vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:45:45
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 0.654 0.463 0.593- 3 1.02 2 1.03 15 1.07
2 0.678 0.457 0.654- 1 1.03
3 0.691 0.449 0.548- 1 1.02
4 0.153 0.516 0.368- 25 1.10
5 0.210 0.609 0.367- 25 1.10
6 0.223 0.517 0.293- 25 1.10
7 0.113 0.547 0.657- 26 1.10
8 0.152 0.635 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.422 0.428 0.295- 27 1.10
11 0.421 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.540 0.278 0.576- 28 1.10
14 0.539 0.354 0.477- 28 1.10
15 0.611 0.421 0.587- 1 1.07
16 0.249 0.688 0.504- 29 1.10
17 0.307 0.666 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.620 0.559- 30 1.10
20 0.453 0.556 0.658- 30 1.10
21 0.516 0.552 0.575- 30 1.10
22 0.327 0.444 0.641- 24 1.10
23 0.313 0.376 0.547- 24 1.10
24 0.330 0.443 0.568- 22 1.10 23 1.10 31 1.88 32 1.88
25 0.206 0.535 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.403 0.407 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.524 0.341 0.546- 13 1.10 14 1.10 36 1.37
29 0.290 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.557 0.586- 19 1.10 20 1.10 21 1.10 31 1.85
31 0.420 0.459 0.535- 35 1.65 36 1.70 30 1.85 24 1.88
32 0.265 0.523 0.527- 34 1.66 33 1.66 24 1.88 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.66
34 0.201 0.511 0.595- 26 1.42 32 1.66
35 0.429 0.467 0.426- 27 1.43 31 1.65
36 0.463 0.369 0.574- 28 1.37 31 1.70
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)
0.653987870 0.463294800 0.593438860
0.677654320 0.456905500 0.654207720
0.690547280 0.448627120 0.548387730
0.153180460 0.516437000 0.367951430
0.210248600 0.608565000 0.366869760
0.222640050 0.516721410 0.293079200
0.112974510 0.546728360 0.657438730
0.151928670 0.635467580 0.597652400
0.108882550 0.548841920 0.538636970
0.421503830 0.428366540 0.294907980
0.421063930 0.338086440 0.372576000
0.348155490 0.407192700 0.360070860
0.539922630 0.277705120 0.575791000
0.538880880 0.353674390 0.477010290
0.611211190 0.420767880 0.586608540
0.249182490 0.688015500 0.504475320
0.307282960 0.665535920 0.590762790
0.331764640 0.654465960 0.477124990
0.443283180 0.620288150 0.558825800
0.452942560 0.556049210 0.658445480
0.515710580 0.552130940 0.574689700
0.327309480 0.443631240 0.641318780
0.312658360 0.376186060 0.547250640
0.330162550 0.442946590 0.567833850
0.206221970 0.535402880 0.360596310
0.141146430 0.563236550 0.596630470
0.403279260 0.406664920 0.360600300
0.524370990 0.341195640 0.546319740
0.290473620 0.643695220 0.524392670
0.461411490 0.556812700 0.585934540
0.419860880 0.458903050 0.534888100
0.265161450 0.523203300 0.526517540
0.246886680 0.489575150 0.423625220
0.200580490 0.510933380 0.595407990
0.429164990 0.467065750 0.425709650
0.462618700 0.369007000 0.573932280
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)
0.65398787 0.46329480 0.59343886
0.67765432 0.45690550 0.65420772
0.69054728 0.44862712 0.54838773
0.15318046 0.51643700 0.36795143
0.21024860 0.60856500 0.36686976
0.22264005 0.51672141 0.29307920
0.11297451 0.54672836 0.65743873
0.15192867 0.63546758 0.59765240
0.10888255 0.54884192 0.53863697
0.42150383 0.42836654 0.29490798
0.42106393 0.33808644 0.37257600
0.34815549 0.40719270 0.36007086
0.53992263 0.27770512 0.57579100
0.53888088 0.35367439 0.47701029
0.61121119 0.42076788 0.58660854
0.24918249 0.68801550 0.50447532
0.30728296 0.66553592 0.59076279
0.33176464 0.65446596 0.47712499
0.44328318 0.62028815 0.55882580
0.45294256 0.55604921 0.65844548
0.51571058 0.55213094 0.57468970
0.32730948 0.44363124 0.64131878
0.31265836 0.37618606 0.54725064
0.33016255 0.44294659 0.56783385
0.20622197 0.53540288 0.36059631
0.14114643 0.56323655 0.59663047
0.40327926 0.40666492 0.36060030
0.52437099 0.34119564 0.54631974
0.29047362 0.64369522 0.52439267
0.46141149 0.55681270 0.58593454
0.41986088 0.45890305 0.53488810
0.26516145 0.52320330 0.52651754
0.24688668 0.48957515 0.42362522
0.20058049 0.51093338 0.59540799
0.42916499 0.46706575 0.42570965
0.46261870 0.36900700 0.57393228
position of ions in cartesian coordinates (Angst):
13.07975740 6.94942200 8.90158290
13.55308640 6.85358250 9.81311580
13.81094560 6.72940680 8.22581595
3.06360920 7.74655500 5.51927145
4.20497200 9.12847500 5.50304640
4.45280100 7.75082115 4.39618800
2.25949020 8.20092540 9.86158095
3.03857340 9.53201370 8.96478600
2.17765100 8.23262880 8.07955455
8.43007660 6.42549810 4.42361970
8.42127860 5.07129660 5.58864000
6.96310980 6.10789050 5.40106290
10.79845260 4.16557680 8.63686500
10.77761760 5.30511585 7.15515435
12.22422380 6.31151820 8.79912810
4.98364980 10.32023250 7.56712980
6.14565920 9.98303880 8.86144185
6.63529280 9.81698940 7.15687485
8.86566360 9.30432225 8.38238700
9.05885120 8.34073815 9.87668220
10.31421160 8.28196410 8.62034550
6.54618960 6.65446860 9.61978170
6.25316720 5.64279090 8.20875960
6.60325100 6.64419885 8.51750775
4.12443940 8.03104320 5.40894465
2.82292860 8.44854825 8.94945705
8.06558520 6.09997380 5.40900450
10.48741980 5.11793460 8.19479610
5.80947240 9.65542830 7.86589005
9.22822980 8.35219050 8.78901810
8.39721760 6.88354575 8.02332150
5.30322900 7.84804950 7.89776310
4.93773360 7.34362725 6.35437830
4.01160980 7.66400070 8.93111985
8.58329980 7.00598625 6.38564475
9.25237400 5.53510500 8.60898420
--------------------------------------------------------------------------------------------------------
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 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. 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 2532
Maximum index for augmentation-charges 2257 (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) : 0.6921251E+03 (-0.2069432E+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 = 5834.83685464
-Hartree energ DENC = -8395.89390650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.41120511
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.03170334
eigenvalues EBANDS = -544.41932901
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.12513017 eV
energy without entropy = 692.09342684 energy(sigma->0) = 692.11456239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5891649E+03 (-0.5339969E+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 = 5834.83685464
-Hartree energ DENC = -8395.89390650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.41120511
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03711466
eigenvalues EBANDS = -1133.51542048
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.96022070 eV
energy without entropy = 102.99733536 energy(sigma->0) = 102.97259226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2513741E+03 (-0.2453367E+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 = 5834.83685464
-Hartree energ DENC = -8395.89390650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.41120511
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1384.93247312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.41391937 eV
energy without entropy = -148.41971728 energy(sigma->0) = -148.41585201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2248216E+02 (-0.2235520E+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 = 5834.83685464
-Hartree energ DENC = -8395.89390650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.41120511
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1407.41463044
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.89607669 eV
energy without entropy = -170.90187460 energy(sigma->0) = -170.89800933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4982371E+00 (-0.4970672E+00)
number of electron 86.9999968 magnetization 30.9695109
augmentation part 4.3240535 magnetization 30.0797405
Broyden mixing:
rms(total) = 0.41908E+01 rms(broyden)= 0.41889E+01
rms(prec ) = 0.43681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8395.89390650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.41120511
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1407.91286757
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.39431383 eV
energy without entropy = -171.40011173 energy(sigma->0) = -171.39624646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1017639E+03 (-0.2470591E+02)
number of electron 86.9999975 magnetization 26.4605665
augmentation part 3.9168621 magnetization 25.1061953
Broyden mixing:
rms(total) = 0.20173E+01 rms(broyden)= 0.20162E+01
rms(prec ) = 0.21004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8599.17287155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37997864
PAW double counting = 4247.56163791 -4227.17483739
entropy T*S EENTRO = 0.00584600
eigenvalues EBANDS = -1198.49527010
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.63042004 eV
energy without entropy = -69.63626604 energy(sigma->0) = -69.63236871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5075703E+02 (-0.4057638E+01)
number of electron 86.9999979 magnetization 22.4887043
augmentation part 3.6298603 magnetization 21.2592740
Broyden mixing:
rms(total) = 0.12885E+01 rms(broyden)= 0.12882E+01
rms(prec ) = 0.13263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.0359 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8703.71354581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.14183372
PAW double counting = 5768.00491754 -5748.35576679
entropy T*S EENTRO = 0.01219601
eigenvalues EBANDS = -1107.74217710
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.38744599 eV
energy without entropy = -120.39964200 energy(sigma->0) = -120.39151133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1397735E+02 (-0.6104369E+00)
number of electron 86.9999978 magnetization 16.8245796
augmentation part 3.6135052 magnetization 15.6148411
Broyden mixing:
rms(total) = 0.83024E+00 rms(broyden)= 0.83018E+00
rms(prec ) = 0.85357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.7160 1.1391 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8740.91459212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.04175730
PAW double counting = 6659.98612748 -6640.24438780
entropy T*S EENTRO = 0.00583729
eigenvalues EBANDS = -1076.50463793
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.36479933 eV
energy without entropy = -134.37063663 energy(sigma->0) = -134.36674510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3099386E+02 (-0.1397222E+01)
number of electron 86.9999977 magnetization 13.8396846
augmentation part 3.6311718 magnetization 12.7400507
Broyden mixing:
rms(total) = 0.40704E+00 rms(broyden)= 0.40688E+00
rms(prec ) = 0.41659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
2.2026 1.2995 0.7459 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8776.78057751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.03098014
PAW double counting = 7506.05152907 -7486.14144662
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1049.79003591
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.35865648 eV
energy without entropy = -165.36445438 energy(sigma->0) = -165.36058911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1122108E+02 (-0.5266798E+00)
number of electron 86.9999977 magnetization 10.1445241
augmentation part 3.5972215 magnetization 9.1082090
Broyden mixing:
rms(total) = 0.31473E+00 rms(broyden)= 0.31462E+00
rms(prec ) = 0.32329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
1.9092 1.9092 0.8589 0.8589 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8790.39904745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.70501291
PAW double counting = 7660.04727596 -7640.11041311
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.09345572
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.57973305 eV
energy without entropy = -176.58553096 energy(sigma->0) = -176.58166569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7705807E+01 (-0.3923286E+00)
number of electron 86.9999977 magnetization 6.1320252
augmentation part 3.5720376 magnetization 5.1510293
Broyden mixing:
rms(total) = 0.20630E+00 rms(broyden)= 0.20621E+00
rms(prec ) = 0.21123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
2.6629 2.6629 1.1441 0.8721 0.7309 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.13456330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.74434130
PAW double counting = 7555.13605147 -7535.10455165
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.19771180
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.28553963 eV
energy without entropy = -184.29133754 energy(sigma->0) = -184.28747227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4659201E+01 (-0.2409437E+00)
number of electron 86.9999977 magnetization 4.6033720
augmentation part 3.5715856 magnetization 3.6585635
Broyden mixing:
rms(total) = 0.12411E+00 rms(broyden)= 0.12405E+00
rms(prec ) = 0.12843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
3.4519 2.3327 1.3393 0.8800 0.8800 0.6271 0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.70252099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.86247871
PAW double counting = 7472.01908218 -7451.88967799
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.50499670
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.94474044 eV
energy without entropy = -188.95053835 energy(sigma->0) = -188.94667308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1318460E+01 (-0.3251278E-01)
number of electron 86.9999977 magnetization 2.7734840
augmentation part 3.5649917 magnetization 1.8394090
Broyden mixing:
rms(total) = 0.79944E-01 rms(broyden)= 0.79920E-01
rms(prec ) = 0.83200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
4.6265 2.3105 1.2594 1.2594 0.8553 0.8553 0.6249 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8794.16408461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.79088958
PAW double counting = 7457.03540084 -7436.93357576
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.26272444
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.26320003 eV
energy without entropy = -190.26899793 energy(sigma->0) = -190.26513266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1077764E+01 (-0.1948622E-01)
number of electron 86.9999977 magnetization 2.1633735
augmentation part 3.5725764 magnetization 1.2400637
Broyden mixing:
rms(total) = 0.50953E-01 rms(broyden)= 0.50938E-01
rms(prec ) = 0.53340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
5.1335 2.0072 2.0072 1.2109 0.9324 0.9324 0.7442 0.6293 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8792.25268951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.53280255
PAW double counting = 7392.16373500 -7372.05300848
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.00269798
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.34096406 eV
energy without entropy = -191.34676197 energy(sigma->0) = -191.34289670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3909797E+00 (-0.2619042E-02)
number of electron 86.9999977 magnetization 1.4978857
augmentation part 3.5678351 magnetization 0.5776241
Broyden mixing:
rms(total) = 0.32322E-01 rms(broyden)= 0.32315E-01
rms(prec ) = 0.34129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
5.6480 2.2022 2.2022 1.4103 1.2183 0.8269 0.8269 0.7613 0.6302 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8792.86918713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18609003
PAW double counting = 7396.24695818 -7376.14991136
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.41678787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73194380 eV
energy without entropy = -191.73774170 energy(sigma->0) = -191.73387643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5233573E+00 (-0.2131264E-02)
number of electron 86.9999977 magnetization 1.2309294
augmentation part 3.5641334 magnetization 0.3112117
Broyden mixing:
rms(total) = 0.17772E-01 rms(broyden)= 0.17767E-01
rms(prec ) = 0.18924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
6.1932 2.5788 2.5788 1.3498 1.1027 1.1027 0.8310 0.8310 0.6221 0.6657
0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8792.65295550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.66365011
PAW double counting = 7398.51288532 -7378.42164400
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.62813138
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.25530109 eV
energy without entropy = -192.26109900 energy(sigma->0) = -192.25723373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2401557E+00 (-0.4145353E-03)
number of electron 86.9999977 magnetization 1.0934088
augmentation part 3.5649313 magnetization 0.1733829
Broyden mixing:
rms(total) = 0.10551E-01 rms(broyden)= 0.10550E-01
rms(prec ) = 0.11404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
6.4473 3.0633 2.2725 1.5490 1.2664 1.2664 0.8882 0.8882 0.8219 0.6861
0.6270 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8792.17322996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40509628
PAW double counting = 7401.25935163 -7381.16571967
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.09184945
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.49545683 eV
energy without entropy = -192.50125473 energy(sigma->0) = -192.49738946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1408478E+00 (-0.2798271E-03)
number of electron 86.9999977 magnetization 1.0296254
augmentation part 3.5667938 magnetization 0.1095422
Broyden mixing:
rms(total) = 0.59137E-02 rms(broyden)= 0.59107E-02
rms(prec ) = 0.65872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
6.7104 3.5747 2.0627 2.0627 1.4513 1.0163 1.0163 0.8747 0.8747 0.7087
0.7087 0.6274 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.56196625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23746582
PAW double counting = 7404.45115920 -7384.35114569
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.68271210
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.63630467 eV
energy without entropy = -192.64210257 energy(sigma->0) = -192.63823730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7754605E-01 (-0.9011677E-04)
number of electron 86.9999977 magnetization 1.0092936
augmentation part 3.5660526 magnetization 0.0890845
Broyden mixing:
rms(total) = 0.28463E-02 rms(broyden)= 0.28452E-02
rms(prec ) = 0.33957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
6.8422 3.7947 2.2625 2.2625 1.3954 1.0756 1.0756 0.9427 0.8530 0.8530
0.7911 0.6505 0.6273 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.48218936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16509419
PAW double counting = 7409.08882924 -7388.98900177
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.76747737
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.71385072 eV
energy without entropy = -192.71964862 energy(sigma->0) = -192.71578335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1892056E-01 (-0.3331411E-04)
number of electron 86.9999977 magnetization 1.0031199
augmentation part 3.5655799 magnetization 0.0829165
Broyden mixing:
rms(total) = 0.14489E-02 rms(broyden)= 0.14476E-02
rms(prec ) = 0.19385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
6.9061 3.9615 2.3620 2.3620 1.4496 1.0498 1.0498 1.0796 0.8629 0.8629
0.8940 0.7276 0.6525 0.6227 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.36265489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.14346707
PAW double counting = 7409.32343055 -7389.22322558
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.88468279
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73277128 eV
energy without entropy = -192.73856918 energy(sigma->0) = -192.73470391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3822406E-02 (-0.7937445E-05)
number of electron 86.9999977 magnetization 0.9999637
augmentation part 3.5655675 magnetization 0.0797804
Broyden mixing:
rms(total) = 0.96815E-03 rms(broyden)= 0.96792E-03
rms(prec ) = 0.13759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
6.9307 4.0569 2.4154 2.4154 1.5983 1.2951 1.0218 1.0218 1.1304 0.8647
0.8647 0.7851 0.7149 0.6459 0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.29627271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13897991
PAW double counting = 7409.16114132 -7389.06104983
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.95028672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73659369 eV
energy without entropy = -192.74239159 energy(sigma->0) = -192.73852632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1343197E-02 (-0.6819265E-05)
number of electron 86.9999977 magnetization 0.9989970
augmentation part 3.5656753 magnetization 0.0788267
Broyden mixing:
rms(total) = 0.53978E-03 rms(broyden)= 0.53935E-03
rms(prec ) = 0.86300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
6.9494 4.1560 2.4814 2.4814 1.9646 1.4442 1.0534 1.0534 1.0303 0.8684
0.8684 0.8789 0.7209 0.7209 0.6438 0.6185 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.22390042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13628103
PAW double counting = 7408.53730451 -7388.43754299
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.02097336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73793688 eV
energy without entropy = -192.74373479 energy(sigma->0) = -192.73986952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1944047E-03 (-0.1764757E-05)
number of electron 86.9999977 magnetization 0.9990679
augmentation part 3.5657181 magnetization 0.0788888
Broyden mixing:
rms(total) = 0.46394E-03 rms(broyden)= 0.46384E-03
rms(prec ) = 0.68743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
6.9546 4.2150 2.5000 2.3580 2.3580 1.4818 0.9830 0.9830 1.0794 1.0794
0.8893 0.8893 0.8170 0.8170 0.6784 0.6232 0.6232 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.17656804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13483091
PAW double counting = 7408.10186596 -7388.00224723
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.06690724
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73813129 eV
energy without entropy = -192.74392919 energy(sigma->0) = -192.74006392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2861943E-03 (-0.1368574E-05)
number of electron 86.9999977 magnetization 0.9994527
augmentation part 3.5657139 magnetization 0.0792654
Broyden mixing:
rms(total) = 0.30543E-03 rms(broyden)= 0.30524E-03
rms(prec ) = 0.45575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
6.9542 4.2823 2.8674 2.3366 2.3366 1.5481 1.0421 1.0421 1.1781 1.0045
1.0045 0.8461 0.8461 0.8448 0.7374 0.6475 0.6475 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.14069128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13386440
PAW double counting = 7407.94695059 -7387.84741114
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.10202441
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73841748 eV
energy without entropy = -192.74421539 energy(sigma->0) = -192.74035012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2809375E-03 (-0.6535055E-06)
number of electron 86.9999977 magnetization 0.9997341
augmentation part 3.5656521 magnetization 0.0795532
Broyden mixing:
rms(total) = 0.27499E-03 rms(broyden)= 0.27490E-03
rms(prec ) = 0.36708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
6.9555 4.3723 3.1889 2.4041 2.4041 1.6324 1.5204 1.1242 1.1242 0.9959
0.9959 0.9752 0.8480 0.8480 0.8046 0.7092 0.6664 0.6189 0.6189 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.12729629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13357658
PAW double counting = 7408.04259597 -7387.94314162
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.11532740
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73869842 eV
energy without entropy = -192.74449632 energy(sigma->0) = -192.74063105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2835806E-03 (-0.6737090E-06)
number of electron 86.9999977 magnetization 0.9998550
augmentation part 3.5656298 magnetization 0.0796849
Broyden mixing:
rms(total) = 0.19657E-03 rms(broyden)= 0.19650E-03
rms(prec ) = 0.24228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
6.9579 4.6786 3.7858 2.4661 2.4661 1.9536 1.5228 1.0334 1.0334 1.0385
1.0385 1.1003 0.8701 0.8701 0.8622 0.7613 0.7123 0.6648 0.6200 0.6200
0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.10522569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13246668
PAW double counting = 7408.11106139 -7388.01160297
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.13657576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73898200 eV
energy without entropy = -192.74477990 energy(sigma->0) = -192.74091463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8657644E-04 (-0.2434230E-06)
number of electron 86.9999977 magnetization 1.0000023
augmentation part 3.5656688 magnetization 0.0798354
Broyden mixing:
rms(total) = 0.82231E-04 rms(broyden)= 0.82127E-04
rms(prec ) = 0.12154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
6.9537 5.5425 4.0543 2.4904 2.4904 2.0296 1.6189 1.0664 1.0664 1.0739
1.0739 1.1927 1.0115 0.8560 0.8560 0.7883 0.7883 0.6899 0.6391 0.6263
0.6263 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.09251359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13162994
PAW double counting = 7408.08107765 -7387.98153183
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.14862509
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73906858 eV
energy without entropy = -192.74486648 energy(sigma->0) = -192.74100121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3285115E-04 (-0.1025827E-06)
number of electron 86.9999977 magnetization 0.9999962
augmentation part 3.5656938 magnetization 0.0798301
Broyden mixing:
rms(total) = 0.78211E-04 rms(broyden)= 0.78152E-04
rms(prec ) = 0.10278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
6.9457 6.4635 4.1259 2.7508 2.2397 2.2397 1.7006 1.0516 1.0516 1.2270
1.2270 1.0629 1.0629 0.9135 0.8564 0.8564 0.7814 0.7424 0.6816 0.6375
0.6230 0.6230 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.09223995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13145841
PAW double counting = 7408.10215428 -7388.00259299
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.14877552
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73910143 eV
energy without entropy = -192.74489933 energy(sigma->0) = -192.74103406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.9083557E-05 (-0.3547765E-07)
number of electron 86.9999977 magnetization 0.9999962
augmentation part 3.5656938 magnetization 0.0798301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5834.83685464
-Hartree energ DENC = -8791.09721595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.13155336
PAW double counting = 7408.13347149 -7388.03393390
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.14387987
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.73911051 eV
energy without entropy = -192.74490842 energy(sigma->0) = -192.74104315
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.0335 2 -42.3807 3 -42.5008 4 -41.6939 5 -41.7840
6 -41.6978 7 -41.6470 8 -41.7014 9 -41.6677 10 -41.5205
11 -41.5441 12 -41.3861 13 -41.6445 14 -41.7225 15 -41.8340
16 -41.7219 17 -41.6599 18 -41.6301 19 -41.4400 20 -41.4647
21 -41.2660 22 -41.7557 23 -41.7421 24 -57.7645 25 -59.4513
26 -59.3996 27 -59.2048 28 -59.1782 29 -57.8719 30 -57.6094
31 -93.4376 32 -93.3851 33 -80.0721 34 -79.9920 35 -80.0240
36 -80.5847
E-fermi : -3.6477 XC(G=0): -0.9479 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4753 1.00000
2 -24.9620 1.00000
3 -24.6513 1.00000
4 -24.5359 1.00000
5 -20.0994 1.00000
6 -17.5330 1.00000
7 -17.0033 1.00000
8 -16.7071 1.00000
9 -16.4261 1.00000
10 -16.3176 1.00000
11 -16.2437 1.00000
12 -15.8689 1.00000
13 -12.7356 1.00000
14 -12.4440 1.00000
15 -11.6494 1.00000
16 -11.5361 1.00000
17 -10.9142 1.00000
18 -10.8041 1.00000
19 -10.7470 1.00000
20 -10.7030 1.00000
21 -10.5147 1.00000
22 -10.4198 1.00000
23 -10.3805 1.00000
24 -10.3025 1.00000
25 -10.1864 1.00000
26 -10.0118 1.00000
27 -9.7576 1.00000
28 -9.4183 1.00000
29 -9.3350 1.00000
30 -9.1431 1.00000
31 -9.0223 1.00000
32 -8.9739 1.00000
33 -8.5660 1.00000
34 -7.7448 1.00000
35 -7.4972 1.00000
36 -7.3246 1.00000
37 -7.1173 1.00000
38 -6.8781 1.00000
39 -6.5403 1.00000
40 -6.3022 1.00000
41 -6.2663 1.00000
42 -6.0542 1.00000
43 -5.2619 1.00000
44 -3.8161 1.00000
45 -0.5366 -0.00000
46 -0.2268 -0.00000
47 -0.0518 -0.00000
48 0.0519 -0.00000
49 0.2328 -0.00000
50 0.3595 -0.00000
51 0.4867 -0.00000
52 0.5149 -0.00000
53 0.5999 -0.00000
54 0.6335 -0.00000
55 0.6984 -0.00000
56 0.7646 -0.00000
57 0.8144 -0.00000
58 0.8737 -0.00000
59 0.9301 -0.00000
60 0.9734 -0.00000
61 1.0242 -0.00000
62 1.0587 -0.00000
63 1.1096 -0.00000
64 1.1782 -0.00000
65 1.1854 -0.00000
66 1.1948 -0.00000
67 1.3382 -0.00000
68 1.3871 -0.00000
69 1.4392 -0.00000
70 1.4994 -0.00000
71 1.5290 -0.00000
72 1.5624 -0.00000
73 1.5913 -0.00000
74 1.6178 -0.00000
75 1.6395 -0.00000
76 1.7210 0.00000
77 1.7523 0.00000
78 1.7803 0.00000
79 1.8238 0.00000
80 1.8579 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2482 1.00000
2 -24.9617 1.00000
3 -24.6212 1.00000
4 -24.5356 1.00000
5 -20.0455 1.00000
6 -17.5161 1.00000
7 -16.9759 1.00000
8 -16.7063 1.00000
9 -16.4259 1.00000
10 -16.2989 1.00000
11 -16.2382 1.00000
12 -15.3774 1.00000
13 -12.6694 1.00000
14 -12.3777 1.00000
15 -11.6007 1.00000
16 -11.4928 1.00000
17 -10.7998 1.00000
18 -10.7871 1.00000
19 -10.7317 1.00000
20 -10.5840 1.00000
21 -10.5032 1.00000
22 -10.4131 1.00000
23 -10.3499 1.00000
24 -10.2838 1.00000
25 -10.1648 1.00000
26 -10.0061 1.00000
27 -9.6385 1.00000
28 -9.4001 1.00000
29 -9.2812 1.00000
30 -9.1341 1.00000
31 -9.0101 1.00000
32 -8.8116 1.00000
33 -8.3112 1.00000
34 -7.7374 1.00000
35 -7.4085 1.00000
36 -7.2088 1.00000
37 -7.0940 1.00000
38 -6.8760 1.00000
39 -6.5047 1.00000
40 -6.2915 1.00000
41 -6.2608 1.00000
42 -6.0527 1.00000
43 -5.2156 1.00000
44 -2.0374 -0.00000
45 -0.5264 -0.00000
46 -0.1720 -0.00000
47 -0.0328 -0.00000
48 0.0723 -0.00000
49 0.2378 -0.00000
50 0.4136 -0.00000
51 0.5204 -0.00000
52 0.5316 -0.00000
53 0.6382 -0.00000
54 0.6711 -0.00000
55 0.7296 -0.00000
56 0.8031 -0.00000
57 0.8334 -0.00000
58 0.9108 -0.00000
59 0.9569 -0.00000
60 1.0172 -0.00000
61 1.0648 -0.00000
62 1.0777 -0.00000
63 1.1394 -0.00000
64 1.1970 -0.00000
65 1.2032 -0.00000
66 1.2190 -0.00000
67 1.3655 -0.00000
68 1.4346 -0.00000
69 1.4816 -0.00000
70 1.5325 -0.00000
71 1.5700 -0.00000
72 1.5984 -0.00000
73 1.6480 -0.00000
74 1.6494 -0.00000
75 1.6905 0.00000
76 1.7481 0.00000
77 1.7743 0.00000
78 1.7949 0.00000
79 1.8468 0.00000
80 1.8936 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.754 16.512 0.004 -0.000 -0.003 0.015 -0.002 -0.008
16.512 19.825 0.005 -0.000 -0.003 0.019 -0.002 -0.010
0.004 0.005 -7.054 -0.009 -0.020 -9.725 -0.013 -0.031
-0.000 -0.000 -0.009 -7.115 0.002 -0.013 -9.818 0.003
-0.003 -0.003 -0.020 0.002 -7.117 -0.031 0.003 -9.821
0.015 0.019 -9.725 -0.013 -0.031 -12.747 -0.021 -0.048
-0.002 -0.002 -0.013 -9.818 0.003 -0.021 -12.892 0.005
-0.008 -0.010 -0.031 0.003 -9.821 -0.048 0.005 -12.896
pseudopotential strength for first ion, spin component: 2
13.737 16.492 0.004 -0.000 -0.003 0.015 -0.002 -0.009
16.492 19.801 0.005 -0.001 -0.003 0.018 -0.002 -0.011
0.004 0.005 -7.041 -0.008 -0.012 -9.703 -0.012 -0.019
-0.000 -0.001 -0.008 -7.110 0.002 -0.012 -9.811 0.004
-0.003 -0.003 -0.012 0.002 -7.106 -0.019 0.004 -9.805
0.015 0.018 -9.703 -0.012 -0.019 -12.713 -0.019 -0.029
-0.002 -0.002 -0.012 -9.811 0.004 -0.019 -12.880 0.006
-0.009 -0.011 -0.019 0.004 -9.805 -0.029 0.006 -12.871
total augmentation occupancy for first ion, spin component: 1
7.657 -3.552 -0.855 0.118 0.462 0.234 -0.033 -0.126
-3.552 1.746 0.763 -0.108 -0.393 -0.144 0.020 0.079
-0.855 0.763 2.138 0.037 0.065 -0.243 -0.031 -0.066
0.118 -0.108 0.037 2.409 -0.004 -0.031 -0.477 0.003
0.462 -0.393 0.065 -0.004 2.444 -0.066 0.003 -0.489
0.234 -0.144 -0.243 -0.031 -0.066 0.033 0.008 0.019
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-0.126 0.079 -0.066 0.003 -0.489 0.019 -0.000 0.101
total augmentation occupancy for first ion, spin component: 2
-0.020 0.010 0.025 0.002 0.020 -0.003 -0.000 -0.003
0.010 0.003 -0.031 -0.002 -0.024 0.002 0.000 0.002
0.025 -0.031 0.016 0.001 0.013 0.004 0.000 0.003
0.002 -0.002 0.001 -0.000 0.001 0.000 0.001 0.000
0.020 -0.024 0.013 0.001 0.011 0.002 0.000 0.003
-0.003 0.002 0.004 0.000 0.002 -0.001 -0.000 -0.001
-0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000
-0.003 0.002 0.003 0.000 0.003 -0.001 -0.000 -0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 3053.47687 997.59451 1783.76264 -1067.18379 220.85127 297.10627
Hartree 3860.91119 2209.11500 2721.09633 -864.08260 184.70504 270.94566
E(xc) -340.87439 -341.88004 -341.03727 -0.58370 -0.08954 -0.05224
Local -7798.93872 -4135.28108 -5378.05463 1911.26827 -403.81032 -568.85998
n-local -129.06484 -134.13767 -132.12789 -1.35743 2.47529 2.14715
augment 16.80934 18.89850 17.36472 1.08960 -0.49775 -0.49057
Kinetic 1322.83940 1373.86269 1317.47559 20.86505 -3.59076 -1.39080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4926823 -5.4796263 -5.1720346 0.0154075 0.0432437 -0.5945177
in kB -3.0237296 -1.9509629 -1.8414481 0.0054857 0.0153965 -0.2116717
external PRESSURE = -2.2720469 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
-----------------------------------------------------------------------------------------------
-.120E+03 -.528E+02 -.249E+02 0.110E+03 0.755E+02 0.217E+02 0.104E+02 -.229E+02 0.341E+01 0.285E-03 -.278E-03 0.611E-04
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0.213E+02 -.755E+02 0.320E+02 -.209E+02 0.810E+02 -.316E+02 -.385E+00 -.550E+01 -.393E+00 -.639E-04 0.125E-04 -.688E-04
0.530E+01 0.829E+01 0.868E+02 -.363E+01 -.972E+01 -.919E+02 -.167E+01 0.143E+01 0.518E+01 -.639E-04 0.377E-04 -.160E-04
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0.514E+02 0.271E+02 0.427E+02 -.571E+02 -.270E+02 -.428E+02 0.567E+01 -.691E-01 0.621E-01 0.400E-04 -.563E-04 -.829E-04
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-.611E+01 -.178E+03 -.166E+02 0.555E+01 0.175E+03 0.167E+02 0.580E+00 0.293E+01 -.189E-01 -.145E-03 0.158E-03 0.282E-04
-.918E+02 -.131E+03 -.834E+02 0.912E+02 0.129E+03 0.821E+02 0.576E+00 0.159E+01 0.130E+01 -.295E-05 0.573E-04 0.185E-03
-.128E+02 -.269E+02 -.721E+02 0.122E+02 0.305E+02 0.725E+02 0.625E+00 -.365E+01 -.320E+00 -.824E-04 0.230E-05 0.220E-03
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0.696E+02 0.137E+03 0.145E+03 -.540E+02 -.167E+03 -.148E+03 -.156E+02 0.292E+02 0.353E+01 -.599E-03 0.216E-03 -.549E-03
0.125E+03 0.111E+03 -.205E+03 -.117E+03 -.137E+03 0.225E+03 -.804E+01 0.259E+02 -.199E+02 -.673E-03 0.365E-03 0.116E-03
-.159E+03 -.121E+03 0.171E+03 0.177E+03 0.148E+03 -.177E+03 -.180E+02 -.277E+02 0.637E+01 -.152E-03 -.469E-03 -.614E-03
-.662E+01 0.185E+03 -.186E+03 -.154E+02 -.196E+03 0.210E+03 0.220E+02 0.111E+02 -.241E+02 0.284E-03 -.300E-03 0.359E-04
-----------------------------------------------------------------------------------------------
0.626E+01 -.120E+02 0.141E+02 0.391E-13 -.114E-12 0.853E-13 -.626E+01 0.120E+02 -.140E+02 -.205E-02 -.312E-03 -.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.07976 6.94942 8.90158 -0.558154 -0.153508 0.271782
13.55309 6.85358 9.81312 -0.608811 -0.184838 -0.154530
13.81095 6.72941 8.22582 -0.249391 -0.238499 -0.343688
3.06361 7.74656 5.51927 0.023061 -0.008245 0.016967
4.20497 9.12847 5.50305 0.013043 -0.010944 0.009399
4.45280 7.75082 4.39619 0.003737 -0.006851 0.010885
2.25949 8.20093 9.86158 0.027215 -0.018213 -0.001972
3.03857 9.53201 8.96479 0.025723 -0.016778 -0.007212
2.17765 8.23263 8.07955 0.030383 -0.017024 -0.001403
8.43008 6.42550 4.42362 0.001718 0.001346 0.008921
8.42128 5.07130 5.58864 -0.003062 -0.020904 -0.003310
6.96311 6.10789 5.40106 0.010391 0.009571 0.025913
10.79845 4.16558 8.63687 0.026057 0.109846 0.117614
10.77762 5.30512 7.15515 -0.017722 0.194034 -0.026624
12.22422 6.31152 8.79913 1.437411 0.622044 0.242397
4.98365 10.32023 7.56713 0.004279 -0.028121 0.002067
6.14566 9.98304 8.86144 0.008205 -0.001966 -0.003013
6.63529 9.81699 7.15687 0.005428 0.005925 0.003307
8.86566 9.30432 8.38239 0.006549 0.063200 0.015664
9.05885 8.34074 9.87668 0.009567 0.058990 -0.002254
10.31421 8.28196 8.62035 0.005303 0.061109 -0.003143
6.54619 6.65447 9.61978 0.025545 -0.008791 0.013438
6.25317 5.64279 8.20876 0.064261 -0.004039 -0.010330
6.60325 6.64420 8.51751 -0.031193 0.023432 0.007593
4.12444 8.03104 5.40894 0.006825 -0.001575 0.001309
2.82293 8.44855 8.94946 0.008995 -0.007090 -0.000987
8.06559 6.09997 5.40900 -0.000100 -0.011816 -0.004984
10.48742 5.11793 8.19480 -0.417299 -0.276215 -0.028732
5.80947 9.65543 7.86589 0.020499 0.000574 0.003066
9.22823 8.35219 8.78902 0.015296 0.025920 -0.000802
8.39722 6.88355 8.02332 0.045524 -0.061138 -0.002698
5.30323 7.84805 7.89776 -0.000619 0.014769 -0.002004
4.93773 7.34363 6.35438 0.014752 -0.004635 -0.000409
4.01161 7.66400 8.93112 0.015594 -0.005903 0.008647
8.58330 7.00599 6.38564 0.038928 0.005032 0.003052
9.25237 5.53511 8.60898 -0.007936 -0.108698 -0.163927
-----------------------------------------------------------------------------------
total drift: -0.010983 0.002879 0.022850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.7391105105 eV
energy without entropy= -192.7449084159 energy(sigma->0) = -192.74104315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.975 2.185 0.018 3.178
2 0.161 0.004 0.000 0.164
3 0.164 0.004 0.000 0.168
4 0.167 0.002 0.000 0.169
5 0.166 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 0.166 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 0.167 0.002 0.000 0.169
12 0.165 0.002 0.000 0.168
13 0.165 0.002 0.000 0.167
14 0.164 0.002 0.000 0.167
15 0.147 0.003 0.000 0.150
16 0.161 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 0.162 0.002 0.000 0.164
20 0.161 0.002 0.000 0.164
21 0.160 0.002 0.000 0.162
22 0.159 0.002 0.000 0.161
23 0.158 0.002 0.000 0.160
24 0.669 1.489 0.013 2.171
25 0.666 1.448 0.041 2.155
26 0.666 1.448 0.041 2.154
27 0.667 1.450 0.040 2.156
28 0.675 1.387 0.039 2.101
29 0.670 1.504 0.017 2.191
30 0.671 1.512 0.017 2.200
31 0.676 0.952 0.314 1.942
32 0.671 0.955 0.322 1.947
33 1.239 2.933 0.012 4.184
34 1.239 2.931 0.012 4.182
35 1.239 2.933 0.012 4.184
36 1.242 2.926 0.014 4.182
--------------------------------------------------
tot 15.55 26.10 0.91 42.56
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.003 0.023 0.000 0.026
2 0.000 0.000 0.000 0.000
3 -0.000 0.000 0.000 -0.000
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 -0.002 0.000 0.000 -0.001
14 -0.001 0.000 0.000 -0.001
15 -0.001 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 0.001
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 0.027 0.304 -0.000 0.330
29 0.000 0.000 0.000 0.000
30 0.000 0.002 0.000 0.003
31 -0.000 0.000 0.005 0.005
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 0.001 0.000 0.001
36 0.003 0.112 0.002 0.117
--------------------------------------------------
tot 0.03 0.44 0.01 0.48
total amount of memory used by VASP MPI-rank0 541227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. 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): 240.187
User time (sec): 223.708
System time (sec): 16.478
Elapsed time (sec): 243.540
Maximum memory used (kb): 1496616.
Average memory used (kb): N/A
Minor page faults: 178358
Major page faults: 0
Voluntary context switches: 9497