.433 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.11
12 0.343 0.412 0.358- 27 1.11
13 0.527 0.276 0.573- 28 1.09
14 0.530 0.349 0.480- 28 1.10
15 0.552 0.390 0.588- 28 1.12
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.327 0.658 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 1.11
23 0.306 0.379 0.548- 24 1.11
24 0.323 0.447 0.568- 22 1.11 23 1.11 32 1.87 31 1.87
25 0.200 0.540 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.135 0.568 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.398 0.412 0.360- 10 1.10 12 1.11 11 1.11 35 1.42
28 0.518 0.344 0.551- 13 1.09 14 1.10 15 1.12 36 1.43
29 0.285 0.647 0.525- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.455 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.413 0.459 0.535- 35 1.66 36 1.67 30 1.86 24 1.87
32 0.259 0.527 0.527- 33 1.67 34 1.67 24 1.87 29 1.88
33 0.241 0.494 0.423- 25 1.42 32 1.67
34 0.194 0.514 0.595- 26 1.42 32 1.67
35 0.422 0.472 0.425- 27 1.42 31 1.66
36 0.449 0.364 0.568- 28 1.43 31 1.67
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)
0.742249980 0.427823590 0.591656950
0.763226640 0.444657830 0.652492070
0.782757350 0.431999080 0.548465450
0.147805250 0.518247660 0.365891400
0.202466200 0.612858930 0.369711900
0.218355860 0.524414800 0.293086600
0.107012930 0.551695750 0.657226120
0.147464820 0.640259280 0.598801210
0.103145480 0.555690020 0.538331280
0.416806960 0.433453360 0.294425420
0.415189240 0.343089130 0.372218240
0.342562230 0.412069870 0.357881720
0.527193480 0.275670890 0.573141500
0.529641070 0.349118370 0.480127150
0.552324040 0.389761810 0.588104590
0.244070540 0.691967170 0.504717460
0.301015660 0.668362850 0.592046660
0.326716910 0.657519180 0.478927440
0.438082850 0.620762430 0.559003070
0.446943470 0.557664520 0.658738340
0.509730390 0.553081690 0.575170030
0.321108860 0.447371130 0.641558630
0.306044000 0.379387190 0.547794510
0.323126680 0.446612850 0.567871780
0.200363110 0.539878480 0.360642300
0.135396080 0.568435030 0.596702620
0.397794280 0.411910400 0.359851210
0.517934300 0.344209240 0.551343310
0.284789770 0.647126020 0.525250160
0.455381770 0.556778520 0.586188100
0.412824510 0.458971620 0.534697400
0.258913070 0.526826480 0.526521830
0.240980460 0.493548210 0.423222990
0.193833960 0.514483570 0.594899680
0.422047590 0.472335900 0.425434250
0.448956280 0.364284060 0.567766270
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)
0.74224998 0.42782359 0.59165695
0.76322664 0.44465783 0.65249207
0.78275735 0.43199908 0.54846545
0.14780525 0.51824766 0.36589140
0.20246620 0.61285893 0.36971190
0.21835586 0.52441480 0.29308660
0.10701293 0.55169575 0.65722612
0.14746482 0.64025928 0.59880121
0.10314548 0.55569002 0.53833128
0.41680696 0.43345336 0.29442542
0.41518924 0.34308913 0.37221824
0.34256223 0.41206987 0.35788172
0.52719348 0.27567089 0.57314150
0.52964107 0.34911837 0.48012715
0.55232404 0.38976181 0.58810459
0.24407054 0.69196717 0.50471746
0.30101566 0.66836285 0.59204666
0.32671691 0.65751918 0.47892744
0.43808285 0.62076243 0.55900307
0.44694347 0.55766452 0.65873834
0.50973039 0.55308169 0.57517003
0.32110886 0.44737113 0.64155863
0.30604400 0.37938719 0.54779451
0.32312668 0.44661285 0.56787178
0.20036311 0.53987848 0.36064230
0.13539608 0.56843503 0.59670262
0.39779428 0.41191040 0.35985121
0.51793430 0.34420924 0.55134331
0.28478977 0.64712602 0.52525016
0.45538177 0.55677852 0.58618810
0.41282451 0.45897162 0.53469740
0.25891307 0.52682648 0.52652183
0.24098046 0.49354821 0.42322299
0.19383396 0.51448357 0.59489968
0.42204759 0.47233590 0.42543425
0.44895628 0.36428406 0.56776627
position of ions in cartesian coordinates (Angst):
14.84499960 6.41735385 8.87485425
15.26453280 6.66986745 9.78738105
15.65514700 6.47998620 8.22698175
2.95610500 7.77371490 5.48837100
4.04932400 9.19288395 5.54567850
4.36711720 7.86622200 4.39629900
2.14025860 8.27543625 9.85839180
2.94929640 9.60388920 8.98201815
2.06290960 8.33535030 8.07496920
8.33613920 6.50180040 4.41638130
8.30378480 5.14633695 5.58327360
6.85124460 6.18104805 5.36822580
10.54386960 4.13506335 8.59712250
10.59282140 5.23677555 7.20190725
11.04648080 5.84642715 8.82156885
4.88141080 10.37950755 7.57076190
6.02031320 10.02544275 8.88069990
6.53433820 9.86278770 7.18391160
8.76165700 9.31143645 8.38504605
8.93886940 8.36496780 9.88107510
10.19460780 8.29622535 8.62755045
6.42217720 6.71056695 9.62337945
6.12088000 5.69080785 8.21691765
6.46253360 6.69919275 8.51807670
4.00726220 8.09817720 5.40963450
2.70792160 8.52652545 8.95053930
7.95588560 6.17865600 5.39776815
10.35868600 5.16313860 8.27014965
5.69579540 9.70689030 7.87875240
9.10763540 8.35167780 8.79282150
8.25649020 6.88457430 8.02046100
5.17826140 7.90239720 7.89782745
4.81960920 7.40322315 6.34834485
3.87667920 7.71725355 8.92349520
8.44095180 7.08503850 6.38151375
8.97912560 5.46426090 8.51649405
--------------------------------------------------------------------------------------------------------
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 2268 (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) : 0.6886240E+03 (-0.2068125E+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 = 5621.48039522
-Hartree energ DENC = -8186.85809940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02966404
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04116065
eigenvalues EBANDS = -543.14538258
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.62401922 eV
energy without entropy = 688.66517987 energy(sigma->0) = 688.63773944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5862691E+03 (-0.5295617E+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 = 5621.48039522
-Hartree energ DENC = -8186.85809940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02966404
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01253107
eigenvalues EBANDS = -1129.46822039
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.35487314 eV
energy without entropy = 102.34234207 energy(sigma->0) = 102.35069611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2487042E+03 (-0.2469346E+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 = 5621.48039522
-Hartree energ DENC = -8186.85809940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02966404
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02324304
eigenvalues EBANDS = -1378.18311161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.34930612 eV
energy without entropy = -146.37254916 energy(sigma->0) = -146.35705380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2288258E+02 (-0.2277095E+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 = 5621.48039522
-Hartree energ DENC = -8186.85809940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02966404
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01523542
eigenvalues EBANDS = -1401.05768229
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.23188442 eV
energy without entropy = -169.24711984 energy(sigma->0) = -169.23696289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4950767E+00 (-0.4939289E+00)
number of electron 87.0000031 magnetization 30.9695111
augmentation part 4.2622906 magnetization 30.1102183
Broyden mixing:
rms(total) = 0.41813E+01 rms(broyden)= 0.41786E+01
rms(prec ) = 0.43538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8186.85809940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02966404
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01563660
eigenvalues EBANDS = -1401.55316012
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.72696107 eV
energy without entropy = -169.74259767 energy(sigma->0) = -169.73217327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9888780E+02 (-0.2414907E+02)
number of electron 87.0000034 magnetization 26.4565567
augmentation part 3.8642457 magnetization 25.1504800
Broyden mixing:
rms(total) = 0.20310E+01 rms(broyden)= 0.20300E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8389.61068392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82126799
PAW double counting = 4233.63052771 -4213.15246393
entropy T*S EENTRO = 0.01704547
eigenvalues EBANDS = -1194.45349561
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.83916526 eV
energy without entropy = -70.85621073 energy(sigma->0) = -70.84484708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5002943E+02 (-0.4035661E+01)
number of electron 87.0000035 magnetization 22.4635229
augmentation part 3.5861555 magnetization 21.2265892
Broyden mixing:
rms(total) = 0.12861E+01 rms(broyden)= 0.12858E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
1.0478 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8495.06215769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.08394203
PAW double counting = 5739.33142317 -5719.59848526
entropy T*S EENTRO = 0.01684903
eigenvalues EBANDS = -1102.54880252
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.86859422 eV
energy without entropy = -120.88544325 energy(sigma->0) = -120.87421057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1507120E+02 (-0.6464603E+00)
number of electron 87.0000035 magnetization 16.8956080
augmentation part 3.5713691 magnetization 15.7337115
Broyden mixing:
rms(total) = 0.82445E+00 rms(broyden)= 0.82438E+00
rms(prec ) = 0.84832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.7191 1.1178 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8534.87771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.14587043
PAW double counting = 6645.50275681 -6625.64618806
entropy T*S EENTRO = 0.01922474
eigenvalues EBANDS = -1068.99238514
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.93979630 eV
energy without entropy = -135.95902103 energy(sigma->0) = -135.94620454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2906113E+02 (-0.1262458E+01)
number of electron 87.0000034 magnetization 13.7537697
augmentation part 3.5856256 magnetization 12.6522555
Broyden mixing:
rms(total) = 0.40837E+00 rms(broyden)= 0.40820E+00
rms(prec ) = 0.41867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.2064 1.3166 0.7619 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8571.92934441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.61885988
PAW double counting = 7468.56879429 -7448.54090071
entropy T*S EENTRO = 0.02716238
eigenvalues EBANDS = -1040.65413053
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.00092207 eV
energy without entropy = -165.02808445 energy(sigma->0) = -165.00997620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1168138E+02 (-0.5664577E+00)
number of electron 87.0000034 magnetization 10.3422336
augmentation part 3.5582860 magnetization 9.2592260
Broyden mixing:
rms(total) = 0.31066E+00 rms(broyden)= 0.31054E+00
rms(prec ) = 0.31955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
1.9066 1.9066 0.8332 0.8332 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8586.38344790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95012475
PAW double counting = 7621.62665490 -7601.55066507
entropy T*S EENTRO = 0.03346953
eigenvalues EBANDS = -1030.26707315
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68229991 eV
energy without entropy = -176.71576944 energy(sigma->0) = -176.69345642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7092416E+01 (-0.3456295E+00)
number of electron 87.0000034 magnetization 6.4763229
augmentation part 3.5346721 magnetization 5.4422233
Broyden mixing:
rms(total) = 0.21072E+00 rms(broyden)= 0.21063E+00
rms(prec ) = 0.21664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
2.5824 2.5824 1.1591 0.8775 0.7100 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8588.34589171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.48466209
PAW double counting = 7523.93480400 -7503.78496716
entropy T*S EENTRO = 0.03046942
eigenvalues EBANDS = -1030.00242990
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.77471623 eV
energy without entropy = -183.80518566 energy(sigma->0) = -183.78487271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4500664E+01 (-0.2351242E+00)
number of electron 87.0000034 magnetization 5.0751218
augmentation part 3.5296934 magnetization 4.1078682
Broyden mixing:
rms(total) = 0.14155E+00 rms(broyden)= 0.14140E+00
rms(prec ) = 0.14658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
2.9870 2.5059 1.2313 0.7819 0.6399 0.7429 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.11481923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.76496485
PAW double counting = 7441.80593638 -7421.56977903
entropy T*S EENTRO = 0.02725465
eigenvalues EBANDS = -1029.09757485
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.27538021 eV
energy without entropy = -188.30263485 energy(sigma->0) = -188.28446509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1035658E+01 (-0.2565751E-01)
number of electron 87.0000034 magnetization 3.4629742
augmentation part 3.5243390 magnetization 2.4845886
Broyden mixing:
rms(total) = 0.93425E-01 rms(broyden)= 0.93387E-01
rms(prec ) = 0.97725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
4.2377 2.3178 1.2839 0.8384 0.8384 0.8896 0.6194 0.7350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8591.72741110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.87873368
PAW double counting = 7418.35600493 -7398.12320726
entropy T*S EENTRO = 0.03480572
eigenvalues EBANDS = -1027.63860098
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.31103798 eV
energy without entropy = -189.34584370 energy(sigma->0) = -189.32263989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1044169E+01 (-0.2504214E-01)
number of electron 87.0000034 magnetization 2.8365304
augmentation part 3.5308688 magnetization 1.8885653
Broyden mixing:
rms(total) = 0.79301E-01 rms(broyden)= 0.79118E-01
rms(prec ) = 0.84726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
4.5693 2.1456 1.6884 0.9501 0.9501 0.6868 0.6170 0.6784 0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8591.06078918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77431865
PAW double counting = 7373.05469146 -7352.80883614
entropy T*S EENTRO = 0.03300253
eigenvalues EBANDS = -1028.25623151
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.35520716 eV
energy without entropy = -190.38820968 energy(sigma->0) = -190.36620800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3422034E+00 (-0.5209206E-02)
number of electron 87.0000034 magnetization 2.0287958
augmentation part 3.5297008 magnetization 1.0969586
Broyden mixing:
rms(total) = 0.46384E-01 rms(broyden)= 0.46324E-01
rms(prec ) = 0.49000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
5.2847 2.1010 1.8288 1.1187 0.9272 0.9272 0.6836 0.6210 0.6935 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8592.04316554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.47547325
PAW double counting = 7372.73185079 -7352.50252262
entropy T*S EENTRO = 0.03552594
eigenvalues EBANDS = -1027.30320944
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.69741059 eV
energy without entropy = -190.73293653 energy(sigma->0) = -190.70925257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5752583E+00 (-0.4198052E-02)
number of electron 87.0000034 magnetization 1.5122986
augmentation part 3.5270639 magnetization 0.5860437
Broyden mixing:
rms(total) = 0.31410E-01 rms(broyden)= 0.31356E-01
rms(prec ) = 0.33484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
5.7609 2.2695 2.2695 1.3520 0.6807 0.6807 1.0246 0.9617 0.7635 0.6247
0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8591.78810766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.85167944
PAW double counting = 7353.62511261 -7333.40058221
entropy T*S EENTRO = 0.03535378
eigenvalues EBANDS = -1027.50476192
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.27266893 eV
energy without entropy = -191.30802271 energy(sigma->0) = -191.28445352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3971555E+00 (-0.1810660E-02)
number of electron 87.0000034 magnetization 1.2484117
augmentation part 3.5244254 magnetization 0.3330656
Broyden mixing:
rms(total) = 0.17711E-01 rms(broyden)= 0.17655E-01
rms(prec ) = 0.19256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
6.2257 2.5201 2.5201 1.3902 0.9503 0.9503 0.6629 0.6629 0.9295 0.7679
0.6306 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8591.83196204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47094955
PAW double counting = 7361.68073734 -7341.46127597
entropy T*S EENTRO = 0.03534550
eigenvalues EBANDS = -1027.47225578
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66982438 eV
energy without entropy = -191.70516988 energy(sigma->0) = -191.68160621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2264966E+00 (-0.4886077E-03)
number of electron 87.0000034 magnetization 1.0840570
augmentation part 3.5254502 magnetization 0.1785029
Broyden mixing:
rms(total) = 0.98331E-02 rms(broyden)= 0.98138E-02
rms(prec ) = 0.10748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
6.6186 2.9072 2.4008 1.2971 1.2971 1.3370 0.6662 0.6662 0.8749 0.8749
0.7169 0.6390 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8591.40626481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22146526
PAW double counting = 7363.42499892 -7343.20388408
entropy T*S EENTRO = 0.03554273
eigenvalues EBANDS = -1027.87681607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.89632103 eV
energy without entropy = -191.93186376 energy(sigma->0) = -191.90816860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1511110E+00 (-0.3137497E-03)
number of electron 87.0000034 magnetization 1.0306957
augmentation part 3.5270379 magnetization 0.1321599
Broyden mixing:
rms(total) = 0.64467E-02 rms(broyden)= 0.64243E-02
rms(prec ) = 0.72094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
6.8393 3.4204 2.2260 1.8856 1.5388 0.9697 0.9697 0.6631 0.6631 0.8125
0.8125 0.6699 0.6699 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.84966735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.04273119
PAW double counting = 7366.86664578 -7346.64085787
entropy T*S EENTRO = 0.03556386
eigenvalues EBANDS = -1028.41048467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.04743203 eV
energy without entropy = -192.08299589 energy(sigma->0) = -192.05928665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7272398E-01 (-0.9398640E-04)
number of electron 87.0000034 magnetization 1.0137375
augmentation part 3.5263348 magnetization 0.1179641
Broyden mixing:
rms(total) = 0.32216E-02 rms(broyden)= 0.32078E-02
rms(prec ) = 0.38304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
6.9511 3.6413 2.1984 2.1984 1.5188 1.0222 1.0222 0.6633 0.6633 0.8949
0.8949 0.7384 0.7187 0.6239 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.78269766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97436497
PAW double counting = 7372.46199806 -7352.23606369
entropy T*S EENTRO = 0.03552494
eigenvalues EBANDS = -1028.48191964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12015600 eV
energy without entropy = -192.15568094 energy(sigma->0) = -192.13199765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1421745E-01 (-0.3548617E-04)
number of electron 87.0000034 magnetization 1.0067936
augmentation part 3.5255258 magnetization 0.1119699
Broyden mixing:
rms(total) = 0.17589E-02 rms(broyden)= 0.17475E-02
rms(prec ) = 0.22513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
7.0242 3.7686 2.3048 2.3048 1.4715 1.0473 1.0473 0.6638 0.6638 0.9526
0.9526 0.7790 0.7790 0.6750 0.6259 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.75330106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96238342
PAW double counting = 7373.57107633 -7353.34565375
entropy T*S EENTRO = 0.03550929
eigenvalues EBANDS = -1028.51302472
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13437345 eV
energy without entropy = -192.16988275 energy(sigma->0) = -192.14620988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3041627E-02 (-0.7077513E-05)
number of electron 87.0000034 magnetization 1.0021460
augmentation part 3.5255645 magnetization 0.1080015
Broyden mixing:
rms(total) = 0.12159E-02 rms(broyden)= 0.12129E-02
rms(prec ) = 0.16474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
7.0651 3.8801 2.3717 2.3717 1.5896 1.3405 0.9900 0.9900 1.0387 0.6643
0.6643 0.8514 0.8514 0.7461 0.6691 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.68150570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95676119
PAW double counting = 7373.03061083 -7352.80493535
entropy T*S EENTRO = 0.03551968
eigenvalues EBANDS = -1028.58250276
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13741508 eV
energy without entropy = -192.17293476 energy(sigma->0) = -192.14925497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1656518E-02 (-0.7093294E-05)
number of electron 87.0000034 magnetization 1.0004983
augmentation part 3.5257177 magnetization 0.1070648
Broyden mixing:
rms(total) = 0.60283E-03 rms(broyden)= 0.59969E-03
rms(prec ) = 0.97855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
7.0939 3.9827 2.4643 2.4643 1.7692 1.4681 1.0208 1.0208 1.0587 0.6641
0.6641 0.8438 0.8438 0.8508 0.7158 0.6606 0.6215 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.60344356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95237400
PAW double counting = 7372.30549736 -7352.07982156
entropy T*S EENTRO = 0.03553241
eigenvalues EBANDS = -1028.65784727
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13907160 eV
energy without entropy = -192.17460401 energy(sigma->0) = -192.15091573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3844437E-03 (-0.2791797E-05)
number of electron 87.0000034 magnetization 1.0003379
augmentation part 3.5257745 magnetization 0.1073011
Broyden mixing:
rms(total) = 0.42833E-03 rms(broyden)= 0.42695E-03
rms(prec ) = 0.70929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
7.1093 4.0815 2.6834 2.3220 1.9541 1.5933 1.0351 1.0351 1.1937 0.6641
0.6641 0.9162 0.9162 0.9148 0.7237 0.6849 0.6849 0.6159 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.56012380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95059684
PAW double counting = 7371.87194496 -7351.64634740
entropy T*S EENTRO = 0.03553374
eigenvalues EBANDS = -1028.69969742
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13945604 eV
energy without entropy = -192.17498978 energy(sigma->0) = -192.15130062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3474226E-03 (-0.1789841E-05)
number of electron 87.0000034 magnetization 1.0005905
augmentation part 3.5257792 magnetization 0.1079485
Broyden mixing:
rms(total) = 0.28433E-03 rms(broyden)= 0.28308E-03
rms(prec ) = 0.46326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
7.1255 4.2058 3.1613 2.3037 2.3037 1.4169 1.4169 1.0323 1.0323 0.6642
0.6642 0.9812 0.9812 0.8624 0.8242 0.8242 0.6912 0.6202 0.6202 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.52771022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94930860
PAW double counting = 7371.56247548 -7351.33703458
entropy T*S EENTRO = 0.03553245
eigenvalues EBANDS = -1028.73101222
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13980346 eV
energy without entropy = -192.17533591 energy(sigma->0) = -192.15164761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4182997E-03 (-0.1199615E-05)
number of electron 87.0000034 magnetization 1.0007633
augmentation part 3.5257712 magnetization 0.1085000
Broyden mixing:
rms(total) = 0.19810E-03 rms(broyden)= 0.19686E-03
rms(prec ) = 0.29582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
7.1397 4.3869 3.5389 2.3868 2.3868 1.5835 1.5835 1.0260 1.0260 0.6641
0.6641 1.0220 0.9984 0.9984 0.8595 0.8595 0.7191 0.6674 0.6200 0.6200
0.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.50903765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94828633
PAW double counting = 7371.48699388 -7351.26163617
entropy T*S EENTRO = 0.03553283
eigenvalues EBANDS = -1028.74899802
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14022176 eV
energy without entropy = -192.17575460 energy(sigma->0) = -192.15206604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3087006E-03 (-0.4558435E-06)
number of electron 87.0000034 magnetization 1.0009428
augmentation part 3.5257670 magnetization 0.1089838
Broyden mixing:
rms(total) = 0.11210E-03 rms(broyden)= 0.11047E-03
rms(prec ) = 0.16893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
7.1791 5.3085 3.9768 2.5246 2.5246 1.8376 1.8376 1.0267 1.0267 1.1459
1.1459 0.6641 0.6641 0.8863 0.8863 0.9281 0.7831 0.7323 0.6779 0.6203
0.6203 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.50131155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94738290
PAW double counting = 7371.60222497 -7351.37683844
entropy T*S EENTRO = 0.03553376
eigenvalues EBANDS = -1028.75615912
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14053046 eV
energy without entropy = -192.17606422 energy(sigma->0) = -192.15237505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1294710E-03 (-0.2422525E-06)
number of electron 87.0000034 magnetization 1.0009906
augmentation part 3.5257622 magnetization 0.1092139
Broyden mixing:
rms(total) = 0.78819E-04 rms(broyden)= 0.77614E-04
rms(prec ) = 0.11106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
7.2678 6.1653 4.0404 2.5643 2.5643 1.8722 1.8722 1.0307 1.0307 1.1941
1.1941 0.6641 0.6641 0.9301 0.9301 0.8399 0.8399 0.7740 0.6900 0.6389
0.6389 0.6168 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.50161630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94696678
PAW double counting = 7371.71674993 -7351.49134832
entropy T*S EENTRO = 0.03553380
eigenvalues EBANDS = -1028.75558286
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14065993 eV
energy without entropy = -192.17619374 energy(sigma->0) = -192.15250454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1590061E-04 (-0.6344814E-07)
number of electron 87.0000034 magnetization 1.0009653
augmentation part 3.5257621 magnetization 0.1092447
Broyden mixing:
rms(total) = 0.55985E-04 rms(broyden)= 0.55532E-04
rms(prec ) = 0.82935E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
7.4777 6.6605 4.0692 2.5497 2.5497 1.8733 1.8733 1.3967 1.3967 1.0273
1.0273 0.6641 0.6641 1.0394 1.0394 0.8499 0.8499 0.8781 0.7127 0.7127
0.6672 0.6193 0.6193 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.50522269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94694408
PAW double counting = 7371.72322135 -7351.49783251
entropy T*S EENTRO = 0.03553394
eigenvalues EBANDS = -1028.75195703
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14067583 eV
energy without entropy = -192.17620977 energy(sigma->0) = -192.15252048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1183320E-04 (-0.4424754E-07)
number of electron 87.0000034 magnetization 1.0009550
augmentation part 3.5257675 magnetization 0.1093016
Broyden mixing:
rms(total) = 0.36805E-04 rms(broyden)= 0.36080E-04
rms(prec ) = 0.52237E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
7.6367 6.8133 4.1559 2.5755 2.4392 2.4392 1.7898 1.7898 1.0268 1.0268
1.1408 1.1408 0.6641 0.6641 0.9893 0.9893 0.8885 0.8885 0.7566 0.7566
0.6871 0.6284 0.6284 0.6179 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.51220027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94692650
PAW double counting = 7371.70264072 -7351.47725787
entropy T*S EENTRO = 0.03553471
eigenvalues EBANDS = -1028.74496849
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14068767 eV
energy without entropy = -192.17622238 energy(sigma->0) = -192.15253257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3506424E-05 (-0.1632175E-07)
number of electron 87.0000034 magnetization 1.0009550
augmentation part 3.5257675 magnetization 0.1093016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5621.48039522
-Hartree energ DENC = -8590.51602913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94696334
PAW double counting = 7371.70326100 -7351.47787440
entropy T*S EENTRO = 0.03553511
eigenvalues EBANDS = -1028.74118412
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14069117 eV
energy without entropy = -192.17622628 energy(sigma->0) = -192.15253621
--------------------------------------------------------------------------------------------------------
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 -73.4130 2 -43.4096 3 -43.3728 4 -41.5499 5 -41.6457
6 -41.5578 7 -41.5416 8 -41.5742 9 -41.5480 10 -41.3054
11 -41.3027 12 -41.1594 13 -41.3410 14 -41.3323 15 -41.1556
16 -41.5781 17 -41.5165 18 -41.4750 19 -41.3678 20 -41.3855
21 -41.3559 22 -41.5039 23 -41.4663 24 -57.4786 25 -59.2933
26 -59.2656 27 -58.9849 28 -58.9798 29 -57.7068 30 -57.5689
31 -93.0309 32 -93.1560 33 -79.8600 34 -79.7872 35 -79.7635
36 -79.6427
E-fermi : -5.6642 XC(G=0): -0.9564 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7740 1.00000
2 -24.6488 1.00000
3 -24.3570 1.00000
4 -24.1498 1.00000
5 -20.9948 1.00000
6 -17.3250 1.00000
7 -16.8243 1.00000
8 -16.5506 1.00000
9 -16.2682 1.00000
10 -16.2309 1.00000
11 -16.0330 1.00000
12 -15.8834 1.00000
13 -12.4867 1.00000
14 -12.1048 1.00000
15 -11.3929 1.00000
16 -11.3113 1.00000
17 -11.1520 1.00000
18 -10.6294 1.00000
19 -10.5937 1.00000
20 -10.4424 1.00000
21 -10.3876 1.00000
22 -10.2805 1.00000
23 -10.1500 1.00000
24 -10.0343 1.00000
25 -9.8460 1.00000
26 -9.8153 1.00000
27 -9.3747 1.00000
28 -9.2453 1.00000
29 -9.0557 1.00000
30 -8.9553 1.00000
31 -8.8169 1.00000
32 -8.4790 1.00000
33 -7.5619 1.00000
34 -7.5414 1.00000
35 -7.3527 1.00000
36 -7.2594 1.00000
37 -7.0802 1.00000
38 -6.9153 1.00000
39 -6.6978 1.00000
40 -6.2142 1.00035
41 -6.1132 1.00335
42 -6.0374 1.01202
43 -5.9040 1.03535
44 -5.7985 0.94940
45 -0.6357 -0.00000
46 -0.3667 -0.00000
47 -0.0983 0.00000
48 0.1384 0.00000
49 0.3083 0.00000
50 0.4159 0.00000
51 0.4905 0.00000
52 0.5399 0.00000
53 0.5841 0.00000
54 0.6305 0.00000
55 0.6935 0.00000
56 0.7743 0.00000
57 0.8510 0.00000
58 0.8848 0.00000
59 0.8963 0.00000
60 0.9813 0.00000
61 1.0368 0.00000
62 1.0605 0.00000
63 1.1673 0.00000
64 1.1842 0.00000
65 1.2137 0.00000
66 1.2422 0.00000
67 1.3442 0.00000
68 1.3789 0.00000
69 1.4414 0.00000
70 1.4666 0.00000
71 1.5275 0.00000
72 1.5791 0.00000
73 1.5941 0.00000
74 1.5981 0.00000
75 1.6364 0.00000
76 1.7030 0.00000
77 1.7446 0.00000
78 1.7823 0.00000
79 1.8281 0.00000
80 1.8643 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7740 1.00000
2 -24.6485 1.00000
3 -24.3569 1.00000
4 -24.1494 1.00000
5 -19.7636 1.00000
6 -17.3249 1.00000
7 -16.8243 1.00000
8 -16.5506 1.00000
9 -16.2682 1.00000
10 -16.2309 1.00000
11 -16.0329 1.00000
12 -15.8833 1.00000
13 -12.4867 1.00000
14 -12.1047 1.00000
15 -11.3929 1.00000
16 -11.1519 1.00000
17 -10.9592 1.00000
18 -10.6294 1.00000
19 -10.5937 1.00000
20 -10.4422 1.00000
21 -10.3875 1.00000
22 -10.2805 1.00000
23 -10.1499 1.00000
24 -10.0342 1.00000
25 -9.8458 1.00000
26 -9.8152 1.00000
27 -9.3747 1.00000
28 -9.2453 1.00000
29 -9.0557 1.00000
30 -8.9552 1.00000
31 -8.8169 1.00000
32 -8.4789 1.00000
33 -7.5564 1.00000
34 -7.3536 1.00000
35 -7.0804 1.00000
36 -6.9793 1.00000
37 -6.9152 1.00000
38 -6.6978 1.00000
39 -6.2140 1.00035
40 -6.1129 1.00337
41 -6.0370 1.01210
42 -5.9035 1.03533
43 -5.7979 0.94835
44 -4.1865 -0.00000
45 -0.5416 -0.00000
46 -0.3014 0.00000
47 -0.0943 0.00000
48 0.1420 0.00000
49 0.3118 0.00000
50 0.4363 0.00000
51 0.5296 0.00000
52 0.5681 0.00000
53 0.6054 0.00000
54 0.6597 0.00000
55 0.7431 0.00000
56 0.8158 0.00000
57 0.8686 0.00000
58 0.9133 0.00000
59 0.9326 0.00000
60 0.9956 0.00000
61 1.0692 0.00000
62 1.0968 0.00000
63 1.1913 0.00000
64 1.2056 0.00000
65 1.2359 0.00000
66 1.2743 0.00000
67 1.3726 0.00000
68 1.4367 0.00000
69 1.4737 0.00000
70 1.5245 0.00000
71 1.5712 0.00000
72 1.6107 0.00000
73 1.6437 0.00000
74 1.6464 0.00000
75 1.6996 0.00000
76 1.7453 0.00000
77 1.7873 0.00000
78 1.7933 0.00000
79 1.8461 0.00000
80 1.8962 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
14.069 16.898 -0.001 -0.001 -0.004 -0.005 -0.005 -0.020
16.898 20.297 -0.002 -0.001 -0.006 -0.006 -0.006 -0.025
-0.001 -0.002 -7.482 0.027 0.040 -10.403 0.043 0.064
-0.001 -0.001 0.027 -7.345 0.003 0.043 -10.184 0.004
-0.004 -0.006 0.040 0.003 -7.312 0.064 0.004 -10.133
-0.005 -0.006 -10.403 0.043 0.064 -13.819 0.068 0.101
-0.005 -0.006 0.043 -10.184 0.004 0.068 -13.472 0.005
-0.020 -0.025 0.064 0.004 -10.133 0.101 0.005 -13.393
pseudopotential strength for first ion, spin component: 2
13.703 16.450 -0.002 -0.002 -0.007 -0.006 -0.005 -0.023
16.450 19.750 -0.002 -0.002 -0.009 -0.007 -0.006 -0.028
-0.002 -0.002 -7.022 -0.040 -0.043 -9.670 -0.065 -0.070
-0.002 -0.002 -0.040 -7.253 0.016 -0.065 -10.041 0.025
-0.007 -0.009 -0.043 0.016 -7.218 -0.070 0.025 -9.987
-0.006 -0.007 -9.670 -0.065 -0.070 -12.660 -0.103 -0.113
-0.005 -0.006 -0.065 -10.041 0.025 -0.103 -13.249 0.040
-0.023 -0.028 -0.070 0.025 -9.987 -0.113 0.040 -13.165
total augmentation occupancy for first ion, spin component: 1
5.962 -2.472 0.316 0.274 1.226 -0.083 -0.072 -0.322
-2.472 1.224 -0.282 -0.243 -1.095 0.053 0.045 0.204
0.316 -0.282 1.088 0.215 0.247 -0.040 -0.063 -0.055
0.274 -0.243 0.215 2.300 -0.068 -0.063 -0.424 0.041
1.226 -1.095 0.247 -0.068 2.182 -0.055 0.041 -0.303
-0.083 0.053 -0.040 -0.063 -0.055 0.004 0.012 0.009
-0.072 0.045 -0.063 -0.424 0.041 0.012 0.079 -0.010
-0.322 0.204 -0.055 0.041 -0.303 0.009 -0.010 0.048
total augmentation occupancy for first ion, spin component: 2
-0.286 0.192 0.003 0.003 0.015 0.004 0.003 0.014
0.192 -0.096 -0.002 -0.002 -0.009 -0.003 -0.002 -0.010
0.003 -0.002 0.924 -0.162 -0.201 -0.015 0.004 0.005
0.003 -0.002 -0.162 0.034 0.035 0.004 0.010 -0.002
0.015 -0.009 -0.201 0.035 0.047 0.005 -0.002 0.007
0.004 -0.003 -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 2934.36857 978.63249 1708.47651 -1107.86230 180.33734 216.19937
Hartree 3777.72956 2164.68609 2648.11718 -916.41477 141.90452 182.48690
E(xc) -340.92606 -342.01633 -340.84552 -0.33217 0.13142 0.03162
Local -7606.71472 -4059.62195 -5233.06836 2003.34810 -320.87507 -397.67012
n-local -128.42480 -128.93785 -131.86238 -4.17539 0.57780 1.76448
augment 16.96004 18.06453 17.49488 1.50404 -0.08882 -0.45128
Kinetic 1334.89207 1357.44128 1320.43222 23.90788 -2.03657 -2.42403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7668718 -5.4032521 -4.9069941 -0.0246057 -0.0493762 -0.0630633
in kB -2.0532336 -1.9237707 -1.7470833 -0.0087606 -0.0175799 -0.0224530
external PRESSURE = -1.9080292 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
-----------------------------------------------------------------------------------------------
-.122E+02 0.141E+02 -.771E+00 -.191E+02 -.222E+02 -.617E+01 0.312E+02 0.801E+01 0.682E+01 0.199E-03 -.119E-03 0.707E-04
-.312E+02 -.151E+02 -.615E+02 0.338E+02 0.168E+02 0.678E+02 -.258E+01 -.165E+01 -.617E+01 0.319E-04 -.197E-06 0.269E-04
-.546E+02 -.235E+01 0.418E+02 0.597E+02 0.270E+01 -.462E+02 -.517E+01 -.349E+00 0.442E+01 0.299E-04 -.683E-05 0.360E-05
0.845E+02 0.139E+02 0.270E+02 -.898E+02 -.156E+02 -.266E+02 0.529E+01 0.165E+01 -.368E+00 -.762E-04 -.110E-04 -.277E-05
0.231E+02 -.758E+02 0.298E+02 -.229E+02 0.813E+02 -.292E+02 -.197E+00 -.549E+01 -.606E+00 -.430E-04 0.295E-04 -.202E-04
0.296E+01 0.504E+01 0.871E+02 -.111E+01 -.623E+01 -.923E+02 -.184E+01 0.119E+01 0.519E+01 -.282E-04 -.261E-06 -.317E-04
0.614E+02 0.509E+01 -.639E+02 -.643E+02 -.639E+01 0.685E+02 0.291E+01 0.130E+01 -.466E+01 -.617E-04 -.159E-04 0.286E-04
0.245E+02 -.772E+02 -.185E+02 -.234E+02 0.826E+02 0.186E+02 -.117E+01 -.539E+01 -.195E+00 -.392E-04 0.244E-04 0.890E-05
0.756E+02 0.253E+00 0.359E+02 -.789E+02 -.122E+01 -.403E+02 0.326E+01 0.967E+00 0.435E+01 -.683E-04 -.173E-04 -.308E-04
-.281E+02 -.576E+01 0.875E+02 0.301E+02 0.741E+01 -.925E+02 -.193E+01 -.164E+01 0.501E+01 0.849E-05 -.158E-04 -.379E-04
-.213E+02 0.803E+02 0.282E+02 0.230E+02 -.854E+02 -.273E+02 -.172E+01 0.517E+01 -.887E+00 -.409E-05 -.235E-04 -.646E-04
0.505E+02 0.264E+02 0.442E+02 -.561E+02 -.264E+02 -.444E+02 0.561E+01 -.405E-01 0.158E+00 -.167E-04 -.251E-04 -.452E-04
-.365E+02 0.775E+02 -.226E+02 0.375E+02 -.830E+02 0.244E+02 -.980E+00 0.538E+01 -.170E+01 0.617E-04 0.367E-05 0.769E-05
-.522E+02 0.196E+02 0.603E+02 0.535E+02 -.192E+02 -.660E+02 -.125E+01 -.372E+00 0.552E+01 0.766E-04 -.119E-04 -.135E-04
-.689E+02 -.189E+02 -.368E+02 0.721E+02 0.219E+02 0.393E+02 -.339E+01 -.326E+01 -.265E+01 0.727E-04 -.316E-05 0.146E-04
0.403E+02 -.739E+02 0.147E+02 -.442E+02 0.773E+02 -.162E+02 0.392E+01 -.333E+01 0.149E+01 -.556E-04 0.145E-04 -.131E-04
-.169E+02 -.531E+02 -.616E+02 0.186E+02 0.547E+02 0.665E+02 -.159E+01 -.159E+01 -.488E+01 -.973E-05 0.100E-04 0.499E-04
-.434E+02 -.508E+02 0.379E+02 0.475E+02 0.516E+02 -.414E+02 -.411E+01 -.792E+00 0.341E+01 0.891E-05 0.133E-04 -.329E-04
-.104E+02 -.769E+02 0.613E+01 0.875E+01 0.817E+02 -.816E+01 0.166E+01 -.475E+01 0.200E+01 0.336E-04 0.166E-04 0.216E-04
-.121E+02 -.225E+02 -.792E+02 0.113E+02 0.226E+02 0.845E+02 0.783E+00 -.102E+00 -.530E+01 0.316E-04 0.319E-04 0.364E-04
-.794E+02 -.252E+02 -.583E+01 0.847E+02 0.250E+02 0.502E+01 -.531E+01 0.226E+00 0.801E+00 0.534E-04 0.354E-04 0.217E-04
0.710E+01 0.152E+02 -.870E+02 -.733E+01 -.152E+02 0.922E+02 0.238E+00 0.139E-01 -.525E+01 -.403E-04 0.497E-05 0.248E-05
0.301E+02 0.820E+02 -.366E+01 -.316E+02 -.868E+02 0.229E+01 0.162E+01 0.481E+01 0.139E+01 -.486E-04 0.197E-04 0.135E-04
0.290E+02 0.755E+02 -.103E+03 -.278E+02 -.731E+02 0.101E+03 -.127E+01 -.240E+01 0.219E+01 -.228E-03 0.369E-04 0.583E-04
0.152E+03 -.676E+02 0.198E+03 -.155E+03 0.703E+02 -.202E+03 0.355E+01 -.273E+01 0.440E+01 -.222E-03 0.278E-04 -.770E-04
0.221E+03 -.897E+02 -.716E+02 -.226E+03 0.930E+02 0.720E+02 0.520E+01 -.331E+01 -.412E+00 -.588E-04 -.121E-03 -.172E-04
-.458E+01 0.120E+03 0.218E+03 0.193E+01 -.124E+03 -.222E+03 0.258E+01 0.387E+01 0.461E+01 -.789E-04 -.175E-03 -.344E-03
-.211E+03 0.113E+03 -.146E+02 0.217E+03 -.114E+03 0.138E+02 -.609E+01 0.172E+01 0.974E+00 0.357E-03 -.753E-04 0.148E-04
-.104E+02 -.178E+03 -.181E+02 0.977E+01 0.175E+03 0.180E+02 0.621E+00 0.303E+01 0.349E-01 -.103E-03 -.161E-04 0.170E-04
-.106E+03 -.122E+03 -.860E+02 0.105E+03 0.120E+03 0.846E+02 0.148E+01 0.212E+01 0.152E+01 0.126E-03 0.148E-03 0.123E-03
-.248E+02 -.336E+02 -.747E+02 0.247E+02 0.350E+02 0.758E+02 0.140E+00 -.158E+01 -.104E+01 -.484E-04 0.135E-03 0.138E-03
-.187E+01 -.328E+02 -.476E+02 0.355E+01 0.347E+02 0.481E+02 -.176E+01 -.192E+01 -.474E+00 -.228E-03 -.653E-04 0.106E-03
0.655E+02 0.136E+03 0.146E+03 -.498E+02 -.166E+03 -.149E+03 -.158E+02 0.294E+02 0.349E+01 -.239E-03 0.195E-04 0.600E-04
0.123E+03 0.113E+03 -.202E+03 -.116E+03 -.140E+03 0.222E+03 -.773E+01 0.268E+02 -.192E+02 -.147E-03 -.209E-04 0.965E-05
-.170E+03 -.133E+03 0.164E+03 0.186E+03 0.162E+03 -.169E+03 -.169E+02 -.291E+02 0.487E+01 0.164E-04 0.250E-04 -.388E-03
-.782E+01 0.211E+03 -.159E+03 -.156E+02 -.231E+03 0.175E+03 0.235E+02 0.195E+02 -.162E+02 0.365E-03 -.162E-03 0.122E-03
-----------------------------------------------------------------------------------------------
-.128E+02 -.453E+02 0.741E+01 -.124E-13 0.284E-13 0.142E-12 0.128E+02 0.453E+02 -.742E+01 -.374E-03 -.290E-03 -.165E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.84500 6.41735 8.87485 -0.090337 -0.038518 -0.128090
15.26453 6.66987 9.78738 0.067718 0.034734 0.125825
15.65515 6.47999 8.22698 0.007562 0.000460 0.000449
2.95610 7.77371 5.48837 -0.015989 -0.002121 -0.000181
4.04932 9.19288 5.54568 0.004691 0.013419 -0.004652
4.36712 7.86622 4.39630 0.002492 -0.005769 -0.027821
2.14026 8.27544 9.85839 -0.017134 0.001824 0.012533
2.94930 9.60389 8.98202 -0.003872 0.004239 -0.001626
2.06291 8.33535 8.07497 -0.006300 0.000170 -0.002465
8.33614 6.50180 4.41638 0.000278 0.002053 0.028447
8.30378 5.14634 5.58327 -0.004532 0.024223 0.012902
6.85124 6.18105 5.36823 0.038966 0.007634 0.010307
10.54387 4.13506 8.59712 0.026129 -0.120441 0.086426
10.59282 5.23678 7.20191 0.079642 0.008220 -0.221856
11.04648 5.84643 8.82157 -0.252354 -0.218986 -0.121120
4.88141 10.37951 7.57076 -0.013051 0.007472 -0.005387
6.02031 10.02544 8.88070 0.009272 0.010557 0.011011
6.53434 9.86279 7.18391 0.006512 0.005146 -0.005806
8.76166 9.31144 8.38505 -0.035859 -0.014390 -0.033145
8.93887 8.36497 9.88108 0.002764 -0.008620 -0.014386
10.19461 8.29623 8.62755 -0.000270 0.006583 -0.009635
6.42218 6.71057 9.62338 0.013434 0.000547 -0.058135
6.12088 5.69081 8.21692 0.042278 0.053253 0.010305
6.46253 6.69919 8.51808 -0.114841 -0.030283 0.061001
4.00726 8.09818 5.40963 0.024618 -0.013840 0.037832
2.70792 8.52653 8.95054 0.044400 -0.015802 -0.006862
7.95589 6.17866 5.39777 -0.075232 -0.100305 -0.103682
10.35869 5.16314 8.27015 -0.019039 0.352507 0.225744
5.69580 9.70689 7.87875 0.011317 -0.026569 -0.002971
9.10764 8.35168 8.79282 0.088996 0.079961 0.085173
8.25649 6.88457 8.02046 0.035741 -0.193781 -0.021290
5.17826 7.90240 7.89783 -0.080119 -0.034714 -0.007535
4.81961 7.40322 6.34834 0.026449 0.007160 0.070466
3.87668 7.71725 8.92350 0.096931 -0.002738 -0.046548
8.44095 7.08504 6.38151 0.051584 0.123640 0.053976
8.97913 5.46426 8.51649 0.047153 0.083074 -0.009201
-----------------------------------------------------------------------------------
total drift: -0.024280 0.014798 -0.003941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1406911744 eV
energy without entropy= -192.1762262797 energy(sigma->0) = -192.15253621
--------------------------------------------------------------------------------------------------------