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 21:20:49
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 0.660 0.469 0.594- 3 1.02 2 1.05 15 1.11
2 0.683 0.460 0.656- 1 1.05
3 0.696 0.452 0.550- 1 1.02
4 0.153 0.516 0.368- 25 1.10
5 0.210 0.609 0.367- 25 1.10
6 0.223 0.517 0.293- 25 1.10
7 0.113 0.547 0.658- 26 1.10
8 0.152 0.636 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.422 0.428 0.295- 27 1.10
11 0.421 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.535 0.273 0.575- 28 1.09
14 0.536 0.353 0.478- 28 1.09
15 0.615 0.424 0.588- 1 1.11
16 0.249 0.688 0.504- 29 1.10
17 0.307 0.665 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.618 0.559- 30 1.10
20 0.453 0.555 0.659- 30 1.10
21 0.516 0.551 0.575- 30 1.10
22 0.327 0.444 0.641- 24 1.10
23 0.312 0.376 0.547- 24 1.10
24 0.329 0.443 0.568- 22 1.10 23 1.10 32 1.87 31 1.87
25 0.206 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.403 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.520 0.337 0.546- 13 1.09 14 1.09 36 1.36
29 0.290 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.555 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.419 0.458 0.534- 35 1.65 36 1.69 30 1.86 24 1.87
32 0.265 0.524 0.526- 34 1.66 33 1.66 24 1.87 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.66
34 0.200 0.511 0.596- 26 1.42 32 1.66
35 0.429 0.468 0.425- 27 1.43 31 1.65
36 0.458 0.365 0.571- 28 1.36 31 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.659550850 0.468944170 0.593913620
0.683384110 0.460261780 0.655900400
0.696058090 0.452353630 0.549552770
0.153166510 0.516468690 0.367818940
0.210270650 0.608593780 0.366739910
0.222677610 0.516683620 0.293025750
0.112727990 0.546877970 0.657529210
0.151797470 0.635597230 0.597688130
0.108698900 0.548974650 0.538658590
0.421563030 0.428230330 0.294643200
0.421235270 0.338258330 0.372763550
0.348199930 0.407034590 0.359860830
0.534513170 0.273350600 0.574797810
0.536488370 0.353308600 0.478159510
0.615367770 0.424090490 0.588033560
0.249247710 0.688354560 0.504446900
0.307288240 0.665489380 0.590744300
0.331715670 0.654290980 0.477123070
0.443223160 0.618427810 0.558614690
0.452972820 0.555241640 0.658525220
0.515717370 0.550999260 0.574621820
0.326957900 0.444043220 0.641297910
0.312232040 0.376447600 0.547245720
0.329309200 0.443402440 0.567770590
0.206179960 0.535458360 0.360452860
0.140858240 0.563423720 0.596716110
0.403313020 0.406739360 0.360388030
0.520172900 0.337421630 0.545875620
0.290377570 0.643827320 0.524371680
0.461428410 0.555021970 0.586014540
0.418888140 0.457868940 0.534424280
0.264657660 0.523514980 0.526496240
0.246698590 0.489679400 0.423600060
0.200221790 0.511102970 0.595531540
0.428852050 0.467640980 0.425368960
0.458243870 0.364901930 0.571193720
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)
0.65955085 0.46894417 0.59391362
0.68338411 0.46026178 0.65590040
0.69605809 0.45235363 0.54955277
0.15316651 0.51646869 0.36781894
0.21027065 0.60859378 0.36673991
0.22267761 0.51668362 0.29302575
0.11272799 0.54687797 0.65752921
0.15179747 0.63559723 0.59768813
0.10869890 0.54897465 0.53865859
0.42156303 0.42823033 0.29464320
0.42123527 0.33825833 0.37276355
0.34819993 0.40703459 0.35986083
0.53451317 0.27335060 0.57479781
0.53648837 0.35330860 0.47815951
0.61536777 0.42409049 0.58803356
0.24924771 0.68835456 0.50444690
0.30728824 0.66548938 0.59074430
0.33171567 0.65429098 0.47712307
0.44322316 0.61842781 0.55861469
0.45297282 0.55524164 0.65852522
0.51571737 0.55099926 0.57462182
0.32695790 0.44404322 0.64129791
0.31223204 0.37644760 0.54724572
0.32930920 0.44340244 0.56777059
0.20617996 0.53545836 0.36045286
0.14085824 0.56342372 0.59671611
0.40331302 0.40673936 0.36038803
0.52017290 0.33742163 0.54587562
0.29037757 0.64382732 0.52437168
0.46142841 0.55502197 0.58601454
0.41888814 0.45786894 0.53442428
0.26465766 0.52351498 0.52649624
0.24669859 0.48967940 0.42360006
0.20022179 0.51110297 0.59553154
0.42885205 0.46764098 0.42536896
0.45824387 0.36490193 0.57119372
position of ions in cartesian coordinates (Angst):
13.19101700 7.03416255 8.90870430
13.66768220 6.90392670 9.83850600
13.92116180 6.78530445 8.24329155
3.06333020 7.74703035 5.51728410
4.20541300 9.12890670 5.50109865
4.45355220 7.75025430 4.39538625
2.25455980 8.20316955 9.86293815
3.03594940 9.53395845 8.96532195
2.17397800 8.23461975 8.07987885
8.43126060 6.42345495 4.41964800
8.42470540 5.07387495 5.59145325
6.96399860 6.10551885 5.39791245
10.69026340 4.10025900 8.62196715
10.72976740 5.29962900 7.17239265
12.30735540 6.36135735 8.82050340
4.98495420 10.32531840 7.56670350
6.14576480 9.98234070 8.86116450
6.63431340 9.81436470 7.15684605
8.86446320 9.27641715 8.37922035
9.05945640 8.32862460 9.87787830
10.31434740 8.26498890 8.61932730
6.53915800 6.66064830 9.61946865
6.24464080 5.64671400 8.20868580
6.58618400 6.65103660 8.51655885
4.12359920 8.03187540 5.40679290
2.81716480 8.45135580 8.95074165
8.06626040 6.10109040 5.40582045
10.40345800 5.06132445 8.18813430
5.80755140 9.65740980 7.86557520
9.22856820 8.32532955 8.79021810
8.37776280 6.86803410 8.01636420
5.29315320 7.85272470 7.89744360
4.93397180 7.34519100 6.35400090
4.00443580 7.66654455 8.93297310
8.57704100 7.01461470 6.38053440
9.16487740 5.47352895 8.56790580
--------------------------------------------------------------------------------------------------------
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 2533
Maximum index for augmentation-charges 2255 (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) : 0.6909702E+03 (-0.2069307E+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 = 5815.13564623
-Hartree energ DENC = -8377.24053966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32609241
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.04648511
eigenvalues EBANDS = -544.45612535
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 690.97016133 eV
energy without entropy = 690.92367622 energy(sigma->0) = 690.95466630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5879650E+03 (-0.5330385E+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 = 5815.13564623
-Hartree energ DENC = -8377.24053966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32609241
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03381451
eigenvalues EBANDS = -1132.34084600
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.00514107 eV
energy without entropy = 103.03895558 energy(sigma->0) = 103.01641257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2509248E+03 (-0.2448329E+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 = 5815.13564623
-Hartree energ DENC = -8377.24053966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32609241
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1383.30525997
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.91966049 eV
energy without entropy = -147.92545840 energy(sigma->0) = -147.92159313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2283898E+02 (-0.2269931E+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 = 5815.13564623
-Hartree energ DENC = -8377.24053966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32609241
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1406.14424173
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.75864225 eV
energy without entropy = -170.76444015 energy(sigma->0) = -170.76057488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5140466E+00 (-0.5128306E+00)
number of electron 87.0000051 magnetization 30.9695110
augmentation part 4.3160994 magnetization 30.0773202
Broyden mixing:
rms(total) = 0.41882E+01 rms(broyden)= 0.41863E+01
rms(prec ) = 0.43653E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8377.24053966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32609241
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1406.65828830
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.27268882 eV
energy without entropy = -171.27848672 energy(sigma->0) = -171.27462145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1016248E+03 (-0.2465513E+02)
number of electron 87.0000055 magnetization 26.4658477
augmentation part 3.9058450 magnetization 25.1083996
Broyden mixing:
rms(total) = 0.20134E+01 rms(broyden)= 0.20124E+01
rms(prec ) = 0.20963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8580.32025553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34247087
PAW double counting = 4250.24021818 -4229.84561984
entropy T*S EENTRO = 0.00630561
eigenvalues EBANDS = -1197.63487663
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.64786931 eV
energy without entropy = -69.65417492 energy(sigma->0) = -69.64997118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5052241E+02 (-0.3974554E+01)
number of electron 87.0000054 magnetization 22.4928876
augmentation part 3.6230293 magnetization 21.2100132
Broyden mixing:
rms(total) = 0.12860E+01 rms(broyden)= 0.12857E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.0316 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8684.21424299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.12299310
PAW double counting = 5765.65172510 -5745.98728617
entropy T*S EENTRO = 0.00639038
eigenvalues EBANDS = -1107.31374992
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.17028247 eV
energy without entropy = -120.17667285 energy(sigma->0) = -120.17241260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1416426E+02 (-0.6188146E+00)
number of electron 87.0000053 magnetization 16.8219875
augmentation part 3.6077440 magnetization 15.6106796
Broyden mixing:
rms(total) = 0.82772E+00 rms(broyden)= 0.82765E+00
rms(prec ) = 0.85087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
1.7432 1.1262 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8721.67688632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.86815226
PAW double counting = 6662.05550620 -6642.29548282
entropy T*S EENTRO = 0.00579794
eigenvalues EBANDS = -1075.85551642
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.33454112 eV
energy without entropy = -134.34033907 energy(sigma->0) = -134.33647377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3074472E+02 (-0.1362124E+01)
number of electron 87.0000052 magnetization 13.8350647
augmentation part 3.6218955 magnetization 12.7304957
Broyden mixing:
rms(total) = 0.40531E+00 rms(broyden)= 0.40517E+00
rms(prec ) = 0.41480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.2012 1.2975 0.7568 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8758.18883312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.07474456
PAW double counting = 7519.59807415 -7499.67349072
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1048.45944022
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.07925942 eV
energy without entropy = -165.08505732 energy(sigma->0) = -165.08119205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1134022E+02 (-0.5313015E+00)
number of electron 87.0000051 magnetization 10.1855516
augmentation part 3.5886137 magnetization 9.1454045
Broyden mixing:
rms(total) = 0.31392E+00 rms(broyden)= 0.31381E+00
rms(prec ) = 0.32241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
1.9155 1.9155 0.8574 0.8574 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.35970577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.64221604
PAW double counting = 7666.26135702 -7646.30421397
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.22882168
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.41948241 eV
energy without entropy = -176.42528031 energy(sigma->0) = -176.42141504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7685809E+01 (-0.3893802E+00)
number of electron 87.0000051 magnetization 6.1914736
augmentation part 3.5680935 magnetization 5.2054012
Broyden mixing:
rms(total) = 0.20639E+00 rms(broyden)= 0.20630E+00
rms(prec ) = 0.21128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
2.6490 2.6490 1.1522 0.8830 0.7233 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.57286218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.70406037
PAW double counting = 7562.94019589 -7542.88473256
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.86163884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.10529138 eV
energy without entropy = -184.11108929 energy(sigma->0) = -184.10722402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4773991E+01 (-0.2491835E+00)
number of electron 87.0000051 magnetization 4.5012762
augmentation part 3.5629056 magnetization 3.5529308
Broyden mixing:
rms(total) = 0.12148E+00 rms(broyden)= 0.12142E+00
rms(prec ) = 0.12565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
3.5203 2.3356 1.3500 0.9030 0.9030 0.6252 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8772.27787325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.76280742
PAW double counting = 7484.56715258 -7464.42252138
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.07853404
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.87928272 eV
energy without entropy = -188.88508063 energy(sigma->0) = -188.88121536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1381123E+01 (-0.3485784E-01)
number of electron 87.0000051 magnetization 2.7453931
augmentation part 3.5581071 magnetization 1.8101920
Broyden mixing:
rms(total) = 0.77425E-01 rms(broyden)= 0.77396E-01
rms(prec ) = 0.80578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
4.6519 2.3110 1.2559 1.2559 0.8713 0.8713 0.6236 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8774.01782311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.58710867
PAW double counting = 7457.97844524 -7437.85207863
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.52574412
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.26040601 eV
energy without entropy = -190.26620391 energy(sigma->0) = -190.26233864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1042471E+01 (-0.1824209E-01)
number of electron 87.0000051 magnetization 2.1382693
augmentation part 3.5647144 magnetization 1.2139676
Broyden mixing:
rms(total) = 0.50632E-01 rms(broyden)= 0.50616E-01
rms(prec ) = 0.52999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
5.1449 2.0277 2.0277 1.1816 0.9603 0.9603 0.7361 0.6282 0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8772.26337397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.38155437
PAW double counting = 7399.85443532 -7379.72068553
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.12449287
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.30287674 eV
energy without entropy = -191.30867465 energy(sigma->0) = -191.30480938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3874941E+00 (-0.2612904E-02)
number of electron 87.0000051 magnetization 1.4760213
augmentation part 3.5595806 magnetization 0.5544594
Broyden mixing:
rms(total) = 0.31283E-01 rms(broyden)= 0.31276E-01
rms(prec ) = 0.33040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
5.6858 2.2473 2.2473 1.4385 1.1854 0.8388 0.8388 0.7610 0.6285 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8772.98065955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.04498604
PAW double counting = 7405.64541715 -7385.52708487
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.44271550
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.69037079 eV
energy without entropy = -191.69616870 energy(sigma->0) = -191.69230343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5259443E+00 (-0.2107926E-02)
number of electron 87.0000051 magnetization 1.2260683
augmentation part 3.5562831 magnetization 0.3049716
Broyden mixing:
rms(total) = 0.17298E-01 rms(broyden)= 0.17293E-01
rms(prec ) = 0.18427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
6.2032 2.5832 2.5832 1.3907 1.0991 1.0991 0.8478 0.8162 0.6233 0.6649
0.6649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8772.69484931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51227487
PAW double counting = 7406.77309280 -7386.65974583
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.71677359
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.21631512 eV
energy without entropy = -192.22211302 energy(sigma->0) = -192.21824775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2261420E+00 (-0.4005099E-03)
number of electron 87.0000051 magnetization 1.0900167
augmentation part 3.5571949 magnetization 0.1686413
Broyden mixing:
rms(total) = 0.10251E-01 rms(broyden)= 0.10249E-01
rms(prec ) = 0.11101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
6.4701 3.0887 2.2624 1.6002 1.2685 1.2685 0.8951 0.8951 0.8117 0.6863
0.6230 0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8772.19910338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26727464
PAW double counting = 7409.66983831 -7389.55328421
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.19686845
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.44245714 eV
energy without entropy = -192.44825505 energy(sigma->0) = -192.44438978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1390283E+00 (-0.2682802E-03)
number of electron 87.0000051 magnetization 1.0279952
augmentation part 3.5589294 magnetization 0.1064898
Broyden mixing:
rms(total) = 0.58911E-02 rms(broyden)= 0.58884E-02
rms(prec ) = 0.65593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
6.7205 3.5898 2.0824 2.0824 1.4463 1.0032 1.0032 0.8898 0.8898 0.7039
0.7039 0.6263 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.61643488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10414274
PAW double counting = 7412.95096024 -7392.82859514
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.76124431
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.58148540 eV
energy without entropy = -192.58728330 energy(sigma->0) = -192.58341803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.7448986E-01 (-0.8675067E-04)
number of electron 87.0000051 magnetization 1.0086992
augmentation part 3.5581841 magnetization 0.0870902
Broyden mixing:
rms(total) = 0.27374E-02 rms(broyden)= 0.27363E-02
rms(prec ) = 0.32802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
6.8455 3.8035 2.2753 2.2753 1.4077 1.0870 1.0870 0.8750 0.8750 0.9016
0.7969 0.6541 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.53392875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03403486
PAW double counting = 7417.17166300 -7397.04933094
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.84809938
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.65597526 eV
energy without entropy = -192.66177316 energy(sigma->0) = -192.65790789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1756509E-01 (-0.3259457E-04)
number of electron 87.0000051 magnetization 1.0028787
augmentation part 3.5576881 magnetization 0.0813087
Broyden mixing:
rms(total) = 0.15439E-02 rms(broyden)= 0.15426E-02
rms(prec ) = 0.20106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
6.9066 3.9597 2.3716 2.3716 1.4677 1.0211 1.0211 0.9110 0.9110 0.9630
0.9603 0.7308 0.6530 0.6188 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.42578227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01443923
PAW double counting = 7417.46752544 -7397.34488809
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.95452061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67354035 eV
energy without entropy = -192.67933826 energy(sigma->0) = -192.67547299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3664065E-02 (-0.7941450E-05)
number of electron 87.0000051 magnetization 0.9997489
augmentation part 3.5577162 magnetization 0.0782101
Broyden mixing:
rms(total) = 0.93675E-03 rms(broyden)= 0.93653E-03
rms(prec ) = 0.13346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
6.9324 4.0628 2.4311 2.4311 1.6559 1.3516 1.0314 1.0314 1.0685 0.8685
0.8685 0.7955 0.7078 0.6445 0.6198 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.35296080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00973045
PAW double counting = 7417.11220132 -7396.98968413
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.02617720
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67720442 eV
energy without entropy = -192.68300232 energy(sigma->0) = -192.67913705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1141284E-02 (-0.6805830E-05)
number of electron 87.0000051 magnetization 0.9989693
augmentation part 3.5578725 magnetization 0.0774372
Broyden mixing:
rms(total) = 0.58957E-03 rms(broyden)= 0.58910E-03
rms(prec ) = 0.88892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
6.9484 4.1539 2.4897 2.4897 1.9264 1.4774 1.0392 1.0392 0.9993 0.8867
0.8867 0.8907 0.7155 0.7155 0.6481 0.6152 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.27751126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00693041
PAW double counting = 7416.43892539 -7396.31664779
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.09972840
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67834570 eV
energy without entropy = -192.68414361 energy(sigma->0) = -192.68027834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1957885E-03 (-0.1327421E-05)
number of electron 87.0000051 magnetization 0.9990496
augmentation part 3.5578838 magnetization 0.0775018
Broyden mixing:
rms(total) = 0.45116E-03 rms(broyden)= 0.45108E-03
rms(prec ) = 0.67781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
6.9542 4.2175 2.3993 2.3993 2.3986 1.5262 0.9968 0.9968 1.1096 1.1096
0.8995 0.8995 0.7986 0.7986 0.6809 0.6190 0.6190 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.24029554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00594817
PAW double counting = 7416.10960173 -7395.98747715
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.13600464
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67854149 eV
energy without entropy = -192.68433940 energy(sigma->0) = -192.68047413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2828620E-03 (-0.1547816E-05)
number of electron 87.0000051 magnetization 0.9994316
augmentation part 3.5578422 magnetization 0.0778760
Broyden mixing:
rms(total) = 0.30980E-03 rms(broyden)= 0.30956E-03
rms(prec ) = 0.45802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
6.9536 4.2748 2.8281 2.3283 2.3283 1.5563 1.0286 1.0286 1.1996 0.9600
0.9600 0.8826 0.8826 0.8439 0.7408 0.6550 0.6393 0.6157 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.20889916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00527589
PAW double counting = 7416.00802471 -7395.88603302
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.16687872
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67882435 eV
energy without entropy = -192.68462226 energy(sigma->0) = -192.68075699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2614889E-03 (-0.5489860E-06)
number of electron 87.0000051 magnetization 0.9997018
augmentation part 3.5577984 magnetization 0.0781538
Broyden mixing:
rms(total) = 0.27665E-03 rms(broyden)= 0.27660E-03
rms(prec ) = 0.37128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
6.9549 4.3803 3.2106 2.4049 2.4049 1.5972 1.5972 1.1570 1.1570 0.9944
0.9944 0.9155 0.8637 0.8637 0.8289 0.7075 0.6636 0.6160 0.6160 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.19570295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00490172
PAW double counting = 7416.09988221 -7395.97795583
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.17989693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67908584 eV
energy without entropy = -192.68488375 energy(sigma->0) = -192.68101848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2795469E-03 (-0.7599076E-06)
number of electron 87.0000051 magnetization 0.9997977
augmentation part 3.5577879 magnetization 0.0782625
Broyden mixing:
rms(total) = 0.19097E-03 rms(broyden)= 0.19085E-03
rms(prec ) = 0.23811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
6.9594 4.6056 3.7281 2.4625 2.4625 1.8666 1.5672 1.0086 1.0086 1.0293
1.0293 1.0976 0.8982 0.8982 0.8228 0.7673 0.7096 0.6655 0.6170 0.6170
0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.17084055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00363131
PAW double counting = 7416.12056888 -7395.99862976
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.20378121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67936539 eV
energy without entropy = -192.68516329 energy(sigma->0) = -192.68129802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8321115E-04 (-0.2133011E-06)
number of electron 87.0000051 magnetization 1.0000013
augmentation part 3.5578329 magnetization 0.0784689
Broyden mixing:
rms(total) = 0.97166E-04 rms(broyden)= 0.97071E-04
rms(prec ) = 0.13598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
6.9547 5.3935 4.0267 2.5048 2.5048 1.8751 1.6874 1.2255 1.1367 1.1367
1.0296 1.0296 0.9622 0.8671 0.8671 0.8450 0.7580 0.6946 0.6445 0.6219
0.6219 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.15785015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00279343
PAW double counting = 7416.08138796 -7395.95934971
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.21611607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67944860 eV
energy without entropy = -192.68524650 energy(sigma->0) = -192.68138123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.4279571E-04 (-0.1156200E-06)
number of electron 87.0000051 magnetization 0.9999996
augmentation part 3.5578593 magnetization 0.0784679
Broyden mixing:
rms(total) = 0.96817E-04 rms(broyden)= 0.96740E-04
rms(prec ) = 0.11996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
6.9437 6.3955 4.1181 2.7329 2.2197 2.2197 1.7575 1.2165 1.2165 1.0204
1.0204 1.0580 1.0580 0.8697 0.8697 0.8947 0.7561 0.7561 0.6819 0.6090
0.6214 0.6214 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.15760198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00263004
PAW double counting = 7416.11319655 -7395.99115001
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.21625195
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67949140 eV
energy without entropy = -192.68528930 energy(sigma->0) = -192.68142403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.7191650E-05 (-0.3297194E-07)
number of electron 87.0000051 magnetization 0.9999996
augmentation part 3.5578593 magnetization 0.0784679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5815.13564623
-Hartree energ DENC = -8771.16281966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00277365
PAW double counting = 7416.15707002 -7396.03506689
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.21114164
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.67949859 eV
energy without entropy = -192.68529649 energy(sigma->0) = -192.68143122
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.1598 2 -42.2407 3 -42.5806 4 -41.6911 5 -41.7818
6 -41.6957 7 -41.6447 8 -41.6994 9 -41.6659 10 -41.5180
11 -41.5340 12 -41.3832 13 -41.6722 14 -41.7522 15 -41.6494
16 -41.7228 17 -41.6615 18 -41.6313 19 -41.4569 20 -41.4761
21 -41.2993 22 -41.7414 23 -41.7237 24 -57.7244 25 -59.4428
26 -59.3917 27 -59.1951 28 -59.1820 29 -57.8690 30 -57.6374
31 -93.4231 32 -93.3577 33 -80.0658 34 -79.9876 35 -80.0150
36 -80.6338
E-fermi : -3.6283 XC(G=0): -0.9517 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5940 1.00000
2 -24.9647 1.00000
3 -24.6498 1.00000
4 -24.5421 1.00000
5 -20.0173 1.00000
6 -17.5368 1.00000
7 -17.0020 1.00000
8 -16.7058 1.00000
9 -16.4197 1.00000
10 -16.3206 1.00000
11 -16.2391 1.00000
12 -15.8595 1.00000
13 -12.7393 1.00000
14 -12.4453 1.00000
15 -11.6376 1.00000
16 -11.5275 1.00000
17 -10.9756 1.00000
18 -10.7941 1.00000
19 -10.7502 1.00000
20 -10.5565 1.00000
21 -10.4840 1.00000
22 -10.4152 1.00000
23 -10.3850 1.00000
24 -10.2227 1.00000
25 -10.1909 1.00000
26 -10.0083 1.00000
27 -9.7807 1.00000
28 -9.4207 1.00000
29 -9.3421 1.00000
30 -9.1446 1.00000
31 -9.0387 1.00000
32 -8.9956 1.00000
33 -8.5694 1.00000
34 -7.7379 1.00000
35 -7.5194 1.00000
36 -7.3330 1.00000
37 -7.1082 1.00000
38 -6.8748 1.00000
39 -6.5600 1.00000
40 -6.2922 1.00000
41 -6.2648 1.00000
42 -6.0502 1.00000
43 -5.3730 1.00000
44 -3.7966 1.00000
45 -0.5430 -0.00000
46 -0.2691 -0.00000
47 -0.0599 -0.00000
48 0.0531 -0.00000
49 0.2367 -0.00000
50 0.3562 -0.00000
51 0.4844 -0.00000
52 0.5164 -0.00000
53 0.6015 -0.00000
54 0.6178 -0.00000
55 0.6997 -0.00000
56 0.7648 -0.00000
57 0.8119 -0.00000
58 0.8726 -0.00000
59 0.9518 -0.00000
60 0.9716 -0.00000
61 1.0314 -0.00000
62 1.0610 -0.00000
63 1.1043 -0.00000
64 1.1687 -0.00000
65 1.1865 -0.00000
66 1.1935 -0.00000
67 1.3330 -0.00000
68 1.3852 -0.00000
69 1.4482 -0.00000
70 1.4977 -0.00000
71 1.5293 -0.00000
72 1.5594 -0.00000
73 1.5906 -0.00000
74 1.6165 -0.00000
75 1.6366 -0.00000
76 1.7183 0.00000
77 1.7479 0.00000
78 1.7828 0.00000
79 1.8212 0.00000
80 1.8440 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3620 1.00000
2 -24.9645 1.00000
3 -24.6265 1.00000
4 -24.5419 1.00000
5 -19.9781 1.00000
6 -17.5188 1.00000
7 -16.9753 1.00000
8 -16.7048 1.00000
9 -16.4193 1.00000
10 -16.2936 1.00000
11 -16.2337 1.00000
12 -15.3806 1.00000
13 -12.6658 1.00000
14 -12.3783 1.00000
15 -11.5948 1.00000
16 -11.4808 1.00000
17 -10.8366 1.00000
18 -10.7879 1.00000
19 -10.7410 1.00000
20 -10.5156 1.00000
21 -10.4302 1.00000
22 -10.4021 1.00000
23 -10.3576 1.00000
24 -10.2012 1.00000
25 -10.1730 1.00000
26 -10.0021 1.00000
27 -9.6442 1.00000
28 -9.4012 1.00000
29 -9.2835 1.00000
30 -9.1327 1.00000
31 -9.0103 1.00000
32 -8.8391 1.00000
33 -8.3405 1.00000
34 -7.7303 1.00000
35 -7.4317 1.00000
36 -7.2277 1.00000
37 -7.0897 1.00000
38 -6.8731 1.00000
39 -6.5254 1.00000
40 -6.2826 1.00000
41 -6.2605 1.00000
42 -6.0487 1.00000
43 -5.3384 1.00000
44 -2.0117 -0.00000
45 -0.5293 -0.00000
46 -0.2066 -0.00000
47 -0.0433 -0.00000
48 0.0756 -0.00000
49 0.2418 -0.00000
50 0.4132 -0.00000
51 0.5177 -0.00000
52 0.5338 -0.00000
53 0.6417 -0.00000
54 0.6515 -0.00000
55 0.7300 -0.00000
56 0.8007 -0.00000
57 0.8290 -0.00000
58 0.9071 -0.00000
59 0.9745 -0.00000
60 1.0135 -0.00000
61 1.0772 -0.00000
62 1.0813 -0.00000
63 1.1342 -0.00000
64 1.1905 -0.00000
65 1.2040 -0.00000
66 1.2193 -0.00000
67 1.3631 -0.00000
68 1.4304 -0.00000
69 1.4880 -0.00000
70 1.5317 -0.00000
71 1.5676 -0.00000
72 1.5949 -0.00000
73 1.6456 -0.00000
74 1.6465 -0.00000
75 1.6849 -0.00000
76 1.7434 0.00000
77 1.7704 0.00000
78 1.7999 0.00000
79 1.8441 0.00000
80 1.8815 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.764 16.525 0.003 0.000 -0.003 0.015 -0.001 -0.009
16.525 19.841 0.004 0.000 -0.004 0.018 -0.001 -0.012
0.003 0.004 -7.073 -0.008 -0.016 -9.755 -0.012 -0.025
0.000 0.000 -0.008 -7.131 0.003 -0.012 -9.844 0.005
-0.003 -0.004 -0.016 0.003 -7.132 -0.025 0.005 -9.846
0.015 0.018 -9.755 -0.012 -0.025 -12.795 -0.018 -0.038
-0.001 -0.001 -0.012 -9.844 0.005 -0.018 -12.933 0.008
-0.009 -0.012 -0.025 0.005 -9.846 -0.038 0.008 -12.936
pseudopotential strength for first ion, spin component: 2
13.752 16.510 0.003 0.000 -0.003 0.015 -0.001 -0.010
16.510 19.823 0.004 0.000 -0.004 0.018 -0.001 -0.012
0.003 0.004 -7.063 -0.007 -0.011 -9.739 -0.011 -0.016
0.000 0.000 -0.007 -7.127 0.004 -0.011 -9.839 0.006
-0.003 -0.004 -0.011 0.004 -7.124 -0.016 0.006 -9.834
0.015 0.018 -9.739 -0.011 -0.016 -12.769 -0.017 -0.024
-0.001 -0.001 -0.011 -9.839 0.006 -0.017 -12.925 0.009
-0.010 -0.012 -0.016 0.006 -9.834 -0.024 0.009 -12.918
total augmentation occupancy for first ion, spin component: 1
7.315 -3.336 -0.878 0.104 0.505 0.236 -0.031 -0.140
-3.336 1.630 0.800 -0.103 -0.418 -0.146 0.020 0.087
-0.878 0.800 2.113 0.031 0.021 -0.242 -0.027 -0.052
0.104 -0.103 0.031 2.370 -0.026 -0.026 -0.466 0.008
0.505 -0.418 0.021 -0.026 2.381 -0.053 0.009 -0.472
0.236 -0.146 -0.242 -0.026 -0.053 0.033 0.007 0.015
-0.031 0.020 -0.027 -0.466 0.009 0.007 0.092 -0.002
-0.140 0.087 -0.052 0.008 -0.472 0.015 -0.002 0.096
total augmentation occupancy for first ion, spin component: 2
-0.016 0.008 0.017 0.001 0.014 -0.002 -0.000 -0.002
0.008 0.000 -0.022 -0.001 -0.017 0.002 0.000 0.002
0.017 -0.022 0.013 0.001 0.011 0.003 0.000 0.001
0.001 -0.001 0.001 -0.000 0.001 0.000 0.001 0.000
0.014 -0.017 0.011 0.001 0.009 0.002 0.000 0.002
-0.002 0.002 0.003 0.000 0.002 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000
-0.002 0.002 0.001 0.000 0.002 -0.000 -0.000 -0.001
------------------------ 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 3009.84305 1031.40024 1773.88955 -1072.04171 203.10667 271.74540
Hartree 3824.64402 2231.63725 2714.90738 -864.68363 173.74687 252.55879
E(xc) -340.77471 -341.72173 -340.94396 -0.58522 -0.11674 -0.07618
Local -7719.81292 -4190.14390 -5363.39365 1915.73766 -375.88306 -525.91732
n-local -128.55459 -133.42689 -131.50085 -1.32395 2.32561 2.18752
augment 16.79530 18.79298 17.34146 1.10577 -0.47535 -0.48689
Kinetic 1323.15535 1371.20489 1317.80997 20.45817 -2.62769 -1.00704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3560188 -5.9086987 -5.5416231 -1.3329114 0.0763114 -0.9957203
in kB -2.9750720 -2.1037296 -1.9730362 -0.4745690 0.0271699 -0.3545157
external PRESSURE = -2.3506126 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
-----------------------------------------------------------------------------------------------
-.108E+03 -.518E+02 -.224E+02 0.969E+02 0.756E+02 0.196E+02 0.102E+02 -.247E+02 0.373E+01 0.242E-03 -.281E-03 0.551E-04
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0.212E+02 -.756E+02 0.321E+02 -.208E+02 0.811E+02 -.317E+02 -.393E+00 -.550E+01 -.395E+00 -.645E-04 0.661E-05 -.708E-04
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-.771E+01 -.775E+02 0.669E+01 0.597E+01 0.823E+02 -.871E+01 0.174E+01 -.472E+01 0.203E+01 -.105E-04 0.100E-04 0.332E-04
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0.309E+02 0.772E+02 -.102E+03 -.298E+02 -.747E+02 0.100E+03 -.104E+01 -.243E+01 0.208E+01 -.811E-04 -.554E-04 0.138E-03
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-.671E+01 -.178E+03 -.168E+02 0.613E+01 0.175E+03 0.168E+02 0.585E+00 0.292E+01 -.153E-01 -.144E-03 0.160E-03 0.368E-04
-.948E+02 -.126E+03 -.849E+02 0.942E+02 0.125E+03 0.836E+02 0.602E+00 0.170E+01 0.125E+01 -.153E-04 0.772E-04 0.182E-03
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0.698E+02 0.137E+03 0.145E+03 -.541E+02 -.166E+03 -.148E+03 -.157E+02 0.293E+02 0.343E+01 -.629E-03 0.240E-03 -.573E-03
0.125E+03 0.110E+03 -.205E+03 -.117E+03 -.136E+03 0.225E+03 -.815E+01 0.260E+02 -.200E+02 -.689E-03 0.345E-03 0.154E-03
-.162E+03 -.126E+03 0.171E+03 0.180E+03 0.154E+03 -.177E+03 -.180E+02 -.282E+02 0.633E+01 -.163E-03 -.466E-03 -.679E-03
-.247E+01 0.192E+03 -.182E+03 -.216E+02 -.204E+03 0.204E+03 0.239E+02 0.123E+02 -.225E+02 0.310E-03 -.193E-03 -.497E-05
-----------------------------------------------------------------------------------------------
0.532E+01 -.118E+02 0.128E+02 -.711E-14 -.114E-12 0.853E-13 -.532E+01 0.118E+02 -.128E+02 -.190E-02 -.192E-04 -.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.19102 7.03416 8.90870 -1.292960 -0.959515 0.967086
13.66768 6.90393 9.83851 -0.894758 -0.052119 -0.794494
13.92116 6.78530 8.24329 -0.200571 -0.301349 -0.417853
3.06333 7.74703 5.51728 0.004946 -0.001103 0.005143
4.20541 9.12891 5.50110 0.005894 0.000092 0.001514
4.45355 7.75025 4.39539 0.002870 -0.006138 -0.003112
2.25456 8.20317 9.86294 0.011161 -0.007383 -0.000750
3.03595 9.53396 8.96532 0.008027 -0.005396 -0.003190
2.17398 8.23462 8.07988 0.010380 -0.008652 -0.001102
8.43126 6.42345 4.41965 0.000790 0.002103 0.010607
8.42471 5.07387 5.59145 -0.003490 -0.004738 -0.005071
6.96400 6.10552 5.39791 0.001582 0.003673 0.008413
10.69026 4.10026 8.62197 0.107448 0.048689 0.067549
10.72977 5.29963 7.17239 0.083492 0.124324 -0.066616
12.30736 6.36136 8.82050 2.328330 1.291180 0.241440
4.98495 10.32532 7.56670 -0.001473 -0.009016 0.000732
6.14576 9.98234 8.86116 0.004081 0.002034 0.001565
6.63431 9.81436 7.15685 0.005939 0.004713 -0.002468
8.86446 9.27642 8.37922 0.008483 0.035642 0.006794
9.05946 8.32862 9.87788 0.009505 0.021906 -0.004676
10.31435 8.26499 8.61933 0.009811 0.030964 -0.004030
6.53916 6.66065 9.61947 0.014793 -0.008989 0.001755
6.24464 5.64671 8.20869 0.021987 -0.002703 0.000671
6.58618 6.65104 8.51656 0.015112 -0.006934 0.001805
4.12360 8.03188 5.40679 0.000734 -0.002298 0.004489
2.81716 8.45136 8.95074 0.008259 -0.006927 -0.000649
8.06626 6.10109 5.40582 -0.003161 -0.009388 -0.004154
10.40346 5.06132 8.18813 -0.152282 -0.241285 -0.049122
5.80755 9.65741 7.86558 0.007414 -0.007449 0.004033
9.22857 8.32533 8.79022 0.014936 0.018686 0.004191
8.37776 6.86803 8.01636 -0.045824 0.083010 -0.019580
5.29315 7.85272 7.89744 0.012084 -0.005609 0.001551
4.93397 7.34519 6.35400 0.013113 -0.002980 0.010239
4.00444 7.66654 8.93297 0.021245 -0.003619 -0.003330
8.57704 7.01461 6.38053 0.024607 -0.021603 0.014802
9.16488 5.47353 8.56791 -0.162503 0.008179 0.025819
-----------------------------------------------------------------------------------
total drift: -0.003797 0.003114 0.017354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.6794985868 eV
energy without entropy= -192.6852964921 energy(sigma->0) = -192.68143122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %