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 0.718 0.442 0.593- 2 1.03 3 1.04
2 0.740 0.453 0.654- 1 1.03
3 0.758 0.442 0.549- 1 1.04
4 0.150 0.518 0.367- 25 1.10
5 0.205 0.611 0.369- 25 1.10
6 0.220 0.522 0.293- 25 1.10
7 0.109 0.550 0.657- 26 1.10
8 0.149 0.639 0.598- 26 1.10
9 0.105 0.553 0.538- 26 1.10
10 0.418 0.432 0.295- 27 1.10
11 0.417 0.342 0.373- 27 1.11
12 0.345 0.410 0.359- 27 1.11
13 0.531 0.277 0.573- 28 1.09
14 0.532 0.349 0.479- 28 1.10
15 0.556 0.391 0.586- 28 1.09
16 0.246 0.691 0.505- 29 1.10
17 0.303 0.667 0.592- 29 1.10
18 0.328 0.656 0.478- 29 1.10
19 0.440 0.621 0.559- 30 1.10
20 0.449 0.557 0.659- 30 1.10
21 0.512 0.553 0.575- 30 1.10
22 0.323 0.446 0.642- 24 1.11
23 0.308 0.378 0.548- 24 1.11
24 0.325 0.445 0.568- 23 1.11 22 1.11 32 1.87 31 1.88
25 0.202 0.538 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.137 0.567 0.597- 7 1.10 8 1.10 9 1.10 34 1.42
27 0.400 0.410 0.360- 10 1.10 11 1.11 12 1.11 35 1.42
28 0.522 0.345 0.551- 15 1.09 13 1.09 14 1.10 36 1.45
29 0.287 0.646 0.525- 16 1.10 18 1.10 17 1.10 32 1.88
30 0.457 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.415 0.458 0.535- 36 1.65 35 1.66 30 1.87 24 1.88
32 0.261 0.526 0.526- 34 1.67 33 1.67 24 1.87 29 1.88
33 0.243 0.492 0.423- 25 1.42 32 1.67
34 0.196 0.513 0.595- 26 1.42 32 1.67
35 0.424 0.471 0.426- 27 1.42 31 1.66
36 0.452 0.365 0.568- 28 1.45 31 1.65
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)
0.717614270 0.441517320 0.592681790
0.739736240 0.452779080 0.653918770
0.758155060 0.442385940 0.549262690
0.149693730 0.517566240 0.366714480
0.205157650 0.611317140 0.368807640
0.219775050 0.521810590 0.293045290
0.109129660 0.550003330 0.657333850
0.149039620 0.638624580 0.598461040
0.105132180 0.553366930 0.538458750
0.418492830 0.431719770 0.294568320
0.417333100 0.341533150 0.372616180
0.344503510 0.410438440 0.358692280
0.530880480 0.276527120 0.572824080
0.531637260 0.348935870 0.479363270
0.555801540 0.390560660 0.585703600
0.245874850 0.690531240 0.504626280
0.303176840 0.667277810 0.591568410
0.328477250 0.656457090 0.478272820
0.439823940 0.620892700 0.558946910
0.448860040 0.557320820 0.658659680
0.511664770 0.552968220 0.574954960
0.323261600 0.446106540 0.641571890
0.308446460 0.378255080 0.547600540
0.325428440 0.445485440 0.567814240
0.202414910 0.538295800 0.360639230
0.137394760 0.566691850 0.596720800
0.399827710 0.410362630 0.360269770
0.521771770 0.345237800 0.551482240
0.286745700 0.645878230 0.524884650
0.457234540 0.556732340 0.586002250
0.415477960 0.457669490 0.534888640
0.260886200 0.525701680 0.526387640
0.243117450 0.492121490 0.423097730
0.196051800 0.513268600 0.595112990
0.424425860 0.471048600 0.425573610
0.451810970 0.364937290 0.568382320
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)
0.71761427 0.44151732 0.59268179
0.73973624 0.45277908 0.65391877
0.75815506 0.44238594 0.54926269
0.14969373 0.51756624 0.36671448
0.20515765 0.61131714 0.36880764
0.21977505 0.52181059 0.29304529
0.10912966 0.55000333 0.65733385
0.14903962 0.63862458 0.59846104
0.10513218 0.55336693 0.53845875
0.41849283 0.43171977 0.29456832
0.41733310 0.34153315 0.37261618
0.34450351 0.41043844 0.35869228
0.53088048 0.27652712 0.57282408
0.53163726 0.34893587 0.47936327
0.55580154 0.39056066 0.58570360
0.24587485 0.69053124 0.50462628
0.30317684 0.66727781 0.59156841
0.32847725 0.65645709 0.47827282
0.43982394 0.62089270 0.55894691
0.44886004 0.55732082 0.65865968
0.51166477 0.55296822 0.57495496
0.32326160 0.44610654 0.64157189
0.30844646 0.37825508 0.54760054
0.32542844 0.44548544 0.56781424
0.20241491 0.53829580 0.36063923
0.13739476 0.56669185 0.59672080
0.39982771 0.41036263 0.36026977
0.52177177 0.34523780 0.55148224
0.28674570 0.64587823 0.52488465
0.45723454 0.55673234 0.58600225
0.41547796 0.45766949 0.53488864
0.26088620 0.52570168 0.52638764
0.24311745 0.49212149 0.42309773
0.19605180 0.51326860 0.59511299
0.42442586 0.47104860 0.42557361
0.45181097 0.36493729 0.56838232
position of ions in cartesian coordinates (Angst):
14.35228540 6.62275980 8.89022685
14.79472480 6.79168620 9.80878155
15.16310120 6.63578910 8.23894035
2.99387460 7.76349360 5.50071720
4.10315300 9.16975710 5.53211460
4.39550100 7.82715885 4.39567935
2.18259320 8.25004995 9.86000775
2.98079240 9.57936870 8.97691560
2.10264360 8.30050395 8.07688125
8.36985660 6.47579655 4.41852480
8.34666200 5.12299725 5.58924270
6.89007020 6.15657660 5.38038420
10.61760960 4.14790680 8.59236120
10.63274520 5.23403805 7.19044905
11.11603080 5.85840990 8.78555400
4.91749700 10.35796860 7.56939420
6.06353680 10.00916715 8.87352615
6.56954500 9.84685635 7.17409230
8.79647880 9.31339050 8.38420365
8.97720080 8.35981230 9.87989520
10.23329540 8.29452330 8.62432440
6.46523200 6.69159810 9.62357835
6.16892920 5.67382620 8.21400810
6.50856880 6.68228160 8.51721360
4.04829820 8.07443700 5.40958845
2.74789520 8.50037775 8.95081200
7.99655420 6.15543945 5.40404655
10.43543540 5.17856700 8.27223360
5.73491400 9.68817345 7.87326975
9.14469080 8.35098510 8.79003375
8.30955920 6.86504235 8.02332960
5.21772400 7.88552520 7.89581460
4.86234900 7.38182235 6.34646595
3.92103600 7.69902900 8.92669485
8.48851720 7.06572900 6.38360415
9.03621940 5.47405935 8.52573480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2535
Maximum index for augmentation-charges 2264 (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) : 0.6892180E+03 (-0.2067949E+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 = 5667.19147723
-Hartree energ DENC = -8232.38725881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02197729
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01812439
eigenvalues EBANDS = -542.74870121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.21797270 eV
energy without entropy = 689.23609710 energy(sigma->0) = 689.22401417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5846470E+03 (-0.5275747E+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 = 5667.19147723
-Hartree energ DENC = -8232.38725881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02197729
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01780714
eigenvalues EBANDS = -1127.43162937
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.57097607 eV
energy without entropy = 104.55316893 energy(sigma->0) = 104.56504036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2509306E+03 (-0.2492840E+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 = 5667.19147723
-Hartree energ DENC = -8232.38725881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02197729
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01921507
eigenvalues EBANDS = -1378.36364031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.35962693 eV
energy without entropy = -146.37884200 energy(sigma->0) = -146.36603195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2283912E+02 (-0.2271940E+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 = 5667.19147723
-Hartree energ DENC = -8232.38725881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02197729
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01093918
eigenvalues EBANDS = -1401.19448900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.19875152 eV
energy without entropy = -169.20969069 energy(sigma->0) = -169.20239791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4940195E+00 (-0.4927526E+00)
number of electron 86.9999975 magnetization 30.9695110
augmentation part 4.2598514 magnetization 30.1105337
Broyden mixing:
rms(total) = 0.41835E+01 rms(broyden)= 0.41807E+01
rms(prec ) = 0.43556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8232.38725881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.02197729
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01105734
eigenvalues EBANDS = -1401.68862664
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.69277099 eV
energy without entropy = -169.70382834 energy(sigma->0) = -169.69645677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9915572E+02 (-0.2418988E+02)
number of electron 86.9999978 magnetization 26.4516864
augmentation part 3.8632626 magnetization 25.1459466
Broyden mixing:
rms(total) = 0.20344E+01 rms(broyden)= 0.20334E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8435.13340914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95100477
PAW double counting = 4238.55517315 -4218.07621664
entropy T*S EENTRO = 0.01586731
eigenvalues EBANDS = -1194.46918615
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.53704767 eV
energy without entropy = -70.55291498 energy(sigma->0) = -70.54233677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4997622E+02 (-0.4010737E+01)
number of electron 86.9999979 magnetization 22.4429284
augmentation part 3.5876483 magnetization 21.2051776
Broyden mixing:
rms(total) = 0.12864E+01 rms(broyden)= 0.12861E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
1.0509 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8541.09812290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.26861450
PAW double counting = 5753.34511512 -5733.61516930
entropy T*S EENTRO = 0.01586144
eigenvalues EBANDS = -1102.04928931
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.51327142 eV
energy without entropy = -120.52913286 energy(sigma->0) = -120.51855857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1514317E+02 (-0.6549305E+00)
number of electron 86.9999979 magnetization 16.8947648
augmentation part 3.5684610 magnetization 15.7313432
Broyden mixing:
rms(total) = 0.82479E+00 rms(broyden)= 0.82472E+00
rms(prec ) = 0.84877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.7176 1.1199 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8581.64117837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.34295207
PAW double counting = 6668.75740191 -6648.90913041
entropy T*S EENTRO = 0.01920271
eigenvalues EBANDS = -1067.84541078
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.65644384 eV
energy without entropy = -135.67564655 energy(sigma->0) = -135.66284475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2908868E+02 (-0.1261353E+01)
number of electron 86.9999978 magnetization 13.7319075
augmentation part 3.5845762 magnetization 12.6275831
Broyden mixing:
rms(total) = 0.40851E+00 rms(broyden)= 0.40835E+00
rms(prec ) = 0.41894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.2114 1.3198 0.7637 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8618.57226631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.80533757
PAW double counting = 7491.85152377 -7471.82676468
entropy T*S EENTRO = 0.02701090
eigenvalues EBANDS = -1039.64968240
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.74512212 eV
energy without entropy = -164.77213302 energy(sigma->0) = -164.75412575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1189672E+02 (-0.5748536E+00)
number of electron 86.9999978 magnetization 10.0506605
augmentation part 3.5578056 magnetization 8.9705496
Broyden mixing:
rms(total) = 0.30986E+00 rms(broyden)= 0.30974E+00
rms(prec ) = 0.31899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
1.9424 1.9424 0.8546 0.8546 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8633.28623033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.97236246
PAW double counting = 7647.73114717 -7627.65607970
entropy T*S EENTRO = 0.03220056
eigenvalues EBANDS = -1029.05496114
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.64184195 eV
energy without entropy = -176.67404251 energy(sigma->0) = -176.65257547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7574122E+01 (-0.3907976E+00)
number of electron 86.9999979 magnetization 6.2071467
augmentation part 3.5324244 magnetization 5.1747315
Broyden mixing:
rms(total) = 0.20436E+00 rms(broyden)= 0.20426E+00
rms(prec ) = 0.20982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
2.6224 2.6224 1.1767 0.8751 0.7187 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8635.63897346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.11554609
PAW double counting = 7540.47432702 -7520.32095480
entropy T*S EENTRO = 0.03081807
eigenvalues EBANDS = -1028.49644553
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.21596357 eV
energy without entropy = -184.24678164 energy(sigma->0) = -184.22623626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4209400E+01 (-0.2202299E+00)
number of electron 86.9999979 magnetization 4.7657037
augmentation part 3.5252459 magnetization 3.7749094
Broyden mixing:
rms(total) = 0.12827E+00 rms(broyden)= 0.12815E+00
rms(prec ) = 0.13323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
3.2874 2.3963 1.2945 0.8537 0.8537 0.6292 0.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8637.68660063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.63365115
PAW double counting = 7459.14327858 -7438.90497181
entropy T*S EENTRO = 0.03209564
eigenvalues EBANDS = -1027.26253591
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.42536395 eV
energy without entropy = -188.45745958 energy(sigma->0) = -188.43606249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1112747E+01 (-0.2549859E-01)
number of electron 86.9999979 magnetization 3.0426072
augmentation part 3.5256386 magnetization 2.0815965
Broyden mixing:
rms(total) = 0.82944E-01 rms(broyden)= 0.82921E-01
rms(prec ) = 0.86325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
4.4730 2.2552 1.5011 0.9613 0.9613 0.7672 0.6265 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8639.19389638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.66450086
PAW double counting = 7435.96447881 -7415.73116729
entropy T*S EENTRO = 0.03361035
eigenvalues EBANDS = -1025.89535636
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.53811098 eV
energy without entropy = -189.57172133 energy(sigma->0) = -189.54931443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1008300E+01 (-0.1766110E-01)
number of electron 86.9999979 magnetization 2.4086628
augmentation part 3.5302506 magnetization 1.4768341
Broyden mixing:
rms(total) = 0.54212E-01 rms(broyden)= 0.54182E-01
rms(prec ) = 0.57334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
4.9028 1.9696 1.9696 0.9849 0.9849 0.8483 0.8483 0.6240 0.6846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8639.15729973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.57934655
PAW double counting = 7390.94745492 -7370.71197090
entropy T*S EENTRO = 0.03448209
eigenvalues EBANDS = -1025.85814250
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.54641054 eV
energy without entropy = -190.58089262 energy(sigma->0) = -190.55790457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4079118E+00 (-0.3865513E-02)
number of electron 86.9999979 magnetization 1.7259509
augmentation part 3.5266297 magnetization 0.8047527
Broyden mixing:
rms(total) = 0.38031E-01 rms(broyden)= 0.37979E-01
rms(prec ) = 0.40646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
5.6015 2.1119 2.1119 1.1621 1.1621 0.9818 0.7134 0.7134 0.6218 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8639.90479036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20692149
PAW double counting = 7389.52354658 -7369.30165055
entropy T*S EENTRO = 0.03408330
eigenvalues EBANDS = -1025.13215185
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.95432236 eV
energy without entropy = -190.98840566 energy(sigma->0) = -190.96568346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5147871E+00 (-0.2598998E-02)
number of electron 86.9999979 magnetization 1.2745750
augmentation part 3.5244141 magnetization 0.3668876
Broyden mixing:
rms(total) = 0.22014E-01 rms(broyden)= 0.21989E-01
rms(prec ) = 0.23591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
6.1701 2.4938 2.4938 1.3692 0.9832 0.9832 0.8764 0.6176 0.7226 0.7000
0.7000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8639.67912013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.66039460
PAW double counting = 7382.02789037 -7361.80913080
entropy T*S EENTRO = 0.03473566
eigenvalues EBANDS = -1025.32359818
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.46910944 eV
energy without entropy = -191.50384511 energy(sigma->0) = -191.48068800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3676112E+00 (-0.1050913E-02)
number of electron 86.9999979 magnetization 1.1292146
augmentation part 3.5242855 magnetization 0.2345738
Broyden mixing:
rms(total) = 0.12131E-01 rms(broyden)= 0.12098E-01
rms(prec ) = 0.13257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
6.4746 2.5843 2.5843 1.4042 1.1395 1.1395 0.8270 0.8270 0.6947 0.6947
0.6260 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8639.41179661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28399886
PAW double counting = 7387.95011063 -7367.73199487
entropy T*S EENTRO = 0.03489109
eigenvalues EBANDS = -1025.58164876
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.83672062 eV
energy without entropy = -191.87161171 energy(sigma->0) = -191.84835098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1407223E+00 (-0.3000334E-03)
number of electron 86.9999979 magnetization 1.0386427
augmentation part 3.5257389 magnetization 0.1473833
Broyden mixing:
rms(total) = 0.77399E-02 rms(broyden)= 0.77209E-02
rms(prec ) = 0.86317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
6.7863 3.3223 2.1455 1.7432 1.5117 0.9893 0.9241 0.9241 0.6883 0.6883
0.7586 0.6217 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.94290511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11729208
PAW double counting = 7389.35303738 -7369.13060885
entropy T*S EENTRO = 0.03486039
eigenvalues EBANDS = -1026.02883790
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.97744296 eV
energy without entropy = -192.01230335 energy(sigma->0) = -191.98906309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1082589E+00 (-0.1522116E-03)
number of electron 86.9999979 magnetization 1.0114249
augmentation part 3.5256587 magnetization 0.1215068
Broyden mixing:
rms(total) = 0.41715E-02 rms(broyden)= 0.41686E-02
rms(prec ) = 0.48616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
6.8794 3.5896 2.1675 2.1675 1.4092 1.0089 1.0089 0.8607 0.8607 0.6898
0.6898 0.6171 0.6624 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.67160812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00092286
PAW double counting = 7393.97792442 -7373.75299404
entropy T*S EENTRO = 0.03491092
eigenvalues EBANDS = -1026.29457689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.08570182 eV
energy without entropy = -192.12061274 energy(sigma->0) = -192.09733879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3934216E-01 (-0.6062483E-04)
number of electron 86.9999979 magnetization 1.0025122
augmentation part 3.5248081 magnetization 0.1118927
Broyden mixing:
rms(total) = 0.18071E-02 rms(broyden)= 0.18038E-02
rms(prec ) = 0.24122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
6.9862 3.8311 2.3118 2.3118 1.4189 1.0849 1.0849 0.9313 0.9313 0.6987
0.6987 0.7500 0.7025 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.63584529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96615190
PAW double counting = 7397.06171337 -7376.83674670
entropy T*S EENTRO = 0.03492475
eigenvalues EBANDS = -1026.33496104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12504398 eV
energy without entropy = -192.15996873 energy(sigma->0) = -192.13668556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5558782E-02 (-0.1441475E-04)
number of electron 86.9999979 magnetization 0.9990563
augmentation part 3.5246173 magnetization 0.1079726
Broyden mixing:
rms(total) = 0.13909E-02 rms(broyden)= 0.13899E-02
rms(prec ) = 0.18658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
7.0281 3.9654 2.4140 2.4140 1.3863 1.3863 0.9446 0.9446 0.9456 0.9456
0.6899 0.6899 0.7759 0.6707 0.6242 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.56970042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95951253
PAW double counting = 7396.81826049 -7376.59336937
entropy T*S EENTRO = 0.03492703
eigenvalues EBANDS = -1026.39995205
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13060276 eV
energy without entropy = -192.16552978 energy(sigma->0) = -192.14224510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1563442E-02 (-0.7606622E-05)
number of electron 86.9999979 magnetization 0.9986414
augmentation part 3.5248048 magnetization 0.1071574
Broyden mixing:
rms(total) = 0.71348E-03 rms(broyden)= 0.71243E-03
rms(prec ) = 0.11171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
7.0480 4.0930 2.4702 2.4702 1.7260 1.5215 1.0345 1.0345 0.9680 0.6963
0.6963 0.8517 0.8517 0.7707 0.6592 0.6154 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.47605472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95410657
PAW double counting = 7395.70592746 -7375.48099914
entropy T*S EENTRO = 0.03493412
eigenvalues EBANDS = -1026.48979953
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13216620 eV
energy without entropy = -192.16710032 energy(sigma->0) = -192.14381091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3776390E-03 (-0.3122532E-05)
number of electron 86.9999979 magnetization 0.9989402
augmentation part 3.5249098 magnetization 0.1073040
Broyden mixing:
rms(total) = 0.50343E-03 rms(broyden)= 0.50277E-03
rms(prec ) = 0.81127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
7.0552 4.1715 2.5044 2.5044 1.6797 1.6797 1.0194 1.0194 1.1369 0.8932
0.8489 0.8489 0.6889 0.6889 0.7201 0.6454 0.6224 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.43922264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95283460
PAW double counting = 7395.29765915 -7375.07300370
entropy T*S EENTRO = 0.03494522
eigenvalues EBANDS = -1026.52547551
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13254384 eV
energy without entropy = -192.16748906 energy(sigma->0) = -192.14419225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3283050E-03 (-0.1248562E-05)
number of electron 86.9999979 magnetization 0.9999228
augmentation part 3.5248897 magnetization 0.1082060
Broyden mixing:
rms(total) = 0.35119E-03 rms(broyden)= 0.35096E-03
rms(prec ) = 0.56685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
7.0560 4.2999 2.6158 2.3831 2.3831 1.5670 1.2048 1.2048 1.0344 1.0344
0.8690 0.8690 0.6955 0.6955 0.7846 0.7083 0.6489 0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.41708635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95178675
PAW double counting = 7395.02532249 -7374.80089839
entropy T*S EENTRO = 0.03494897
eigenvalues EBANDS = -1026.54666465
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13287214 eV
energy without entropy = -192.16782112 energy(sigma->0) = -192.14452180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.4574584E-03 (-0.1820452E-05)
number of electron 86.9999979 magnetization 1.0005126
augmentation part 3.5248483 magnetization 0.1087312
Broyden mixing:
rms(total) = 0.21649E-03 rms(broyden)= 0.21604E-03
rms(prec ) = 0.33784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
7.0574 4.4383 3.1871 2.4137 2.4137 1.5031 1.5031 1.0356 1.0356 1.1454
0.9570 0.8880 0.8880 0.6946 0.6946 0.7499 0.6947 0.6388 0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.40176406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95085636
PAW double counting = 7394.95966349 -7374.73536748
entropy T*S EENTRO = 0.03494863
eigenvalues EBANDS = -1026.56138557
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13332960 eV
energy without entropy = -192.16827823 energy(sigma->0) = -192.14497914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2930257E-03 (-0.4471434E-06)
number of electron 86.9999979 magnetization 1.0008408
augmentation part 3.5248382 magnetization 0.1090903
Broyden mixing:
rms(total) = 0.15316E-03 rms(broyden)= 0.15305E-03
rms(prec ) = 0.22567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
7.0596 4.7322 3.6238 2.5110 2.5110 1.7117 1.7117 1.0399 1.0399 1.1700
1.1700 0.8661 0.8661 0.8922 0.6948 0.6948 0.7495 0.6844 0.6256 0.6256
0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.40014852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95021259
PAW double counting = 7395.15318809 -7374.92882260
entropy T*S EENTRO = 0.03494757
eigenvalues EBANDS = -1026.56271879
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13362263 eV
energy without entropy = -192.16857020 energy(sigma->0) = -192.14527182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1605964E-03 (-0.3158519E-06)
number of electron 86.9999979 magnetization 1.0009411
augmentation part 3.5248457 magnetization 0.1092553
Broyden mixing:
rms(total) = 0.76052E-04 rms(broyden)= 0.75954E-04
rms(prec ) = 0.11919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
7.0548 5.9278 4.0707 2.4857 2.4857 2.1828 1.5862 1.2947 1.2947 1.0438
1.0438 0.9803 0.8664 0.8664 0.6944 0.6944 0.7956 0.7135 0.6750 0.6230
0.6230 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.39974953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94938381
PAW double counting = 7395.22085473 -7374.99643729
entropy T*S EENTRO = 0.03494881
eigenvalues EBANDS = -1026.56250278
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13378322 eV
energy without entropy = -192.16873203 energy(sigma->0) = -192.14543283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.9813936E-05 (-0.1211316E-06)
number of electron 86.9999979 magnetization 1.0009411
augmentation part 3.5248457 magnetization 0.1092553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5667.19147723
-Hartree energ DENC = -8638.40337589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94917791
PAW double counting = 7395.22407947 -7374.99965306
entropy T*S EENTRO = 0.03495000
eigenvalues EBANDS = -1026.55869049
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13379304 eV
energy without entropy = -192.16874304 energy(sigma->0) = -192.14544304
--------------------------------------------------------------------------------------------------------
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 -73.4585 2 -43.4748 3 -43.4068 4 -41.5326 5 -41.6270
6 -41.5427 7 -41.5251 8 -41.5582 9 -41.5279 10 -41.2823
11 -41.2792 12 -41.1306 13 -41.3643 14 -41.2836 15 -41.3751
16 -41.5537 17 -41.4824 18 -41.4407 19 -41.2706 20 -41.2995
21 -41.2617 22 -41.4278 23 -41.4025 24 -57.4207 25 -59.2741
26 -59.2474 27 -58.9663 28 -58.9625 29 -57.6745 30 -57.4933
31 -92.9439 32 -93.1272 33 -79.8488 34 -79.7757 35 -79.7171
36 -79.6190
E-fermi : -5.6452 XC(G=0): -0.9581 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7669 1.00000
2 -24.5932 1.00000
3 -24.3536 1.00000
4 -24.0695 1.00000
5 -21.0435 1.00000
6 -17.2673 1.00000
7 -16.7700 1.00000
8 -16.5204 1.00000
9 -16.2501 1.00000
10 -16.2275 1.00000
11 -15.9894 1.00000
12 -15.8789 1.00000
13 -12.4608 1.00000
14 -12.0551 1.00000
15 -11.3792 1.00000
16 -11.3648 1.00000
17 -11.1093 1.00000
18 -10.6159 1.00000
19 -10.5748 1.00000
20 -10.4100 1.00000
21 -10.3669 1.00000
22 -10.2648 1.00000
23 -10.1285 1.00000
24 -10.0192 1.00000
25 -9.7925 1.00000
26 -9.7588 1.00000
27 -9.3297 1.00000
28 -9.2059 1.00000
29 -8.9931 1.00000
30 -8.8857 1.00000
31 -8.7745 1.00000
32 -8.4203 1.00000
33 -7.6034 1.00000
34 -7.4999 1.00000
35 -7.3157 1.00000
36 -7.3054 1.00000
37 -7.0766 1.00000
38 -6.8896 1.00000
39 -6.6820 1.00000
40 -6.1831 1.00048
41 -6.1008 1.00295
42 -6.0229 1.01126
43 -5.9018 1.03498
44 -5.7802 0.95084
45 -0.6442 -0.00000
46 -0.3638 -0.00000
47 -0.0703 0.00000
48 0.1487 0.00000
49 0.3215 0.00000
50 0.4121 0.00000
51 0.4853 0.00000
52 0.5557 0.00000
53 0.5925 0.00000
54 0.6358 0.00000
55 0.6821 0.00000
56 0.7703 0.00000
57 0.8575 0.00000
58 0.9032 0.00000
59 0.9208 0.00000
60 0.9643 0.00000
61 1.0389 0.00000
62 1.0663 0.00000
63 1.1704 0.00000
64 1.2031 0.00000
65 1.2211 0.00000
66 1.2546 0.00000
67 1.3436 0.00000
68 1.3853 0.00000
69 1.4366 0.00000
70 1.4569 0.00000
71 1.5254 0.00000
72 1.5863 0.00000
73 1.5903 0.00000
74 1.6106 0.00000
75 1.6414 0.00000
76 1.7021 0.00000
77 1.7421 0.00000
78 1.7869 0.00000
79 1.8457 0.00000
80 1.8647 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7668 1.00000
2 -24.5928 1.00000
3 -24.3535 1.00000
4 -24.0692 1.00000
5 -19.8122 1.00000
6 -17.2672 1.00000
7 -16.7700 1.00000
8 -16.5204 1.00000
9 -16.2500 1.00000
10 -16.2275 1.00000
11 -15.9893 1.00000
12 -15.8789 1.00000
13 -12.4607 1.00000
14 -12.0550 1.00000
15 -11.3792 1.00000
16 -11.1092 1.00000
17 -11.0124 1.00000
18 -10.6159 1.00000
19 -10.5748 1.00000
20 -10.4098 1.00000
21 -10.3668 1.00000
22 -10.2648 1.00000
23 -10.1284 1.00000
24 -10.0192 1.00000
25 -9.7923 1.00000
26 -9.7587 1.00000
27 -9.3296 1.00000
28 -9.2059 1.00000
29 -8.9931 1.00000
30 -8.8856 1.00000
31 -8.7744 1.00000
32 -8.4199 1.00000
33 -7.5047 1.00000
34 -7.3216 1.00000
35 -7.0794 1.00000
36 -7.0245 1.00000
37 -6.8895 1.00000
38 -6.6820 1.00000
39 -6.1827 1.00048
40 -6.1000 1.00299
41 -6.0222 1.01138
42 -5.9012 1.03502
43 -5.7796 0.94961
44 -4.2332 -0.00000
45 -0.5353 -0.00000
46 -0.3099 0.00000
47 -0.0684 0.00000
48 0.1528 0.00000
49 0.3271 0.00000
50 0.4344 0.00000
51 0.5313 0.00000
52 0.5879 0.00000
53 0.6125 0.00000
54 0.6611 0.00000
55 0.7401 0.00000
56 0.8143 0.00000
57 0.8734 0.00000
58 0.9150 0.00000
59 0.9580 0.00000
60 0.9830 0.00000
61 1.0817 0.00000
62 1.0990 0.00000
63 1.1995 0.00000
64 1.2217 0.00000
65 1.2388 0.00000
66 1.2837 0.00000
67 1.3839 0.00000
68 1.4365 0.00000
69 1.4719 0.00000
70 1.5265 0.00000
71 1.5728 0.00000
72 1.6126 0.00000
73 1.6409 0.00000
74 1.6483 0.00000
75 1.6966 0.00000
76 1.7524 0.00000
77 1.7755 0.00000
78 1.8042 0.00000
79 1.8623 0.00000
80 1.9016 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
14.075 16.905 -0.001 -0.001 -0.005 -0.003 -0.005 -0.021
16.905 20.305 -0.001 -0.002 -0.006 -0.004 -0.006 -0.025
-0.001 -0.001 -7.495 0.020 0.023 -10.424 0.032 0.037
-0.001 -0.002 0.020 -7.348 0.006 0.032 -10.190 0.009
-0.005 -0.006 0.023 0.006 -7.311 0.037 0.009 -10.131
-0.003 -0.004 -10.424 0.032 0.037 -13.852 0.051 0.058
-0.005 -0.006 0.032 -10.190 0.009 0.051 -13.480 0.014
-0.021 -0.025 0.037 0.009 -10.131 0.058 0.014 -13.390
pseudopotential strength for first ion, spin component: 2
13.709 16.457 -0.001 -0.002 -0.007 -0.003 -0.005 -0.023
16.457 19.758 -0.001 -0.002 -0.009 -0.004 -0.007 -0.029
-0.001 -0.001 -7.017 -0.031 -0.025 -9.662 -0.049 -0.040
-0.002 -0.002 -0.031 -7.261 0.011 -0.049 -10.055 0.017
-0.007 -0.009 -0.025 0.011 -7.229 -0.040 0.017 -10.005
-0.003 -0.004 -9.662 -0.049 -0.040 -12.647 -0.078 -0.064
-0.005 -0.007 -0.049 -10.055 0.017 -0.078 -13.270 0.026
-0.023 -0.029 -0.040 0.017 -10.005 -0.064 0.026 -13.194
total augmentation occupancy for first ion, spin component: 1
5.969 -2.474 0.182 0.283 1.245 -0.048 -0.074 -0.327
-2.474 1.223 -0.163 -0.250 -1.113 0.030 0.047 0.207
0.182 -0.163 1.034 0.164 0.140 -0.027 -0.049 -0.031
0.283 -0.250 0.164 2.321 -0.039 -0.049 -0.430 0.033
1.245 -1.113 0.140 -0.039 2.219 -0.031 0.033 -0.311
-0.048 0.030 -0.027 -0.049 -0.031 0.002 0.009 0.005
-0.074 0.047 -0.049 -0.430 0.033 0.009 0.081 -0.008
-0.327 0.207 -0.031 0.033 -0.311 0.005 -0.008 0.049
total augmentation occupancy for first ion, spin component: 2
-0.286 0.193 0.002 0.003 0.015 0.002 0.003 0.015
0.193 -0.096 -0.001 -0.002 -0.010 -0.001 -0.002 -0.010
0.002 -0.001 0.967 -0.123 -0.115 -0.016 0.003 0.003
0.003 -0.002 -0.123 0.021 0.014 0.003 0.011 -0.001
0.015 -0.010 -0.115 0.014 0.016 0.003 -0.001 0.008
0.002 -0.001 -0.016 0.003 0.003 0.000 -0.001 -0.000
0.003 -0.002 0.003 0.011 -0.001 -0.001 -0.004 0.000
0.015 -0.010 0.003 -0.001 0.008 -0.000 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 2967.98798 976.70894 1722.49172 -1097.95513 185.64693 246.70990
Hartree 3807.50989 2166.31790 2664.61299 -905.54582 149.21184 207.59358
E(xc) -340.91819 -342.07297 -340.84531 -0.36479 0.11191 0.05059
Local -7670.35305 -4059.11641 -5263.56447 1983.22337 -333.53626 -452.62790
n-local -128.42596 -128.54084 -131.99111 -4.05897 0.55831 1.66369
augment 16.96312 18.04958 17.51484 1.44136 -0.10200 -0.45305
Kinetic 1334.64002 1357.60013 1320.60455 23.34248 -2.03543 -2.56012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2477071 -4.7051965 -4.8283131 0.0825114 -0.1446947 0.3767009
in kB -2.2244299 -1.6752354 -1.7190697 0.0293773 -0.0515170 0.1341204
external PRESSURE = -1.8729117 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
-----------------------------------------------------------------------------------------------
-.328E+02 0.427E+01 -.364E+01 0.970E+00 -.895E+01 -.354E+01 0.317E+02 0.463E+01 0.696E+01 0.464E-03 0.279E-03 0.150E-03
-.360E+02 -.108E+02 -.629E+02 0.388E+02 0.119E+02 0.693E+02 -.276E+01 -.112E+01 -.627E+01 0.916E-04 0.236E-04 0.789E-04
-.582E+02 -.232E+00 0.418E+02 0.633E+02 0.280E+00 -.462E+02 -.515E+01 -.461E-01 0.443E+01 0.905E-04 0.603E-05 -.906E-06
0.849E+02 0.132E+02 0.263E+02 -.902E+02 -.148E+02 -.259E+02 0.531E+01 0.158E+01 -.427E+00 -.128E-03 -.223E-04 -.478E-04
0.226E+02 -.758E+02 0.305E+02 -.223E+02 0.813E+02 -.300E+02 -.262E+00 -.550E+01 -.540E+00 -.699E-04 0.595E-04 -.804E-04
0.384E+01 0.609E+01 0.871E+02 -.206E+01 -.736E+01 -.923E+02 -.178E+01 0.127E+01 0.520E+01 -.488E-04 -.113E-05 -.541E-04
0.615E+02 0.524E+01 -.639E+02 -.645E+02 -.654E+01 0.686E+02 0.290E+01 0.129E+01 -.467E+01 -.164E-03 0.601E-05 0.542E-04
0.252E+02 -.772E+02 -.181E+02 -.240E+02 0.826E+02 0.182E+02 -.112E+01 -.540E+01 -.169E+00 -.130E-03 0.747E-04 0.409E-04
0.759E+02 0.101E+01 0.358E+02 -.792E+02 -.201E+01 -.401E+02 0.326E+01 0.101E+01 0.434E+01 -.187E-03 0.452E-05 -.142E-04
-.275E+02 -.541E+01 0.877E+02 0.293E+02 0.704E+01 -.927E+02 -.189E+01 -.162E+01 0.502E+01 0.680E-04 0.429E-05 -.727E-04
-.210E+02 0.805E+02 0.281E+02 0.227E+02 -.856E+02 -.272E+02 -.172E+01 0.516E+01 -.882E+00 0.537E-04 -.746E-04 -.776E-04
0.506E+02 0.268E+02 0.439E+02 -.561E+02 -.267E+02 -.440E+02 0.558E+01 -.338E-01 0.129E+00 -.213E-04 -.426E-04 -.806E-04
-.361E+02 0.780E+02 -.222E+02 0.371E+02 -.835E+02 0.240E+02 -.954E+00 0.540E+01 -.165E+01 0.108E-03 -.621E-04 0.488E-04
-.500E+02 0.210E+02 0.611E+02 0.511E+02 -.207E+02 -.667E+02 -.102E+01 -.269E+00 0.550E+01 0.126E-03 -.218E-04 -.115E-03
-.683E+02 -.194E+02 -.354E+02 0.722E+02 0.232E+02 0.384E+02 -.371E+01 -.357E+01 -.269E+01 0.165E-03 0.258E-04 0.792E-04
0.407E+02 -.739E+02 0.146E+02 -.447E+02 0.772E+02 -.161E+02 0.394E+01 -.332E+01 0.147E+01 -.830E-04 0.630E-04 -.263E-04
-.168E+02 -.533E+02 -.614E+02 0.184E+02 0.549E+02 0.662E+02 -.161E+01 -.160E+01 -.487E+01 0.488E-05 0.386E-04 0.899E-04
-.429E+02 -.509E+02 0.383E+02 0.470E+02 0.517E+02 -.417E+02 -.409E+01 -.805E+00 0.343E+01 0.382E-04 0.409E-04 -.636E-04
-.979E+01 -.770E+02 0.613E+01 0.812E+01 0.817E+02 -.812E+01 0.166E+01 -.472E+01 0.198E+01 0.428E-04 0.108E-03 0.334E-06
-.115E+02 -.226E+02 -.792E+02 0.107E+02 0.227E+02 0.845E+02 0.775E+00 -.770E-01 -.528E+01 0.524E-04 0.485E-04 0.171E-03
-.782E+02 -.259E+02 -.568E+01 0.835E+02 0.257E+02 0.489E+01 -.529E+01 0.233E+00 0.799E+00 0.210E-03 0.498E-04 0.234E-04
0.750E+01 0.154E+02 -.869E+02 -.773E+01 -.154E+02 0.920E+02 0.249E+00 0.218E-01 -.523E+01 0.208E-05 -.145E-04 0.920E-04
0.301E+02 0.821E+02 -.357E+01 -.317E+02 -.869E+02 0.219E+01 0.161E+01 0.481E+01 0.140E+01 -.334E-04 -.734E-04 0.413E-05
0.301E+02 0.754E+02 -.103E+03 -.288E+02 -.729E+02 0.101E+03 -.134E+01 -.247E+01 0.221E+01 0.246E-04 -.341E-04 0.916E-04
0.153E+03 -.672E+02 0.198E+03 -.156E+03 0.699E+02 -.202E+03 0.353E+01 -.273E+01 0.437E+01 -.282E-03 -.129E-04 -.275E-03
0.223E+03 -.886E+02 -.713E+02 -.228E+03 0.919E+02 0.717E+02 0.520E+01 -.328E+01 -.402E+00 -.679E-03 0.153E-03 0.131E-03
-.296E+01 0.121E+03 0.217E+03 0.289E+00 -.125E+03 -.222E+03 0.260E+01 0.385E+01 0.455E+01 0.193E-03 -.345E-05 -.242E-03
-.205E+03 0.113E+03 -.145E+02 0.211E+03 -.114E+03 0.135E+02 -.652E+01 0.130E+01 0.558E+00 0.294E-03 -.121E-03 0.940E-04
-.929E+01 -.178E+03 -.176E+02 0.873E+01 0.175E+03 0.176E+02 0.574E+00 0.307E+01 0.240E-01 -.245E-04 0.117E-03 0.287E-04
-.103E+03 -.125E+03 -.852E+02 0.101E+03 0.123E+03 0.837E+02 0.158E+01 0.214E+01 0.159E+01 0.241E-03 0.214E-03 0.206E-03
-.207E+02 -.353E+02 -.734E+02 0.209E+02 0.364E+02 0.745E+02 -.358E+00 -.767E+00 -.119E+01 0.133E-03 -.550E-04 -.613E-05
-.668E+00 -.326E+02 -.473E+02 0.246E+01 0.345E+02 0.478E+02 -.173E+01 -.205E+01 -.459E+00 -.801E-04 0.549E-04 0.815E-05
0.662E+02 0.137E+03 0.145E+03 -.502E+02 -.166E+03 -.149E+03 -.160E+02 0.294E+02 0.345E+01 -.664E-03 0.231E-04 -.908E-03
0.123E+03 0.113E+03 -.203E+03 -.115E+03 -.140E+03 0.223E+03 -.801E+01 0.267E+02 -.195E+02 -.960E-03 0.100E-03 0.405E-03
-.167E+03 -.132E+03 0.167E+03 0.184E+03 0.161E+03 -.172E+03 -.169E+02 -.292E+02 0.493E+01 0.341E-03 0.377E-04 -.870E-03
-.109E+02 0.214E+03 -.162E+03 -.106E+02 -.235E+03 0.178E+03 0.222E+02 0.202E+02 -.165E+02 0.433E-03 -.501E-03 0.333E-03
-----------------------------------------------------------------------------------------------
-.104E+02 -.435E+02 0.832E+01 -.728E-13 0.000E+00 -.853E-13 0.105E+02 0.435E+02 -.831E+01 -.379E-03 0.492E-03 -.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.35229 6.62276 8.89023 -0.110761 -0.047635 -0.220608
14.79472 6.79169 9.80878 0.106554 0.038100 0.194124
15.16310 6.63579 8.23894 -0.022907 0.001705 0.026257
2.99387 7.76349 5.50072 -0.016147 -0.007068 0.002262
4.10315 9.16976 5.53211 0.007545 0.028703 -0.002138
4.39550 7.82716 4.39568 0.001114 -0.005365 -0.036932
2.18259 8.25005 9.86001 -0.024523 -0.000721 0.021311
2.98079 9.57937 8.97692 0.002719 0.017042 -0.003069
2.10264 8.30050 8.07688 -0.001394 0.001846 0.004433
8.36986 6.47580 4.41852 -0.004619 0.006213 0.044535
8.34666 5.12300 5.58924 -0.015652 0.042958 0.016244
6.89007 6.15658 5.38038 0.085525 0.016161 0.022252
10.61761 4.14791 8.59236 0.032135 -0.080902 0.157153
10.63275 5.23404 7.19045 0.105288 0.031732 -0.050285
11.11603 5.85841 8.78555 0.125366 0.222094 0.260199
4.91750 10.35797 7.56939 -0.029629 0.030902 -0.011807
6.06354 10.00917 8.87353 0.004291 -0.000100 0.000208
6.56954 9.84686 7.17409 0.000913 -0.005696 -0.001313
8.79648 9.31339 8.38420 -0.017079 -0.096540 -0.013061
8.97720 8.35981 9.87990 0.010121 0.000584 -0.051499
10.23330 8.29452 8.62432 -0.040124 0.035303 0.004845
6.46523 6.69160 9.62358 0.018089 0.003106 -0.092208
6.16893 5.67383 8.21401 0.030458 0.048216 0.012943
6.50857 6.68228 8.51721 -0.109655 -0.006996 0.052087
4.04830 8.07444 5.40959 -0.004371 -0.006671 0.003079
2.74790 8.50038 8.95081 0.005360 -0.009955 -0.013103
7.99655 6.15544 5.40405 -0.064437 -0.073408 -0.073073
10.43544 5.17857 8.27223 -0.850569 -0.107447 -0.414297
5.73491 9.68817 7.87327 0.018416 0.001390 0.001834
9.14469 8.35099 8.79003 0.095303 0.059230 0.056097
8.30956 6.86504 8.02333 -0.239137 0.359393 -0.062493
5.21772 7.88553 7.89581 0.064502 -0.140527 0.033828
4.86235 7.38182 6.34647 0.028876 -0.007573 0.104740
3.92104 7.69903 8.92669 0.101514 -0.016680 -0.064144
8.48852 7.06573 6.38360 0.025512 0.072687 -0.063079
9.03622 5.47406 8.52573 0.681404 -0.404081 0.154681
-----------------------------------------------------------------------------------
total drift: 0.010226 0.004849 0.007164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1337930383 eV
energy without entropy= -192.1687430369 energy(sigma->0) = -192.14544304
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.044 1.967 0.016 3.028
2 0.163 0.004 0.000 0.167
3 0.161 0.004 0.000 0.165
4 0.167 0.002 0.000 0.169
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.164 0.002 0.000 0.167
13 0.168 0.002 0.000 0.170
14 0.167 0.002 0.000 0.169
15 0.168 0.002 0.000 0.170
16 0.162 0.002 0.000 0.164
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.161 0.002 0.000 0.164
21 0.161 0.002 0.000 0.163
22 0.158 0.002 0.000 0.160
23 0.158 0.002 0.000 0.160
24 0.670 1.489 0.013 2.171
25 0.666 1.451 0.041 2.158
26 0.666 1.450 0.041 2.157
27 0.666 1.449 0.040 2.155
28 0.668 1.447 0.038 2.153
29 0.670 1.505 0.017 2.193
30 0.671 1.504 0.017 2.191
31 0.674 0.969 0.333 1.976
32 0.672 0.955 0.321 1.947
33 1.239 2.933 0.012 4.184
34 1.240 2.932 0.012 4.184
35 1.241 2.930 0.012 4.182
36 1.242 2.922 0.012 4.176
--------------------------------------------------
tot 15.64 25.95 0.93 42.52
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.019 0.522 -0.000 0.541
2 -0.004 0.000 0.000 -0.004
3 -0.004 0.000 0.000 -0.004
4 0.000 0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 -0.000
11 0.000 -0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 -0.000 -0.000 0.000
14 0.000 -0.000 -0.000 0.000
15 0.000 -0.000 -0.000 0.000
16 0.000 -0.000 -0.000 0.000
17 0.000 0.000 -0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 -0.000 0.000 0.000 -0.000
21 0.000 -0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 0.000 0.000 0.000
28 -0.000 -0.000 0.000 -0.000
29 -0.000 -0.000 0.000 -0.000
30 0.000 0.000 -0.000 0.000
31 -0.000 0.000 0.000 0.000
32 -0.000 -0.000 0.000 -0.000
33 0.000 0.000 -0.000 0.000
34 0.000 0.000 -0.000 0.000
35 0.000 0.000 -0.000 0.000
36 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.01 0.52 -0.00 0.53
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 225.281
User time (sec): 211.387
System time (sec): 13.893
Elapsed time (sec): 228.840
Maximum memory used (kb): 1498628.
Average memory used (kb): N/A
Minor page faults: 175653
Major page faults: 0
Voluntary context switches: 10445