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 2024.08.30 22:58:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.904 0.520 0.105- 14 2.34 3 2.35 19 2.35
2 0.878 0.245 0.435- 20 2.33 4 2.35 13 2.35
3 0.150 0.464 0.184- 8 2.31 17 2.32 1 2.35 7 2.52
4 0.129 0.291 0.344- 18 2.30 7 2.32 2 2.35 8 2.49
5 0.841 0.332 0.030- 23 2.33 14 2.35 7 2.36 10 2.37
6 0.952 0.424 0.512- 24 2.34 8 2.35 13 2.36 11 2.42
7 0.098 0.339 0.149- 4 2.32 21 2.33 5 2.36 3 2.52
8 0.189 0.414 0.375- 3 2.31 22 2.35 6 2.35 4 2.49
9 0.823 0.550 0.541- 27 2.36 11 2.36 24 2.53
10 0.787 0.248 0.878- 28 2.33 5 2.37 12 2.41 31 2.51
11 0.076 0.510 0.644- 25 2.34 9 2.36 16 2.38 6 2.42
12 0.041 0.212 0.765- 26 2.35 10 2.41 15 2.53
13 0.907 0.317 0.606- 31 2.33 2 2.35 6 2.36 15 2.40
14 0.872 0.441 0.945- 32 2.33 16 2.33 1 2.34 5 2.35
15 0.165 0.330 0.731- 29 2.35 16 2.39 13 2.40 26 2.46 12 2.53
16 0.119 0.439 0.819- 14 2.33 30 2.36 11 2.38 15 2.39
17 0.410 0.511 0.117- 19 2.28 3 2.32 30 2.34
18 0.380 0.251 0.435- 4 2.30 20 2.31 29 2.32
19 0.661 0.467 0.198- 17 2.28 24 2.29 1 2.35 23 2.53
20 0.631 0.297 0.351- 18 2.31 23 2.32 2 2.33
21 0.348 0.334 0.027- 7 2.33 30 2.37 23 2.37 26 2.38
22 0.434 0.434 0.501- 24 2.31 8 2.35 25 2.37 29 2.40
23 0.596 0.343 0.156- 20 2.32 5 2.33 21 2.37 19 2.53
24 0.699 0.457 0.407- 19 2.29 22 2.31 6 2.34 9 2.53
25 0.352 0.543 0.574- 35 1.24 11 2.34 27 2.37 22 2.37
26 0.283 0.248 0.881- 12 2.35 21 2.38 28 2.39 15 2.46
27 0.608 0.536 0.695- 32 2.34 9 2.36 25 2.37
28 0.539 0.214 0.770- 10 2.33 26 2.39 31 2.52
29 0.410 0.325 0.600- 18 2.32 15 2.35 31 2.36 22 2.40
30 0.373 0.444 0.941- 32 2.33 17 2.34 16 2.36 21 2.37
31 0.659 0.331 0.728- 13 2.33 29 2.36 32 2.37 10 2.51 28 2.52
32 0.625 0.440 0.820- 14 2.33 30 2.33 27 2.34 31 2.37
33 0.637 0.623 0.757-
34 0.506 0.640 0.457-
35 0.369 0.597 0.514- 25 1.24
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.903728390 0.519629040 0.104787140
0.877507140 0.244858040 0.434500590
0.149874820 0.463715980 0.183947920
0.129197390 0.291054290 0.343955540
0.841082620 0.331818770 0.030421950
0.952150500 0.423737660 0.511831600
0.098011450 0.338860210 0.149324250
0.189181250 0.414248710 0.374852130
0.823441020 0.550014620 0.541406030
0.787499140 0.247695590 0.878192340
0.076014430 0.510254430 0.643566090
0.041381060 0.211962750 0.764571080
0.907479000 0.316930860 0.606487100
0.872314790 0.441017430 0.944779520
0.165306960 0.329538030 0.730653430
0.119006270 0.439278600 0.818900640
0.410481060 0.511264550 0.117148450
0.380353380 0.250655190 0.434746370
0.661035230 0.467419150 0.198411670
0.631099320 0.296993730 0.351305510
0.347570860 0.334060900 0.027489190
0.433797460 0.433538550 0.501084320
0.596479060 0.343198140 0.155776680
0.698692360 0.456575900 0.407330040
0.352265020 0.542968740 0.573527430
0.283421390 0.247626470 0.880680560
0.608291280 0.536172310 0.694908490
0.539098230 0.213896090 0.770059330
0.409994720 0.324979000 0.600042010
0.373073210 0.444107830 0.940862020
0.659498930 0.330970470 0.727679470
0.624719130 0.439501930 0.820222980
0.636647300 0.623454650 0.757443110
0.506463600 0.639981790 0.456696890
0.369302510 0.596691710 0.514300320
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.90372839 0.51962904 0.10478714
0.87750714 0.24485804 0.43450059
0.14987482 0.46371598 0.18394792
0.12919739 0.29105429 0.34395554
0.84108262 0.33181877 0.03042195
0.95215050 0.42373766 0.51183160
0.09801145 0.33886021 0.14932425
0.18918125 0.41424871 0.37485213
0.82344102 0.55001462 0.54140603
0.78749914 0.24769559 0.87819234
0.07601443 0.51025443 0.64356609
0.04138106 0.21196275 0.76457108
0.90747900 0.31693086 0.60648710
0.87231479 0.44101743 0.94477952
0.16530696 0.32953803 0.73065343
0.11900627 0.43927860 0.81890064
0.41048106 0.51126455 0.11714845
0.38035338 0.25065519 0.43474637
0.66103523 0.46741915 0.19841167
0.63109932 0.29699373 0.35130551
0.34757086 0.33406090 0.02748919
0.43379746 0.43353855 0.50108432
0.59647906 0.34319814 0.15577668
0.69869236 0.45657590 0.40733004
0.35226502 0.54296874 0.57352743
0.28342139 0.24762647 0.88068056
0.60829128 0.53617231 0.69490849
0.53909823 0.21389609 0.77005933
0.40999472 0.32497900 0.60004201
0.37307321 0.44410783 0.94086202
0.65949893 0.33097047 0.72767947
0.62471913 0.43950193 0.82022298
0.63664730 0.62345465 0.75744311
0.50646360 0.63998179 0.45669689
0.36930251 0.59669171 0.51430032
position of ions in cartesian coordinates (Angst):
6.92536103 10.21751778 1.13560548
6.72442496 4.81466813 4.70879586
1.14850573 9.11809369 1.99349144
0.99005252 5.72302961 3.72753562
6.44530023 6.52458566 0.32969058
7.29642450 8.33199598 5.54685213
0.75107154 6.66304220 1.61826572
1.44971484 8.14541381 4.06236999
6.31011088 10.81499247 5.86735791
6.03468466 4.87046316 9.51719872
0.58250618 10.03318388 6.97449304
0.31710720 4.16784475 8.28585558
6.95410232 6.23184319 6.57265839
6.68463547 8.67176983 10.23882130
1.26676377 6.47973924 7.91828119
0.91195695 8.63757904 8.87463915
3.14555741 10.05304597 1.26956821
2.91468599 4.92865807 4.71145945
5.06557907 9.19090949 2.15023885
4.83617720 5.83981741 3.80718915
2.66347026 6.56867288 0.29790750
3.32423332 8.52471186 5.43038106
4.57087868 6.74833935 1.68819238
5.35414942 8.97769758 4.41434155
2.69944207 10.67644863 6.21546588
2.17188645 4.86910404 9.54416421
4.66139691 10.54280975 7.53090398
4.13116365 4.20586021 8.34533317
3.14183054 6.39009457 6.50281127
2.85889732 8.73253667 10.19636633
5.05380625 6.50790545 7.88605161
4.78728517 8.64197040 8.88896969
4.87869192 12.25905113 8.20860792
3.88108121 12.58402593 4.94934294
2.83000206 11.73280876 5.57360629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 4140 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6197021E+03 (-0.3904221E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12121.16599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71418211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01037192
eigenvalues EBANDS = -194.06867336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.70205564 eV
energy without entropy = 619.71242756 energy(sigma->0) = 619.70551295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.7038403E+03 (-0.6687003E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12121.16599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71418211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00312108
eigenvalues EBANDS = -897.92242840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.13820640 eV
energy without entropy = -84.14132748 energy(sigma->0) = -84.13924676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7796843E+02 (-0.7623053E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12121.16599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71418211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00510752
eigenvalues EBANDS = -975.89283995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.10663151 eV
energy without entropy = -162.11173903 energy(sigma->0) = -162.10833402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2846477E+01 (-0.2824494E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12121.16599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71418211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00054555
eigenvalues EBANDS = -978.73475537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.95310890 eV
energy without entropy = -164.95365445 energy(sigma->0) = -164.95329075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1344294E+00 (-0.1343611E+00)
number of electron 135.9999993 magnetization 30.5639926
augmentation part -6.8253983 magnetization 25.4695297
Broyden mixing:
rms(total) = 0.28617E+01 rms(broyden)= 0.28615E+01
rms(prec ) = 0.29805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12121.16599084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71418211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00030531
eigenvalues EBANDS = -978.86894452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.08753829 eV
energy without entropy = -165.08784360 energy(sigma->0) = -165.08764006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2496108E+02 (-0.5951948E+01)
number of electron 135.9999997 magnetization 25.6899291
augmentation part -6.9376177 magnetization 20.9949463
Broyden mixing:
rms(total) = 0.17765E+01 rms(broyden)= 0.17762E+01
rms(prec ) = 0.18521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12220.00154585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.68645803
PAW double counting = 6549.20110753 -5990.07577517
entropy T*S EENTRO = 0.02689428
eigenvalues EBANDS = -870.88167638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.12646028 eV
energy without entropy = -140.15335455 energy(sigma->0) = -140.13542503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4997550E+01 (-0.2416831E+01)
number of electron 135.9999996 magnetization 22.4660337
augmentation part -7.0472599 magnetization 17.9184227
Broyden mixing:
rms(total) = 0.12028E+01 rms(broyden)= 0.12024E+01
rms(prec ) = 0.12446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
1.3670 0.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12290.48778234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.24098472
PAW double counting = 10589.76150254 -10032.03268494
entropy T*S EENTRO = 0.02551892
eigenvalues EBANDS = -800.44547338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.12891057 eV
energy without entropy = -135.15442949 energy(sigma->0) = -135.13741688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2695082E+01 (-0.6976600E+00)
number of electron 135.9999995 magnetization 19.6794068
augmentation part -6.9187459 magnetization 13.9890744
Broyden mixing:
rms(total) = 0.85199E+00 rms(broyden)= 0.85162E+00
rms(prec ) = 0.89258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
1.3539 0.7701 0.7701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12314.21616328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.43486076
PAW double counting = 12509.47401981 -11952.06612556
entropy T*S EENTRO = 0.01091992
eigenvalues EBANDS = -777.88277632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.82399284 eV
energy without entropy = -137.83491276 energy(sigma->0) = -137.82763282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2809813E+01 (-0.1063568E+01)
number of electron 135.9999995 magnetization 16.1785668
augmentation part -6.8488841 magnetization 10.8488180
Broyden mixing:
rms(total) = 0.62511E+00 rms(broyden)= 0.62500E+00
rms(prec ) = 0.64445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.2221 0.8316 0.8316 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12333.13717873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.38541539
PAW double counting = 13795.80842542 -13238.59097569
entropy T*S EENTRO = 0.00995228
eigenvalues EBANDS = -760.62960685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.63380561 eV
energy without entropy = -140.64375789 energy(sigma->0) = -140.63712304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3496232E+01 (-0.4645981E+00)
number of electron 135.9999997 magnetization 14.5400874
augmentation part -6.9153585 magnetization 10.4120433
Broyden mixing:
rms(total) = 0.57169E+00 rms(broyden)= 0.57117E+00
rms(prec ) = 0.59849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.4215 0.9525 0.6909 0.6909 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12359.26767499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.75798251
PAW double counting = 15314.28275315 -14757.29937511
entropy T*S EENTRO = 0.01107391
eigenvalues EBANDS = -737.38982500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.13003719 eV
energy without entropy = -144.14111110 energy(sigma->0) = -144.13372849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3490846E+01 (-0.2923939E+00)
number of electron 135.9999996 magnetization 11.2456963
augmentation part -6.8782709 magnetization 6.8347241
Broyden mixing:
rms(total) = 0.40777E+00 rms(broyden)= 0.40760E+00
rms(prec ) = 0.41272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.6119 1.3836 0.6750 0.6750 0.7280 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12362.88154592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.13781980
PAW double counting = 15357.80436177 -14800.70944652
entropy T*S EENTRO = -0.00396443
eigenvalues EBANDS = -734.98346196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.62088351 eV
energy without entropy = -147.61691909 energy(sigma->0) = -147.61956204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5484343E+01 (-0.2816503E+00)
number of electron 135.9999996 magnetization 6.5151709
augmentation part -6.8759893 magnetization 3.1389287
Broyden mixing:
rms(total) = 0.32988E+00 rms(broyden)= 0.32981E+00
rms(prec ) = 0.33947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
3.3954 2.2399 0.7141 0.7141 0.8712 0.7651 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12368.02610733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.35960936
PAW double counting = 15194.66394773 -14637.35721895
entropy T*S EENTRO = -0.00447780
eigenvalues EBANDS = -732.31275392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.10522629 eV
energy without entropy = -153.10074849 energy(sigma->0) = -153.10373369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7205179E+01 (-0.6461158E+00)
number of electron 135.9999996 magnetization 4.6447152
augmentation part -6.8717139 magnetization 2.3443380
Broyden mixing:
rms(total) = 0.18477E+00 rms(broyden)= 0.18468E+00
rms(prec ) = 0.19720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
4.6609 2.3562 0.6999 0.6999 0.9493 0.9493 0.6406 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12370.49335468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.05550201
PAW double counting = 14792.29838681 -14234.73867471
entropy T*S EENTRO = -0.01752435
eigenvalues EBANDS = -732.59472984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.31040541 eV
energy without entropy = -160.29288106 energy(sigma->0) = -160.30456396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2599591E+01 (-0.2197565E+00)
number of electron 135.9999995 magnetization 3.4261114
augmentation part -6.8495159 magnetization 1.5789947
Broyden mixing:
rms(total) = 0.14297E+00 rms(broyden)= 0.14294E+00
rms(prec ) = 0.15869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
5.5239 2.3639 1.5221 0.7147 0.7147 0.8924 0.6705 0.6705 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12365.54045984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.84868231
PAW double counting = 14623.62134558 -14065.99519498
entropy T*S EENTRO = -0.01913403
eigenvalues EBANDS = -738.41886372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.90999596 eV
energy without entropy = -162.89086193 energy(sigma->0) = -162.90361795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1136242E+01 (-0.8477117E-01)
number of electron 135.9999995 magnetization 2.1365794
augmentation part -6.8590143 magnetization 0.8353806
Broyden mixing:
rms(total) = 0.96567E-01 rms(broyden)= 0.96521E-01
rms(prec ) = 0.11020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
6.7212 2.3513 2.0250 0.9808 0.9808 0.7129 0.7129 0.6330 0.6330 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12358.80508234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.72667552
PAW double counting = 14544.16078854 -13986.54869213
entropy T*S EENTRO = -0.01248401
eigenvalues EBANDS = -745.40508616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.04623827 eV
energy without entropy = -164.03375426 energy(sigma->0) = -164.04207693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7901926E+00 (-0.6079895E-01)
number of electron 135.9999995 magnetization 1.5829888
augmentation part -6.8754735 magnetization 0.7687488
Broyden mixing:
rms(total) = 0.73019E-01 rms(broyden)= 0.72985E-01
rms(prec ) = 0.82982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
7.3735 2.4637 1.9619 1.3254 0.7177 0.7177 0.7871 0.7871 0.6731 0.6731
0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12349.92112561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.52577443
PAW double counting = 14461.08549142 -13903.46586434
entropy T*S EENTRO = -0.00775734
eigenvalues EBANDS = -754.29239392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.83643087 eV
energy without entropy = -164.82867353 energy(sigma->0) = -164.83384509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3415778E+00 (-0.1754840E-01)
number of electron 135.9999995 magnetization 1.1587767
augmentation part -6.8720156 magnetization 0.5190653
Broyden mixing:
rms(total) = 0.49000E-01 rms(broyden)= 0.48995E-01
rms(prec ) = 0.56859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
7.8153 2.6433 1.7693 1.7693 0.7167 0.7167 0.9223 0.8082 0.8082 0.7356
0.5899 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12345.16714225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.94868162
PAW double counting = 14413.06847558 -13855.43476786
entropy T*S EENTRO = -0.00895276
eigenvalues EBANDS = -758.97793312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.17800869 eV
energy without entropy = -165.16905593 energy(sigma->0) = -165.17502444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2165225E+00 (-0.8617613E-02)
number of electron 135.9999995 magnetization 0.6907949
augmentation part -6.8682427 magnetization 0.2545753
Broyden mixing:
rms(total) = 0.35896E-01 rms(broyden)= 0.35890E-01
rms(prec ) = 0.41876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
8.3968 2.6680 2.6680 1.3907 1.3907 0.7202 0.7202 0.7795 0.7795 0.6916
0.6916 0.5934 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12340.51059960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25886875
PAW double counting = 14388.47219441 -13830.84870443
entropy T*S EENTRO = -0.00679693
eigenvalues EBANDS = -763.53274922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.39453116 eV
energy without entropy = -165.38773424 energy(sigma->0) = -165.39226552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1721347E+00 (-0.5857482E-02)
number of electron 135.9999995 magnetization 0.4477791
augmentation part -6.8708662 magnetization 0.2204831
Broyden mixing:
rms(total) = 0.24039E-01 rms(broyden)= 0.24032E-01
rms(prec ) = 0.28142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
8.9500 2.9505 2.9505 1.5638 1.5638 0.7164 0.7164 0.8544 0.8544 0.7315
0.7315 0.6627 0.5974 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12336.37556393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49836025
PAW double counting = 14410.05373596 -13852.45613231
entropy T*S EENTRO = -0.00360172
eigenvalues EBANDS = -767.57773701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.56666590 eV
energy without entropy = -165.56306418 energy(sigma->0) = -165.56546533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1178116E+00 (-0.1806212E-02)
number of electron 135.9999995 magnetization 0.2099990
augmentation part -6.8735283 magnetization 0.1022387
Broyden mixing:
rms(total) = 0.16642E-01 rms(broyden)= 0.16627E-01
rms(prec ) = 0.19995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
9.3435 3.1954 3.1954 1.8419 1.2906 1.2906 0.7165 0.7165 0.8059 0.8059
0.7465 0.7465 0.5807 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12334.70114135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62440836
PAW double counting = 14425.84129125 -13868.25170538
entropy T*S EENTRO = 0.00083660
eigenvalues EBANDS = -769.24034356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.68447745 eV
energy without entropy = -165.68531406 energy(sigma->0) = -165.68475632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1240160E+00 (-0.2117351E-02)
number of electron 135.9999995 magnetization 0.1308779
augmentation part -6.8750126 magnetization 0.1365701
Broyden mixing:
rms(total) = 0.12645E-01 rms(broyden)= 0.12642E-01
rms(prec ) = 0.14917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
9.4687 3.1695 3.1695 2.3156 1.3672 1.3672 0.7150 0.7150 0.8479 0.8479
0.8091 0.6416 0.6416 0.6007 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12331.69485147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80577506
PAW double counting = 14414.38474701 -13856.79681143
entropy T*S EENTRO = 0.00386717
eigenvalues EBANDS = -772.19066305
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.80849347 eV
energy without entropy = -165.81236065 energy(sigma->0) = -165.80978253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4861923E-01 (-0.4179255E-03)
number of electron 135.9999995 magnetization 0.0532399
augmentation part -6.8733932 magnetization 0.0822238
Broyden mixing:
rms(total) = 0.76199E-02 rms(broyden)= 0.76165E-02
rms(prec ) = 0.91999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
9.6066 3.6934 2.7915 2.6168 1.4507 1.4507 1.0108 0.7156 0.7156 0.8358
0.8358 0.6824 0.6824 0.5997 0.5997 0.6124 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12330.61378321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87257245
PAW double counting = 14404.55055400 -13846.96011819
entropy T*S EENTRO = 0.00427793
eigenvalues EBANDS = -773.25646413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.85711271 eV
energy without entropy = -165.86139063 energy(sigma->0) = -165.85853868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4706904E-01 (-0.2387816E-03)
number of electron 135.9999995 magnetization -0.0084971
augmentation part -6.8727190 magnetization 0.0502035
Broyden mixing:
rms(total) = 0.60228E-02 rms(broyden)= 0.60219E-02
rms(prec ) = 0.70625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
9.7051 4.0884 2.8138 2.2509 2.0787 1.2585 1.2585 0.7146 0.7146 0.8333
0.8333 0.8036 0.6766 0.6766 0.6147 0.6147 0.5750 0.5750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12329.73168082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92602034
PAW double counting = 14407.50653370 -13849.91915967
entropy T*S EENTRO = 0.00519110
eigenvalues EBANDS = -774.13003908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.90418174 eV
energy without entropy = -165.90937284 energy(sigma->0) = -165.90591211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2621617E-01 (-0.1356743E-03)
number of electron 135.9999995 magnetization -0.0340205
augmentation part -6.8728347 magnetization 0.0418612
Broyden mixing:
rms(total) = 0.35875E-02 rms(broyden)= 0.35864E-02
rms(prec ) = 0.44526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
9.7536 4.0811 3.1677 2.3337 2.3337 1.2772 1.2772 1.0709 0.8535 0.8535
0.7151 0.7151 0.7332 0.7332 0.6044 0.6033 0.6033 0.5814 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12328.98655916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95754005
PAW double counting = 14412.48247720 -13854.89839739
entropy T*S EENTRO = 0.00557782
eigenvalues EBANDS = -774.86694969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.93039791 eV
energy without entropy = -165.93597573 energy(sigma->0) = -165.93225718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1274772E-01 (-0.8059101E-04)
number of electron 135.9999995 magnetization -0.0483624
augmentation part -6.8733058 magnetization 0.0345102
Broyden mixing:
rms(total) = 0.29029E-02 rms(broyden)= 0.28977E-02
rms(prec ) = 0.35106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
9.7747 4.4740 2.8585 2.8585 2.3216 1.3059 1.3059 1.2555 0.8753 0.8753
0.7152 0.7152 0.8105 0.8105 0.6496 0.6496 0.5959 0.5959 0.5653 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12328.64231034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96820686
PAW double counting = 14414.30771625 -13856.72289561
entropy T*S EENTRO = 0.00626753
eigenvalues EBANDS = -775.21470997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.94314563 eV
energy without entropy = -165.94941316 energy(sigma->0) = -165.94523480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5738968E-02 (-0.3773489E-04)
number of electron 135.9999995 magnetization -0.0619484
augmentation part -6.8734549 magnetization 0.0214717
Broyden mixing:
rms(total) = 0.18380E-02 rms(broyden)= 0.18373E-02
rms(prec ) = 0.22606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
9.8371 5.1822 3.1709 3.1709 2.1134 1.7123 1.2129 1.2129 0.7153 0.7153
0.8557 0.8557 1.0113 0.9912 0.7050 0.7050 0.5998 0.6014 0.6014 0.5693
0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12328.24568534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97795344
PAW double counting = 14414.78126741 -13857.19592309
entropy T*S EENTRO = 0.00632905
eigenvalues EBANDS = -775.60791254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.94888459 eV
energy without entropy = -165.95521365 energy(sigma->0) = -165.95099428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2779973E-02 (-0.2694234E-04)
number of electron 135.9999995 magnetization -0.0660458
augmentation part -6.8733516 magnetization 0.0177931
Broyden mixing:
rms(total) = 0.82213E-03 rms(broyden)= 0.82142E-03
rms(prec ) = 0.11188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
9.8978 5.8814 3.2332 3.2332 2.1434 1.9381 1.4146 1.2001 1.2001 0.7152
0.7152 0.8602 0.8602 0.9439 0.7445 0.7445 0.6863 0.6029 0.6029 0.5961
0.5666 0.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12327.89681392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98500951
PAW double counting = 14413.91855100 -13856.33254092
entropy T*S EENTRO = 0.00632100
eigenvalues EBANDS = -775.95316557
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95166457 eV
energy without entropy = -165.95798557 energy(sigma->0) = -165.95377157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5707083E-03 (-0.7182171E-05)
number of electron 135.9999995 magnetization -0.0684322
augmentation part -6.8732077 magnetization 0.0152094
Broyden mixing:
rms(total) = 0.74286E-03 rms(broyden)= 0.74199E-03
rms(prec ) = 0.95963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
9.9069 6.3904 3.3998 3.3998 2.4390 1.8035 1.8035 1.1731 1.1731 0.7153
0.7153 0.8809 0.8809 0.8642 0.8642 0.8609 0.6800 0.6800 0.6048 0.5957
0.5957 0.5662 0.5662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12327.76974871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98607587
PAW double counting = 14414.18626336 -13856.60024618
entropy T*S EENTRO = 0.00638443
eigenvalues EBANDS = -776.07980566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95223528 eV
energy without entropy = -165.95861970 energy(sigma->0) = -165.95436342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2161191E-03 (-0.3577348E-05)
number of electron 135.9999995 magnetization -0.0690162
augmentation part -6.8732856 magnetization 0.0139371
Broyden mixing:
rms(total) = 0.33973E-03 rms(broyden)= 0.33852E-03
rms(prec ) = 0.51873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
9.9309 6.8312 3.4989 3.4989 2.5366 1.9014 1.9014 1.1618 1.1618 1.2373
0.7153 0.7153 0.8534 0.8534 0.9205 0.9205 0.7102 0.7102 0.5657 0.5657
0.6251 0.6251 0.5989 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12327.64382693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98722646
PAW double counting = 14414.36544173 -13856.77967992
entropy T*S EENTRO = 0.00642319
eigenvalues EBANDS = -776.20457635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95245139 eV
energy without entropy = -165.95887458 energy(sigma->0) = -165.95459246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4125767E-04 (-0.1302606E-05)
number of electron 135.9999995 magnetization -0.0690077
augmentation part -6.8733301 magnetization 0.0135144
Broyden mixing:
rms(total) = 0.22385E-03 rms(broyden)= 0.22278E-03
rms(prec ) = 0.34563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
9.9399 7.1084 3.5713 3.5713 2.6367 2.2562 1.7974 1.5875 1.1744 1.1744
0.7153 0.7153 0.8553 0.8553 0.9245 0.9245 0.8168 0.7045 0.7045 0.5659
0.5659 0.6106 0.6106 0.5980 0.5980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12327.58294898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98740175
PAW double counting = 14414.28878214 -13856.70303469
entropy T*S EENTRO = 0.00645696
eigenvalues EBANDS = -776.26533968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95249265 eV
energy without entropy = -165.95894961 energy(sigma->0) = -165.95464497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.7301158E-05 (-0.3263102E-06)
number of electron 135.9999995 magnetization -0.0690077
augmentation part -6.8733301 magnetization 0.0135144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8858.20320566
-Hartree energ DENC = -12327.55407636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98738108
PAW double counting = 14414.24726356 -13856.66150425
entropy T*S EENTRO = 0.00645450
eigenvalues EBANDS = -776.29424967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95249995 eV
energy without entropy = -165.95895445 energy(sigma->0) = -165.95465145
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -89.2751 2 -89.4700 3 -89.7177 4 -89.7393 5 -89.6421
6 -89.9461 7 -89.8877 8 -89.8930 9 -89.8625 10 -89.8654
11 -90.0021 12 -89.8101 13 -89.9706 14 -89.4885 15 -89.9046
16 -89.8557 17 -89.4414 18 -89.5389 19 -89.7190 20 -89.9166
21 -89.8073 22 -89.5743 23 -89.8008 24 -89.9893 25 -89.7644
26 -89.8177 27 -89.6098 28 -89.7781 29 -89.9669 30 -89.6320
31 -89.9111 32 -89.6275 33 -36.1396 34 -39.4237 35 -77.6317
E-fermi : -0.6493 XC(G=0): -4.5169 alpha+bet : -4.7798
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1086 1.00000
2 -12.6120 1.00000
3 -11.6633 1.00000
4 -11.6099 1.00000
5 -11.1737 1.00000
6 -10.6062 1.00000
7 -10.3903 1.00000
8 -10.2983 1.00000
9 -10.1160 1.00000
10 -10.0906 1.00000
11 -9.7811 1.00000
12 -9.4330 1.00000
13 -9.2607 1.00000
14 -9.2091 1.00000
15 -8.7093 1.00000
16 -8.6086 1.00000
17 -8.5741 1.00000
18 -8.3995 1.00000
19 -8.1538 1.00000
20 -7.8494 1.00000
21 -7.7401 1.00000
22 -7.6328 1.00000
23 -7.2085 1.00000
24 -7.0655 1.00000
25 -6.6764 1.00000
26 -6.6204 1.00000
27 -6.5259 1.00000
28 -6.4314 1.00000
29 -6.2473 1.00000
30 -6.1375 1.00000
31 -6.0150 1.00000
32 -5.5399 1.00000
33 -4.9744 1.00000
34 -4.8744 1.00000
35 -4.6614 1.00000
36 -4.4664 1.00000
37 -4.2441 1.00000
38 -3.9951 1.00000
39 -3.7985 1.00000
40 -3.7415 1.00000
41 -3.6591 1.00000
42 -3.5824 1.00000
43 -3.4023 1.00000
44 -3.3017 1.00000
45 -3.2305 1.00000
46 -3.1964 1.00000
47 -3.0489 1.00000
48 -2.8962 1.00000
49 -2.8247 1.00000
50 -2.7852 1.00000
51 -2.7130 1.00000
52 -2.6455 1.00000
53 -2.4113 1.00000
54 -2.2158 1.00000
55 -2.2122 1.00000
56 -2.1125 1.00000
57 -1.9050 1.00000
58 -1.8742 1.00000
59 -1.7744 1.00000
60 -1.6086 1.00000
61 -1.5069 1.00000
62 -1.4252 1.00000
63 -1.2918 1.00003
64 -1.2110 1.00026
65 -1.0331 1.01030
66 -1.0019 1.01589
67 -0.9390 1.02987
68 -0.7494 0.87037
69 -0.6644 0.56350
70 -0.5072 0.03650
71 -0.1322 -0.00078
72 0.2984 -0.00000
73 0.5128 -0.00000
74 0.6413 -0.00000
75 0.8227 -0.00000
76 0.9951 -0.00000
77 1.0753 -0.00000
78 1.2070 -0.00000
79 1.2100 -0.00000
80 1.3586 -0.00000
81 1.4455 -0.00000
82 1.4779 -0.00000
83 1.5783 -0.00000
84 1.7054 -0.00000
85 1.8644 -0.00000
86 1.8727 -0.00000
87 2.0251 -0.00000
88 2.0613 -0.00000
89 2.0956 -0.00000
90 2.2404 -0.00000
91 2.2959 -0.00000
92 2.4258 -0.00000
93 2.5105 -0.00000
94 2.6334 -0.00000
95 2.7305 -0.00000
96 2.7733 -0.00000
97 2.9104 -0.00000
98 3.0257 -0.00000
99 3.1795 -0.00000
100 3.2532 -0.00000
101 3.4022 -0.00000
102 3.4723 -0.00000
103 3.5389 -0.00000
104 3.6948 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1083 1.00000
2 -12.1497 1.00000
3 -11.9736 1.00000
4 -11.2548 1.00000
5 -11.1799 1.00000
6 -11.0283 1.00000
7 -10.9816 1.00000
8 -10.6429 1.00000
9 -10.4662 1.00000
10 -9.8525 1.00000
11 -9.6959 1.00000
12 -9.5778 1.00000
13 -9.5457 1.00000
14 -8.8743 1.00000
15 -8.7534 1.00000
16 -8.5124 1.00000
17 -8.3852 1.00000
18 -8.2455 1.00000
19 -8.0441 1.00000
20 -7.8763 1.00000
21 -7.0966 1.00000
22 -6.9912 1.00000
23 -6.8857 1.00000
24 -6.6198 1.00000
25 -6.5200 1.00000
26 -6.4579 1.00000
27 -6.4149 1.00000
28 -6.1222 1.00000
29 -5.9339 1.00000
30 -5.9022 1.00000
31 -5.7453 1.00000
32 -5.4895 1.00000
33 -5.0542 1.00000
34 -4.8982 1.00000
35 -4.7814 1.00000
36 -4.5746 1.00000
37 -4.4905 1.00000
38 -4.4252 1.00000
39 -4.3010 1.00000
40 -4.2393 1.00000
41 -4.0720 1.00000
42 -3.9129 1.00000
43 -3.8138 1.00000
44 -3.7566 1.00000
45 -3.7083 1.00000
46 -3.5971 1.00000
47 -3.4292 1.00000
48 -3.2824 1.00000
49 -3.0435 1.00000
50 -2.9938 1.00000
51 -2.8420 1.00000
52 -2.7338 1.00000
53 -2.6987 1.00000
54 -2.6295 1.00000
55 -2.2518 1.00000
56 -2.1249 1.00000
57 -2.0434 1.00000
58 -1.8640 1.00000
59 -1.8346 1.00000
60 -1.8073 1.00000
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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
19.115 26.673 -0.004 0.002 0.001 -0.008 0.004 0.001
26.673 37.225 -0.006 0.003 0.001 -0.011 0.006 0.001
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0.001 0.001 -0.000 0.000 4.282 -0.001 0.000 7.984
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0.004 0.006 -0.001 7.983 0.000 -0.001 14.896 0.001
0.001 0.001 -0.001 0.000 7.984 -0.002 0.001 14.898
pseudopotential strength for first ion, spin component: 2
19.115 26.673 -0.004 0.002 0.001 -0.008 0.004 0.001
26.673 37.225 -0.006 0.003 0.001 -0.011 0.006 0.001
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-0.008 -0.011 7.983 -0.000 -0.001 14.896 -0.001 -0.002
0.004 0.006 -0.000 7.983 0.000 -0.001 14.896 0.001
0.001 0.001 -0.001 0.000 7.984 -0.002 0.001 14.898
total augmentation occupancy for first ion, spin component: 1
5.018 -1.841 -1.449 0.054 -0.058 0.451 -0.008 0.019
-1.841 0.930 1.096 -0.056 0.050 -0.267 0.007 -0.012
-1.449 1.096 2.237 0.180 0.088 -0.445 -0.051 -0.016
0.054 -0.056 0.180 2.461 0.005 -0.052 -0.526 -0.009
-0.058 0.050 0.088 0.005 2.713 -0.016 -0.009 -0.625
0.451 -0.267 -0.445 -0.052 -0.016 0.100 0.014 0.003
-0.008 0.007 -0.051 -0.526 -0.009 0.014 0.119 0.004
0.019 -0.012 -0.016 -0.009 -0.625 0.003 0.004 0.151
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.002 -0.001 -0.001 -0.000 0.000 0.000
0.001 0.002 0.007 -0.005 0.002 -0.001 0.001 -0.000
-0.000 -0.001 -0.005 -0.001 0.003 0.001 0.000 -0.000
0.000 -0.001 0.002 0.003 -0.005 -0.000 -0.000 0.001
-0.000 -0.000 -0.001 0.001 -0.000 0.000 -0.000 0.000
0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.76345 24.76345 24.76345
Ewald 11410.85212-13383.84106 10831.17985 69.72469 -171.98576 62.68870
Hartree 11966.75791-11209.12991 11569.86577 11.86256 -50.04777 19.47386
E(xc) -438.35810 -438.42520 -438.21751 -0.16074 0.53507 0.18623
Local -25062.25395 22954.35314-24065.08658 -80.47475 204.75467 -81.57472
n-local 1249.93506 1210.99957 1226.56824 10.17964 -15.44624 2.08019
augment -187.91309 -184.02091 -185.78753 -1.24846 1.00934 0.86481
Kinetic 1039.68183 1051.56111 1059.18408 -11.08259 10.64562 -12.54833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4652305 26.2601763 22.4697697 -1.1996403 -20.5350638 -8.8292580
in kB 3.3999047 25.7651246 22.0461740 -1.1770249 -20.1479407 -8.6628106
external PRESSURE = 17.0704011 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.414E+01 -.262E+03 0.290E+01 0.403E+01 0.263E+03 -.373E+01 -.522E-01 -.974E+00 0.765E+00 -.303E-04 0.363E-03 0.173E-03
0.445E+01 0.278E+03 0.254E+02 -.460E+01 -.279E+03 -.254E+02 0.247E+00 0.903E+00 0.281E-02 -.289E-05 -.339E-03 0.271E-03
0.639E+01 -.149E+03 0.242E+01 -.604E+01 0.149E+03 -.165E+01 -.390E+00 -.164E+00 -.554E+00 -.396E-03 0.429E-03 0.401E-03
0.269E+01 0.205E+03 0.284E+02 -.293E+01 -.204E+03 -.282E+02 -.117E+00 -.480E+00 -.439E+00 -.436E-03 -.916E-04 0.305E-04
-.290E+01 0.135E+03 -.198E+02 0.228E+01 -.133E+03 0.195E+02 0.665E+00 -.242E+01 0.326E+00 0.687E-04 -.628E-04 -.323E-04
0.522E+01 -.485E+02 0.136E+02 -.440E+01 0.465E+02 -.135E+02 -.757E+00 0.201E+01 -.176E+00 -.880E-04 0.571E-03 -.110E-04
0.989E+01 0.123E+03 -.159E+01 -.869E+01 -.123E+03 0.101E+01 -.119E+01 0.834E+00 0.645E+00 -.108E-03 -.123E-03 -.306E-04
-.133E+01 -.401E+02 0.228E+02 0.118E+01 0.415E+02 -.225E+02 0.392E-01 -.154E+01 -.349E+00 -.222E-03 0.685E-03 0.227E-03
-.188E+02 -.270E+03 0.244E+02 0.181E+02 0.271E+03 -.245E+02 0.330E+00 -.129E+01 -.216E+00 -.220E-03 0.890E-03 -.181E-03
-.371E+01 0.251E+03 -.491E+02 0.280E+01 -.252E+03 0.488E+02 0.877E+00 0.876E+00 0.331E+00 -.112E-03 -.350E-03 -.267E-03
0.146E+02 -.208E+03 -.377E+02 -.129E+02 0.208E+03 0.365E+02 -.191E+01 -.388E-01 0.109E+01 -.395E-04 0.781E-03 -.298E-03
0.377E+01 0.300E+03 0.448E+01 -.302E+01 -.303E+03 -.675E+01 -.756E+00 0.273E+01 0.227E+01 -.753E-04 -.401E-03 -.237E-03
0.227E+01 0.142E+03 0.957E+01 -.375E+01 -.140E+03 -.113E+02 0.145E+01 -.135E+01 0.166E+01 -.129E-03 -.127E-03 -.796E-04
-.253E+01 -.111E+03 -.443E+01 0.206E+01 0.110E+03 0.524E+01 0.420E+00 0.501E+00 -.747E+00 0.198E-04 0.470E-03 -.137E-03
0.363E+00 0.101E+03 -.811E+01 0.971E+00 -.100E+03 0.706E+01 -.130E+01 -.744E+00 0.104E+01 0.646E-05 0.183E-04 -.115E-03
0.466E+00 -.106E+03 -.167E+02 -.113E+01 0.105E+03 0.179E+02 0.702E+00 0.701E+00 -.123E+01 -.512E-04 0.468E-03 -.261E-03
-.647E-01 -.249E+03 0.522E+01 -.627E+00 0.249E+03 -.548E+01 0.258E-02 -.276E-01 -.144E-01 0.786E-04 -.161E-03 0.182E-03
0.106E+00 0.277E+03 0.230E+02 0.622E+00 -.276E+03 -.231E+02 -.311E+00 -.695E+00 0.129E+00 0.395E-04 -.215E-03 0.267E-03
-.430E+01 -.143E+03 0.450E+01 0.465E+01 0.143E+03 -.472E+01 0.231E+00 -.122E+01 0.219E-01 0.396E-03 0.604E-03 0.332E-03
-.609E+01 0.177E+03 0.268E+02 0.566E+01 -.178E+03 -.262E+02 0.453E+00 0.122E+01 -.606E+00 0.357E-03 -.552E-04 0.198E-03
-.766E+01 0.130E+03 -.172E+02 0.669E+01 -.128E+03 0.168E+02 0.881E+00 -.190E+01 0.388E+00 -.855E-04 -.255E-03 -.119E-03
-.662E+01 -.485E+02 0.127E+02 0.536E+01 0.499E+02 -.124E+02 0.105E+01 -.180E+01 -.397E+00 0.937E-04 0.777E-03 0.212E-03
0.608E+01 0.112E+03 -.676E+01 -.417E+01 -.112E+03 0.664E+01 -.157E+01 0.106E+01 0.163E+00 0.112E-03 -.129E-03 -.918E-04
-.976E+01 -.106E+03 0.312E+02 0.836E+01 0.106E+03 -.317E+02 0.149E+01 0.209E+00 0.769E+00 0.103E-03 0.861E-03 0.334E-03
0.409E+02 -.665E+02 -.106E+03 -.368E+02 0.788E+02 0.989E+02 -.719E+01 -.422E+02 0.260E+02 0.237E-03 0.137E-02 -.490E-03
-.337E+01 0.252E+03 -.504E+02 0.301E+01 -.253E+03 0.498E+02 0.396E+00 0.746E+00 0.571E+00 0.928E-04 -.349E-03 -.102E-03
-.204E+02 -.227E+03 -.602E+02 0.183E+02 0.226E+03 0.567E+02 0.243E+01 0.299E+01 0.444E+01 0.215E-04 0.657E-03 -.608E-03
0.467E+01 0.298E+03 0.420E+01 -.422E+01 -.300E+03 -.640E+01 -.421E+00 0.215E+01 0.217E+01 0.108E-03 -.344E-03 -.200E-03
-.243E+01 0.126E+03 0.666E+01 0.141E+01 -.126E+03 -.774E+01 0.908E+00 0.462E-01 0.123E+01 0.125E-03 0.154E-03 0.281E-03
0.265E+01 -.120E+03 -.309E+01 -.182E+01 0.118E+03 0.405E+01 -.726E+00 0.113E+01 -.110E+01 0.671E-04 0.254E-03 -.437E-03
0.109E+01 0.974E+02 -.719E+01 -.140E+00 -.970E+02 0.544E+01 -.888E+00 -.403E+00 0.178E+01 -.242E-04 -.733E-04 -.138E-03
-.941E+00 -.942E+02 -.125E+02 0.948E+00 0.949E+02 0.141E+02 0.119E+00 -.597E+00 -.146E+01 -.203E-04 0.442E-03 -.354E-03
-.467E+01 -.813E+02 -.172E+02 0.460E+01 0.803E+02 0.172E+02 -.156E+00 -.139E+01 -.484E+00 -.753E-05 -.535E-04 -.279E-03
-.271E+02 -.928E+02 0.252E+02 0.257E+02 0.914E+02 -.242E+02 -.684E+00 -.721E+00 0.511E+00 -.827E-04 -.163E-03 0.224E-03
0.188E+02 -.515E+03 0.937E+02 -.214E+02 0.572E+03 -.126E+03 0.819E+01 -.246E+02 0.121E+02 0.826E-03 0.214E-02 -.649E-03
-----------------------------------------------------------------------------------------------
-.247E+01 0.665E+02 -.506E+02 0.355E-14 0.000E+00 0.568E-13 0.246E+01 -.665E+02 0.506E+02 0.621E-03 0.864E-02 -.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.92536 10.21752 1.13561 -0.163264 0.183519 -0.058694
6.72442 4.81467 4.70880 0.094647 -0.066349 0.019598
1.14851 9.11809 1.99349 -0.044603 -0.117924 0.214564
0.99005 5.72303 3.72754 -0.363396 0.347958 -0.203204
6.44530 6.52459 0.32969 0.046472 -0.050198 0.055193
7.29642 8.33200 5.54685 0.068623 -0.003117 -0.115009
0.75107 6.66304 1.61827 0.012836 -0.029928 0.063937
1.44971 8.14541 4.06237 -0.108075 -0.171264 -0.014384
6.31011 10.81499 5.86736 -0.368222 -0.039887 -0.238155
6.03468 4.87046 9.51720 -0.029654 -0.038795 0.000931
0.58251 10.03318 6.97449 -0.207950 -0.047558 -0.053029
0.31711 4.16784 8.28586 -0.007905 0.008197 0.006883
6.95410 6.23184 6.57266 -0.028060 -0.038320 -0.023491
6.68464 8.67177 10.23882 -0.049570 -0.018921 0.061836
1.26676 6.47974 7.91828 0.034412 0.071272 -0.004045
0.91196 8.63758 8.87464 0.042776 -0.081588 -0.010122
3.14556 10.05305 1.26957 -0.688599 0.572069 -0.275721
2.91469 4.92866 4.71146 0.416838 -0.414550 0.052939
5.06558 9.19091 2.15024 0.588532 -0.849229 -0.197009
4.83618 5.83982 3.80719 0.029208 0.174343 -0.046786
2.66347 6.56867 0.29791 -0.094843 0.099936 0.046951
3.32423 8.52471 5.43038 -0.211212 -0.442970 -0.128460
4.57088 6.74834 1.68819 0.332912 0.369768 0.041935
5.35415 8.97770 4.41434 0.079269 -0.058650 0.312894
2.69944 10.67645 6.21547 -3.102321 -29.826586 18.802142
2.17189 4.86910 9.54416 0.038156 -0.073884 0.021379
4.66140 10.54281 7.53090 0.273916 2.126926 0.990268
4.13116 4.20586 8.34533 0.021803 -0.009709 -0.030772
3.14183 6.39009 6.50281 -0.113832 0.288687 0.155248
2.85890 8.73254 10.19637 0.100961 -0.073647 -0.137422
5.05381 6.50791 7.88605 0.059139 -0.005666 0.036992
4.78729 8.64197 8.88897 0.126251 0.129295 0.190619
4.87869 12.25905 8.20861 -0.223885 -2.341345 -0.465031
3.88108 12.58403 4.94934 -2.093578 -2.083468 1.500892
2.83000 11.73281 5.57361 5.532219 32.511587 -20.573866
-----------------------------------------------------------------------------------
total drift: -0.010282 0.012504 -0.005943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -165.9524999531 eV
energy without entropy= -165.9589544497 energy(sigma->0) = -165.95465145
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.801 0.820 0.048 1.669
2 0.791 0.824 0.048 1.663
3 0.746 0.886 0.067 1.698
4 0.742 0.899 0.064 1.704
5 0.744 0.906 0.066 1.716
6 0.755 0.882 0.075 1.713
7 0.747 0.879 0.067 1.693
8 0.755 0.869 0.071 1.696
9 0.797 0.786 0.048 1.632
10 0.762 0.845 0.060 1.667
11 0.750 0.879 0.061 1.690
12 0.840 0.731 0.048 1.618
13 0.742 0.877 0.079 1.698
14 0.738 0.919 0.074 1.731
15 0.736 0.902 0.070 1.708
16 0.735 0.904 0.062 1.701
17 0.785 0.851 0.051 1.687
18 0.783 0.848 0.052 1.684
19 0.741 0.898 0.067 1.706
20 0.764 0.843 0.054 1.662
21 0.748 0.888 0.068 1.704
22 0.753 0.911 0.065 1.729
23 0.737 0.889 0.061 1.687
24 0.741 0.887 0.067 1.695
25 0.788 1.258 0.551 2.597
26 0.762 0.852 0.060 1.674
27 0.740 0.868 0.059 1.667
28 0.835 0.740 0.047 1.622
29 0.746 0.870 0.079 1.695
30 0.737 0.910 0.070 1.718
31 0.730 0.913 0.071 1.714
32 0.730 0.933 0.064 1.727
33 0.119 0.000 0.000 0.119
34 0.084 0.001 0.000 0.084
35 1.287 3.084 0.015 4.385
--------------------------------------------------
tot 25.79 31.25 2.51 59.55
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 0.000
2 -0.002 -0.009 0.000 -0.011
3 -0.000 -0.000 -0.000 -0.001
4 -0.000 -0.002 -0.000 -0.002
5 -0.000 -0.001 -0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 0.000 -0.001 -0.000 -0.001
8 -0.000 -0.000 -0.000 -0.001
9 -0.006 -0.011 0.000 -0.016
10 -0.000 -0.001 -0.000 -0.001
11 -0.001 -0.006 -0.000 -0.007
12 -0.000 -0.003 -0.000 -0.003
13 -0.000 -0.001 -0.000 -0.001
14 0.000 -0.003 -0.000 -0.003
15 -0.000 -0.001 -0.000 -0.002
16 -0.000 -0.004 -0.000 -0.004
17 -0.002 -0.014 0.000 -0.017
18 -0.003 -0.016 0.000 -0.019
19 -0.001 -0.001 -0.000 -0.002
20 0.000 -0.002 -0.000 -0.002
21 -0.000 -0.003 -0.000 -0.003
22 0.000 -0.002 -0.000 -0.003
23 -0.000 -0.004 -0.000 -0.004
24 0.000 0.002 -0.000 0.002
25 0.002 0.001 -0.002 0.001
26 0.000 -0.002 -0.000 -0.002
27 -0.000 -0.002 -0.000 -0.002
28 -0.001 -0.002 -0.000 -0.003
29 0.000 -0.002 -0.000 -0.002
30 -0.000 -0.002 -0.000 -0.002
31 0.000 -0.000 -0.000 -0.000
32 -0.000 -0.001 -0.000 -0.002
33 -0.000 0.000 0.000 -0.000
34 0.023 0.000 -0.000 0.023
35 0.007 0.008 0.000 0.015
--------------------------------------------------
tot 0.01 -0.09 -0.01 -0.08
total amount of memory used by VASP MPI-rank0 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 296.919
User time (sec): 295.107
System time (sec): 1.812
Elapsed time (sec): 297.096
Maximum memory used (kb): 1507768.
Average memory used (kb): N/A
Minor page faults: 171142
Major page faults: 0
Voluntary context switches: 4936