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 2024.02.19 00:41:54
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 = 60
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 = 1.41 0.77 0.32 0.73
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
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 Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.414 0.488 0.577- 26 1.80 25 1.84 24 1.98 27 2.40
2 0.573 0.619 0.417- 7 1.52 6 1.53 3 1.54
3 0.566 0.705 0.472- 9 1.09 8 1.09 2 1.54 4 1.54
4 0.648 0.708 0.534- 11 1.09 10 1.09 3 1.54 5 1.54
5 0.704 0.625 0.511- 12 1.09 13 1.09 6 1.53 4 1.54
6 0.673 0.599 0.417- 14 1.10 15 1.10 5 1.53 2 1.53
7 0.529 0.622 0.326- 17 1.10 18 1.10 16 1.10 2 1.52
8 0.566 0.762 0.425- 3 1.09
9 0.503 0.711 0.508- 3 1.09
10 0.686 0.768 0.522- 4 1.09
11 0.628 0.709 0.604- 4 1.09
12 0.775 0.638 0.515- 5 1.09
13 0.688 0.571 0.557- 5 1.09
14 0.689 0.530 0.399- 6 1.10
15 0.705 0.643 0.367- 6 1.10
16 0.559 0.675 0.285- 7 1.10
17 0.457 0.636 0.331- 7 1.10
18 0.537 0.559 0.290- 7 1.10
19 0.406 0.359 0.479- 24 0.75
20 0.274 0.464 0.661- 25 0.79
21 0.509 0.495 0.701- 26 0.84
22 0.482 0.580 0.452-
23 0.343 0.627 0.473- 27 0.59
24 0.421 0.366 0.527- 19 0.75 1 1.98
25 0.317 0.493 0.652- 20 0.79 1 1.84
26 0.506 0.516 0.649- 21 0.84 1 1.80
27 0.339 0.588 0.477- 23 0.59 1 2.40
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.414308680 0.487551370 0.577130510
0.573101480 0.618895850 0.417138720
0.565937160 0.705388620 0.471575610
0.647673480 0.707956270 0.533959440
0.703690440 0.624897010 0.510592240
0.673403980 0.599270960 0.416696990
0.528550050 0.621912910 0.326067850
0.566411530 0.761618970 0.425172570
0.503485590 0.710556520 0.508417010
0.686373210 0.768252760 0.522363380
0.628158310 0.708554910 0.603720670
0.775118800 0.637885130 0.514929110
0.688381760 0.570517960 0.556589370
0.689234800 0.530018230 0.398693200
0.705220960 0.642800680 0.366589650
0.558523830 0.674891070 0.284909750
0.456935660 0.635828290 0.331108450
0.536784420 0.558751240 0.290071110
0.406286720 0.358968560 0.479478730
0.274327950 0.463502760 0.661167710
0.509143150 0.495493880 0.701365590
0.481871060 0.580106310 0.452103470
0.342500350 0.626541900 0.473194180
0.421272370 0.365741100 0.526973940
0.316691260 0.492959940 0.651650800
0.505544760 0.516106570 0.649404440
0.339446790 0.587586460 0.476782460
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
----------------------------------------------------------------------------------------
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)
0.066666667 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
0.066666667 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= 67
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 6 16 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
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= -0.514E-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 = 118.71 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.37E-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 = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 28
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 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)
0.41430868 0.48755137 0.57713051
0.57310148 0.61889585 0.41713872
0.56593716 0.70538862 0.47157561
0.64767348 0.70795627 0.53395944
0.70369044 0.62489701 0.51059224
0.67340398 0.59927096 0.41669699
0.52855005 0.62191291 0.32606785
0.56641153 0.76161897 0.42517257
0.50348559 0.71055652 0.50841701
0.68637321 0.76825276 0.52236338
0.62815831 0.70855491 0.60372067
0.77511880 0.63788513 0.51492911
0.68838176 0.57051796 0.55658937
0.68923480 0.53001823 0.39869320
0.70522096 0.64280068 0.36658965
0.55852383 0.67489107 0.28490975
0.45693566 0.63582829 0.33110845
0.53678442 0.55875124 0.29007111
0.40628672 0.35896856 0.47947873
0.27432795 0.46350276 0.66116771
0.50914315 0.49549388 0.70136559
0.48187106 0.58010631 0.45210347
0.34250035 0.62654190 0.47319418
0.42127237 0.36574110 0.52697394
0.31669126 0.49295994 0.65165080
0.50554476 0.51610657 0.64940444
0.33944679 0.58758646 0.47678246
position of ions in cartesian coordinates (Angst):
6.21463020 7.31327055 8.65695765
8.59652220 9.28343775 6.25708080
8.48905740 10.58082930 7.07363415
9.71510220 10.61934405 8.00939160
10.55535660 9.37345515 7.65888360
10.10105970 8.98906440 6.25045485
7.92825075 9.32869365 4.89101775
8.49617295 11.42428455 6.37758855
7.55228385 10.65834780 7.62625515
10.29559815 11.52379140 7.83545070
9.42237465 10.62832365 9.05581005
11.62678200 9.56827695 7.72393665
10.32572640 8.55776940 8.34884055
10.33852200 7.95027345 5.98039800
10.57831440 9.64201020 5.49884475
8.37785745 10.12336605 4.27364625
6.85403490 9.53742435 4.96662675
8.05176630 8.38126860 4.35106665
6.09430080 5.38452840 7.19218095
4.11491925 6.95254140 9.91751565
7.63714725 7.43240820 10.52048385
7.22806590 8.70159465 6.78155205
5.13750525 9.39812850 7.09791270
6.31908555 5.48611650 7.90460910
4.75036890 7.39439910 9.77476200
7.58317140 7.74159855 9.74106660
5.09170185 8.81379690 7.15173690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 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 98 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 745475. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2941. kBytes
fftplans : 141100. kBytes
grid : 438476. kBytes
one-center: 839. kBytes
wavefun : 132119. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 78.0000000 magnetization 27.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1634
Maximum index for augmentation-charges 6571 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6843832E+03 (-0.2113268E+04)
number of electron 78.0000000 magnetization 27.0000000
augmentation part 78.0000000 magnetization 27.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8665.89979789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.56825496
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.00980424
eigenvalues EBANDS = -629.45631756
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.38324499 eV
energy without entropy = 684.37344074 energy(sigma->0) = 684.37997691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5537027E+03 (-0.5062600E+03)
number of electron 78.0000000 magnetization 27.0000000
augmentation part 78.0000000 magnetization 27.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8665.89979789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.56825496
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = -0.04574403
eigenvalues EBANDS = -1183.10349528
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.68051900 eV
energy without entropy = 130.72626302 energy(sigma->0) = 130.69576700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2275486E+03 (-0.2252017E+03)
number of electron 78.0000000 magnetization 27.0000000
augmentation part 78.0000000 magnetization 27.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8665.89979789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.56825496
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.01546138
eigenvalues EBANDS = -1410.71328702
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86806733 eV
energy without entropy = -96.88352871 energy(sigma->0) = -96.87322112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1843828E+02 (-0.1835009E+02)
number of electron 78.0000000 magnetization 27.0000000
augmentation part 78.0000000 magnetization 27.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8665.89979789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.56825496
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.02116380
eigenvalues EBANDS = -1429.15727078
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.30634867 eV
energy without entropy = -115.32751247 energy(sigma->0) = -115.31340327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4432481E+00 (-0.4425751E+00)
number of electron 78.0000010 magnetization 20.5384628
augmentation part 12.4227694 magnetization 20.6648272
Broyden mixing:
rms(total) = 0.40196E+01 rms(broyden)= 0.40179E+01
rms(prec ) = 0.43675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8665.89979789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.56825496
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.02170100
eigenvalues EBANDS = -1429.60105608
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.74959677 eV
energy without entropy = -115.77129777 energy(sigma->0) = -115.75683044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 367
total energy-change (2. order) : 0.8398637E+02 (-0.1930588E+02)
number of electron 78.0000002 magnetization 15.3985756
augmentation part 11.6935421 magnetization 14.9833545
Broyden mixing:
rms(total) = 0.17386E+01 rms(broyden)= 0.17369E+01
rms(prec ) = 0.18704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8857.07276172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86970428
PAW double counting = 5017.82219962 -5065.42961953
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1231.01768469
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.76323037 eV
energy without entropy = -31.76902828 energy(sigma->0) = -31.76516301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.4106329E+02 (-0.3632996E+01)
number of electron 78.0000001 magnetization 11.5313270
augmentation part 11.3913002 magnetization 11.1576272
Broyden mixing:
rms(total) = 0.11139E+01 rms(broyden)= 0.11136E+01
rms(prec ) = 0.11736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
0.9988 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8939.39276408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82282875
PAW double counting = 6204.72304851 -6254.51903089
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1158.52553727
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.82652330 eV
energy without entropy = -72.83232122 energy(sigma->0) = -72.82845594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1172321E+02 (-0.5976999E+00)
number of electron 78.0000002 magnetization 6.5995723
augmentation part 11.3863311 magnetization 6.3141398
Broyden mixing:
rms(total) = 0.70669E+00 rms(broyden)= 0.70663E+00
rms(prec ) = 0.74439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
1.6823 1.1463 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8966.06262030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.56353247
PAW double counting = 6869.98323489 -6921.44158150
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1134.65722573
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.54972850 eV
energy without entropy = -84.55552640 energy(sigma->0) = -84.55166113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 325
total energy-change (2. order) :-0.2310322E+02 (-0.1144790E+01)
number of electron 78.0000002 magnetization 4.3516466
augmentation part 11.3728206 magnetization 4.1752740
Broyden mixing:
rms(total) = 0.29194E+00 rms(broyden)= 0.29175E+00
rms(prec ) = 0.31181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.1385 1.3323 0.7887 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -8994.30420747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.06219065
PAW double counting = 7545.95475761 -7598.76123950
entropy T*S EENTRO = 0.00624763
eigenvalues EBANDS = -1111.66982786
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.65294517 eV
energy without entropy = -107.65919279 energy(sigma->0) = -107.65502771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8864431E+01 (-0.5116065E+00)
number of electron 78.0000001 magnetization 2.9950686
augmentation part 11.3328431 magnetization 2.8392503
Broyden mixing:
rms(total) = 0.20615E+00 rms(broyden)= 0.20593E+00
rms(prec ) = 0.22458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
1.9126 1.9126 0.8311 0.8311 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9003.27989270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.04209044
PAW double counting = 7669.26960546 -7722.05472207
entropy T*S EENTRO = 0.01233531
eigenvalues EBANDS = -1105.56592602
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.51737582 eV
energy without entropy = -116.52971113 energy(sigma->0) = -116.52148759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3536400E+01 (-0.1636740E+00)
number of electron 78.0000001 magnetization 1.3923711
augmentation part 11.3380511 magnetization 1.2984904
Broyden mixing:
rms(total) = 0.12355E+00 rms(broyden)= 0.12345E+00
rms(prec ) = 0.13651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.3367 2.3367 1.0970 0.9281 0.6979 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9000.66297752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.08217286
PAW double counting = 7585.90349064 -7638.37854581
entropy T*S EENTRO = 0.01090724
eigenvalues EBANDS = -1109.06795737
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.05377619 eV
energy without entropy = -120.06468343 energy(sigma->0) = -120.05741194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 290
total energy-change (2. order) :-0.2862506E+01 (-0.1109191E+00)
number of electron 78.0000001 magnetization 0.6076038
augmentation part 11.3427077 magnetization 0.5222013
Broyden mixing:
rms(total) = 0.62067E-01 rms(broyden)= 0.61964E-01
rms(prec ) = 0.72590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.6502 2.3325 1.5300 0.8907 0.8907 0.6228 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9001.29377274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61681504
PAW double counting = 7542.42116056 -7594.65495379
entropy T*S EENTRO = 0.01283718
eigenvalues EBANDS = -1109.07750258
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.91628255 eV
energy without entropy = -122.92911974 energy(sigma->0) = -122.92056161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 298
total energy-change (2. order) :-0.1125460E+01 (-0.2217463E-01)
number of electron 78.0000001 magnetization 0.2285929
augmentation part 11.3352495 magnetization 0.1602794
Broyden mixing:
rms(total) = 0.31165E-01 rms(broyden)= 0.31111E-01
rms(prec ) = 0.40779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
3.4326 2.0826 1.7891 1.0458 0.8072 0.8072 0.6268 0.7093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9003.81666274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.64316972
PAW double counting = 7535.30917002 -7587.46470458
entropy T*S EENTRO = 0.01268359
eigenvalues EBANDS = -1106.78453225
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.04174247 eV
energy without entropy = -124.05442606 energy(sigma->0) = -124.04597034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.8875330E+00 (-0.6750049E-02)
number of electron 78.0000001 magnetization 0.0926543
augmentation part 11.3379278 magnetization 0.0403724
Broyden mixing:
rms(total) = 0.15294E-01 rms(broyden)= 0.15269E-01
rms(prec ) = 0.23661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
3.8011 2.0235 2.0235 1.1201 0.9343 0.9343 0.6232 0.6978 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9003.77417338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68178433
PAW double counting = 7513.95041507 -7566.04403188
entropy T*S EENTRO = 0.01235620
eigenvalues EBANDS = -1106.81475956
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.92927545 eV
energy without entropy = -124.94163166 energy(sigma->0) = -124.93339419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 317
total energy-change (2. order) :-0.1134802E+00 (-0.1325451E-02)
number of electron 78.0000001 magnetization 0.0286726
augmentation part 11.3367056 magnetization -0.0159567
Broyden mixing:
rms(total) = 0.91302E-02 rms(broyden)= 0.91187E-02
rms(prec ) = 0.16319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
3.9802 2.1582 2.1582 1.4173 1.0452 0.8090 0.8090 0.8194 0.6299 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9004.31976968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.55505518
PAW double counting = 7510.49193154 -7562.57114839
entropy T*S EENTRO = 0.01221440
eigenvalues EBANDS = -1106.27017249
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.04275568 eV
energy without entropy = -125.05497008 energy(sigma->0) = -125.04682715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1115616E-01 (-0.3046178E-03)
number of electron 78.0000001 magnetization 0.0101614
augmentation part 11.3355025 magnetization -0.0293423
Broyden mixing:
rms(total) = 0.51790E-02 rms(broyden)= 0.51709E-02
rms(prec ) = 0.10855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
4.1117 2.2762 2.2762 1.6114 1.0062 1.0062 0.8387 0.8387 0.7003 0.6199
0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9005.07435919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53384843
PAW double counting = 7511.76810135 -7563.84842322
entropy T*S EENTRO = 0.01210203
eigenvalues EBANDS = -1105.50431500
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.05391184 eV
energy without entropy = -125.06601386 energy(sigma->0) = -125.05794585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3122935E-02 (-0.8222403E-04)
number of electron 78.0000001 magnetization 0.0053020
augmentation part 11.3356067 magnetization -0.0309162
Broyden mixing:
rms(total) = 0.35336E-02 rms(broyden)= 0.35256E-02
rms(prec ) = 0.78154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
4.1972 2.4237 2.4237 1.8037 1.2979 0.9909 0.9909 0.7663 0.7663 0.7144
0.6177 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9005.75172763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52424770
PAW double counting = 7513.50044479 -7565.58843285
entropy T*S EENTRO = 0.01202183
eigenvalues EBANDS = -1104.81272238
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.05703477 eV
energy without entropy = -125.06905660 energy(sigma->0) = -125.06104205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 285
total energy-change (2. order) :-0.6661809E-02 (-0.8473345E-04)
number of electron 78.0000001 magnetization 0.0140485
augmentation part 11.3355749 magnetization -0.0194866
Broyden mixing:
rms(total) = 0.27277E-02 rms(broyden)= 0.27180E-02
rms(prec ) = 0.51976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
4.2774 2.9156 2.0310 2.0310 1.4533 1.0060 1.0060 0.8669 0.8669 0.7573
0.7018 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9006.65351430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.51777715
PAW double counting = 7514.63404578 -7566.72755851
entropy T*S EENTRO = 0.01195675
eigenvalues EBANDS = -1103.90553721
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.06369658 eV
energy without entropy = -125.07565333 energy(sigma->0) = -125.06768217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.8476604E-02 (-0.5124846E-04)
number of electron 78.0000001 magnetization 0.0217855
augmentation part 11.3354101 magnetization -0.0099520
Broyden mixing:
rms(total) = 0.18681E-02 rms(broyden)= 0.18590E-02
rms(prec ) = 0.31932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
4.5823 3.3946 2.1470 2.1470 1.7581 1.1459 0.9881 0.9881 0.8580 0.7525
0.7525 0.6944 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9007.47092805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.51743360
PAW double counting = 7514.75880800 -7566.85232748
entropy T*S EENTRO = 0.01191496
eigenvalues EBANDS = -1103.09620797
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07217319 eV
energy without entropy = -125.08408815 energy(sigma->0) = -125.07614484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.4580815E-02 (-0.2304898E-04)
number of electron 78.0000001 magnetization 0.0262483
augmentation part 11.3354784 magnetization -0.0041357
Broyden mixing:
rms(total) = 0.12163E-02 rms(broyden)= 0.12096E-02
rms(prec ) = 0.18650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
5.0689 3.6776 2.2779 2.2779 1.8245 1.2203 1.0010 1.0010 0.8911 0.8083
0.8083 0.7706 0.6585 0.6230 0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.06190991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.51691700
PAW double counting = 7513.70683828 -7565.79633322
entropy T*S EENTRO = 0.01188564
eigenvalues EBANDS = -1102.51328556
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07675400 eV
energy without entropy = -125.08863964 energy(sigma->0) = -125.08071588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1549907E-02 (-0.5737968E-05)
number of electron 78.0000001 magnetization 0.0317126
augmentation part 11.3354863 magnetization 0.0016153
Broyden mixing:
rms(total) = 0.67690E-03 rms(broyden)= 0.67466E-03
rms(prec ) = 0.10845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
6.0987 3.9156 2.3956 2.3956 2.0129 1.3666 1.0817 1.0817 1.0306 0.8127
0.8127 0.7841 0.7630 0.6502 0.6197 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.34056528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.51782677
PAW double counting = 7512.94879813 -7565.03462546
entropy T*S EENTRO = 0.01187941
eigenvalues EBANDS = -1102.24075125
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07830391 eV
energy without entropy = -125.09018332 energy(sigma->0) = -125.08226371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 274
total energy-change (2. order) :-0.7786431E-03 (-0.4040635E-05)
number of electron 78.0000001 magnetization 0.0341866
augmentation part 11.3354131 magnetization 0.0040247
Broyden mixing:
rms(total) = 0.48752E-03 rms(broyden)= 0.48710E-03
rms(prec ) = 0.72652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
6.8822 4.0140 2.4362 2.4362 2.1134 1.5668 1.1389 0.9346 0.9346 1.0496
0.8924 0.7819 0.7819 0.7118 0.6471 0.6210 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.52949243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52069506
PAW double counting = 7512.92593368 -7565.01034940
entropy T*S EENTRO = 0.01187939
eigenvalues EBANDS = -1102.05688262
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07908255 eV
energy without entropy = -125.09096195 energy(sigma->0) = -125.08304235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1603912E-03 (-0.7864204E-06)
number of electron 78.0000001 magnetization 0.0351547
augmentation part 11.3354351 magnetization 0.0048187
Broyden mixing:
rms(total) = 0.24273E-03 rms(broyden)= 0.24243E-03
rms(prec ) = 0.42794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
7.5946 4.0847 2.6610 2.6610 1.9218 1.9218 1.2114 1.0652 1.0652 0.9644
0.9644 0.7948 0.7948 0.7395 0.7077 0.6167 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.59010795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52129761
PAW double counting = 7512.82711347 -7564.91024307
entropy T*S EENTRO = 0.01188207
eigenvalues EBANDS = -1101.99831884
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07924294 eV
energy without entropy = -125.09112501 energy(sigma->0) = -125.08320363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1410142E-03 (-0.4444384E-06)
number of electron 78.0000001 magnetization 0.0360544
augmentation part 11.3354232 magnetization 0.0054607
Broyden mixing:
rms(total) = 0.20306E-03 rms(broyden)= 0.20249E-03
rms(prec ) = 0.32344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
7.7252 4.1256 2.9707 2.6208 2.0148 2.0148 1.2035 1.0952 1.0952 0.9814
0.9814 0.8794 0.7749 0.7749 0.7557 0.6535 0.6535 0.6157 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.62056476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52136267
PAW double counting = 7512.75317168 -7564.83569925
entropy T*S EENTRO = 0.01188696
eigenvalues EBANDS = -1101.96867503
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07938396 eV
energy without entropy = -125.09127092 energy(sigma->0) = -125.08334628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8495110E-04 (-0.2544237E-06)
number of electron 78.0000001 magnetization 0.0364456
augmentation part 11.3354023 magnetization 0.0055286
Broyden mixing:
rms(total) = 0.12642E-03 rms(broyden)= 0.12479E-03
rms(prec ) = 0.20126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
7.8870 4.2072 3.2165 2.7072 2.1177 2.1177 1.3139 1.3139 1.0425 1.0425
0.9818 0.9818 0.8030 0.8030 0.7614 0.7614 0.6752 0.6169 0.6169 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.64269449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52162711
PAW double counting = 7512.84516849 -7564.92804881
entropy T*S EENTRO = 0.01189314
eigenvalues EBANDS = -1101.94654811
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07946891 eV
energy without entropy = -125.09136204 energy(sigma->0) = -125.08343329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4091222E-04 (-0.1219954E-06)
number of electron 78.0000001 magnetization 0.0364867
augmentation part 11.3354041 magnetization 0.0053537
Broyden mixing:
rms(total) = 0.78008E-04 rms(broyden)= 0.76215E-04
rms(prec ) = 0.12821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
8.0359 4.3564 3.4591 2.9508 2.1816 2.1816 1.4360 1.4360 1.0778 1.0778
1.0521 1.0521 0.8053 0.8053 0.8041 0.8041 0.7233 0.6408 0.6119 0.6263
0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.64625786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52154136
PAW double counting = 7512.90225886 -7564.98545338
entropy T*S EENTRO = 0.01189738
eigenvalues EBANDS = -1101.94262994
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07950982 eV
energy without entropy = -125.09140720 energy(sigma->0) = -125.08347561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2641723E-04 (-0.9370924E-07)
number of electron 78.0000001 magnetization 0.0365671
augmentation part 11.3354178 magnetization 0.0052421
Broyden mixing:
rms(total) = 0.57446E-04 rms(broyden)= 0.55571E-04
rms(prec ) = 0.87913E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7976
8.1827 5.1570 3.8539 3.0277 2.2811 2.2811 1.6223 1.6223 1.0633 1.0633
1.0516 1.0516 0.8850 0.8850 0.7747 0.7747 0.7854 0.6712 0.6712 0.6150
0.6150 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.64236293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52127366
PAW double counting = 7512.88969517 -7564.97290517
entropy T*S EENTRO = 0.01190129
eigenvalues EBANDS = -1101.94627203
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07953624 eV
energy without entropy = -125.09143753 energy(sigma->0) = -125.08350334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9301006E-05 (-0.4331733E-07)
number of electron 78.0000001 magnetization 0.0365671
augmentation part 11.3354178 magnetization 0.0052421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5022.74222878
-Hartree energ DENC = -9008.64088718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52122020
PAW double counting = 7512.88646458 -7564.96968723
entropy T*S EENTRO = 0.01190449
eigenvalues EBANDS = -1101.94769417
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.07954554 eV
energy without entropy = -125.09145003 energy(sigma->0) = -125.08351370
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.9784 2 -59.0138 3 -58.0436 4 -57.9490 5 -58.0046
6 -58.3911 7 -57.9836 8 -41.3419 9 -41.3434 10 -41.2335
11 -41.2192 12 -41.2858 13 -41.1617 14 -41.4858 15 -41.7223
16 -41.2845 17 -41.2504 18 -41.3419 19 -51.0575 20 -49.1067
21 -47.8074 22 -40.4498 23 -62.9006 24 -80.6281 25 -80.2547
26 -80.9640 27 -79.6924
E-fermi : -5.2327 XC(G=0): -0.9779 alpha+bet : -0.5049
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8298 1.00000
2 -27.3154 1.00000
3 -26.9194 1.00000
4 -26.4817 1.00000
5 -26.3915 1.00000
6 -26.3288 1.00000
7 -25.6131 1.00000
8 -24.9496 1.00000
9 -24.4058 1.00000
10 -20.6152 1.00000
11 -18.1302 1.00000
12 -17.2879 1.00000
13 -15.7810 1.00000
14 -14.8579 1.00000
15 -13.6574 1.00000
16 -12.8091 1.00000
17 -12.6983 1.00000
18 -12.4368 1.00000
19 -11.5628 1.00000
20 -11.1356 1.00000
21 -10.7358 1.00000
22 -10.2140 1.00000
23 -9.8573 1.00000
24 -9.5273 1.00000
25 -8.9543 1.00000
26 -8.6079 1.00000
27 -8.5531 1.00000
28 -8.0825 1.00000
29 -7.9303 1.00000
30 -7.8845 1.00000
31 -7.8580 1.00000
32 -7.7716 1.00000
33 -7.4548 1.00000
34 -7.3960 1.00000
35 -7.3297 1.00000
36 -7.2320 1.00000
37 -6.8597 1.00000
38 -6.1674 1.00000
39 -5.4213 1.01820
40 -3.3195 -0.00000
41 -0.8051 -0.00000
42 -0.2882 -0.00000
43 -0.0810 -0.00000
44 -0.0144 -0.00000
45 0.1955 0.00000
46 0.3683 0.00000
47 0.4776 0.00000
48 0.5892 0.00000
49 0.7506 0.00000
50 0.7788 0.00000
51 0.9007 0.00000
52 1.0040 0.00000
53 1.0734 0.00000
54 1.1388 0.00000
55 1.1625 0.00000
56 1.2541 0.00000
57 1.3208 0.00000
58 1.3245 0.00000
59 1.3693 0.00000
60 1.3877 0.00000
61 1.4703 0.00000
62 1.6705 0.00000
63 1.7420 0.00000
64 1.8023 0.00000
65 1.8434 0.00000
66 1.8804 0.00000
67 1.8933 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.8299 1.00000
2 -27.3155 1.00000
3 -26.9183 1.00000
4 -26.4702 1.00000
5 -26.3900 1.00000
6 -26.3223 1.00000
7 -25.6127 1.00000
8 -24.9497 1.00000
9 -24.4058 1.00000
10 -20.6124 1.00000
11 -18.1271 1.00000
12 -17.2866 1.00000
13 -15.7794 1.00000
14 -14.8580 1.00000
15 -13.6563 1.00000
16 -12.8043 1.00000
17 -12.6978 1.00000
18 -12.4370 1.00000
19 -11.5591 1.00000
20 -11.1332 1.00000
21 -10.7271 1.00000
22 -10.2095 1.00000
23 -9.8544 1.00000
24 -9.5260 1.00000
25 -8.9540 1.00000
26 -8.6053 1.00000
27 -8.5517 1.00000
28 -8.0823 1.00000
29 -7.9294 1.00000
30 -7.8834 1.00000
31 -7.8568 1.00000
32 -7.7707 1.00000
33 -7.4527 1.00000
34 -7.3948 1.00000
35 -7.3258 1.00000
36 -7.2319 1.00000
37 -6.8421 1.00000
38 -6.1522 1.00000
39 -5.3866 0.98180
40 -3.3125 -0.00000
41 -0.7940 -0.00000
42 -0.2794 -0.00000
43 -0.0773 -0.00000
44 -0.0102 -0.00000
45 0.1993 0.00000
46 0.3797 0.00000
47 0.4889 0.00000
48 0.6317 0.00000
49 0.7594 0.00000
50 0.7968 0.00000
51 0.9049 0.00000
52 1.0241 0.00000
53 1.1009 0.00000
54 1.1615 0.00000
55 1.1810 0.00000
56 1.2818 0.00000
57 1.3519 0.00000
58 1.3575 0.00000
59 1.3828 0.00000
60 1.4216 0.00000
61 1.4834 0.00000
62 1.6860 0.00000
63 1.7658 0.00000
64 1.8270 0.00000
65 1.8698 0.00000
66 1.9018 0.00000
67 1.9187 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
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0.013 -25.888 0.024 0.000 -0.054 -0.006 8.025 -0.011
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0.041 0.000 0.005 -25.815 0.006 -0.019 0.000 -0.002
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8.004 -0.006 0.001 -0.019 0.001 2.229 0.003 -0.002
-0.006 8.025 -0.011 0.000 0.025 0.003 2.218 0.006
0.001 -0.011 8.011 -0.002 0.023 -0.002 0.006 2.227
-0.019 0.000 -0.002 7.990 -0.003 0.012 0.002 0.002
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0.002 0.004 0.000 0.002 0.004 0.007 0.002 0.002
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0.001 0.011 -0.023 0.011 0.002 -0.002 -0.009 0.028
0.012 0.001 -0.006 -0.018 0.010 -0.005 -0.002 -0.006
pseudopotential strength for first ion, spin component: 2
-25.845 0.013 -0.002 0.041 -0.002 8.004 -0.006 0.001
0.013 -25.888 0.024 0.000 -0.054 -0.006 8.025 -0.011
-0.002 0.024 -25.859 0.005 -0.050 0.001 -0.011 8.011
0.041 0.000 0.005 -25.815 0.006 -0.019 0.000 -0.002
-0.002 -0.054 -0.050 0.006 -25.842 0.001 0.025 0.023
8.004 -0.006 0.001 -0.019 0.001 2.229 0.003 -0.002
-0.006 8.025 -0.011 0.000 0.025 0.003 2.218 0.006
0.001 -0.011 8.011 -0.002 0.023 -0.002 0.006 2.227
-0.019 0.000 -0.002 7.990 -0.003 0.012 0.002 0.002
0.001 0.025 0.023 -0.003 8.003 0.000 -0.012 -0.012
0.002 0.004 0.000 0.002 0.004 0.007 0.002 0.002
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0.007 -0.013 -0.004 0.000 -0.007 0.006 0.020 0.001
0.000 0.007 -0.015 0.007 0.001 -0.001 -0.005 0.017
0.007 0.000 -0.004 -0.012 0.007 -0.003 -0.001 -0.003
0.011 -0.022 -0.006 0.001 -0.010 0.011 0.033 0.001
0.001 0.011 -0.023 0.011 0.002 -0.002 -0.009 0.028
0.012 0.001 -0.006 -0.018 0.010 -0.005 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.001 -0.001 0.000 2.005 0.004 -0.004 -0.001 0.001 0.028 0.015 0.012 0.150 0.207 -0.057 -0.091
0.010 0.003 -0.001 0.011 0.004 0.095 0.014 0.001 0.045 0.013 0.045 0.005 0.073 0.178 0.199 -0.034
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0.011 0.008 0.002 0.049 0.001 0.045 0.021 0.001 0.265 -0.006 0.040 0.002 0.184 0.043 0.983 -0.062
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0.004 0.012 -0.000 0.003 0.012 0.005 0.015 -0.002 0.002 0.015 0.133 0.019 -0.017 0.147 0.021 0.007
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0.064 -0.018 0.109 -0.014 0.207 0.178 0.033 0.173 0.043 0.558 0.734 0.147 1.246 4.518 0.261 -0.490
0.024 0.063 0.041 0.380 -0.057 0.199 0.160 0.004 0.983 -0.016 0.085 0.021 0.432 0.261 5.988 -0.169
0.024 0.023 -0.038 -0.038 -0.091 -0.034 0.051 -0.045 -0.062 -0.138 0.080 0.007 -1.204 -0.490 -0.169 0.423
-0.038 0.010 -0.063 0.019 -0.119 -0.059 -0.021 -0.056 -0.010 -0.197 -0.341 -0.061 -0.491 -1.561 -0.100 0.194
-0.014 -0.038 -0.026 -0.215 0.039 -0.086 -0.056 0.011 -0.352 -0.000 -0.024 -0.009 -0.171 -0.097 -2.150 0.070
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.001 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 0.000 -0.001 0.001 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.001 -0.001 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 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 7.73819 7.73819 7.73819
Ewald 2428.94012 1096.31165 1497.48662 715.56636 -279.75917 -181.97026
Hartree 3717.90275 2502.32197 2788.41167 626.26337 -323.33497 -246.21334
E(xc) -334.62432 -335.29801 -334.68520 0.19646 0.13310 0.10945
Local -7090.56125 -4478.04601 -5192.86849 -1313.36309 585.47358 435.04128
n-local -109.70595 -121.31969 -116.35091 0.45992 6.17970 2.68332
augment 212.13199 212.01364 211.09915 -1.99185 -0.38487 -1.40469
Kinetic 1176.92191 1175.54979 1165.22830 -12.94771 8.26406 -3.13951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.7434331 59.2715280 26.0593173 14.1834516 -3.4285737 5.1062583
in kB 4.1506756 28.1373329 12.3708585 6.7331569 -1.6276098 2.4240389
external PRESSURE = 14.8862890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.919E+02 0.110E+03 0.528E+02 -.966E+02 -.113E+03 -.503E+02 0.152E+01 0.354E+01 -.870E+01 0.249E-03 0.177E-03 -.693E-03
0.849E+01 0.467E+02 0.761E+02 -.905E+01 -.460E+02 -.762E+02 -.260E+01 -.204E+00 0.152E+00 -.105E-03 0.697E-04 0.864E-05
0.516E+02 -.194E+03 0.120E+01 -.516E+02 0.193E+03 -.861E+00 0.182E+00 0.295E+00 -.297E+00 0.251E-04 -.258E-03 -.694E-04
-.939E+02 -.166E+03 -.121E+03 0.940E+02 0.166E+03 0.121E+03 -.284E-01 0.581E-01 -.471E+00 -.223E-03 -.193E-03 -.199E-03
-.206E+03 0.275E+02 -.785E+02 0.206E+03 -.274E+02 0.790E+02 -.257E+00 -.270E-01 -.545E+00 -.418E-03 0.137E-03 -.853E-04
-.171E+03 0.735E+02 0.129E+03 0.172E+03 -.746E+02 -.129E+03 -.119E+01 -.366E-01 -.521E-01 -.415E-03 0.140E-03 0.785E-04
0.440E+02 -.140E+02 0.214E+03 -.442E+02 0.142E+02 -.214E+03 0.475E+00 0.550E-01 -.372E+00 0.581E-04 0.845E-06 0.270E-03
0.415E+01 -.866E+02 0.432E+02 -.408E+01 0.912E+02 -.469E+02 0.352E-01 -.428E+01 0.350E+01 -.894E-05 -.835E-04 0.836E-05
0.552E+02 -.491E+02 -.326E+02 -.602E+02 0.495E+02 0.356E+02 0.485E+01 -.431E+00 -.288E+01 0.327E-04 -.535E-04 -.384E-04
-.501E+02 -.805E+02 -.520E+01 0.533E+02 0.856E+02 0.431E+01 -.301E+01 -.471E+01 0.855E+00 -.612E-04 -.600E-04 -.185E-04
-.252E+01 -.308E+02 -.819E+02 0.913E+00 0.308E+02 0.878E+02 0.154E+01 -.663E-01 -.550E+01 -.276E-04 -.313E-04 -.585E-04
-.906E+02 -.982E+01 -.127E+02 0.964E+02 0.108E+02 0.131E+02 -.553E+01 -.986E+00 -.377E+00 -.115E-03 0.169E-04 -.889E-05
-.298E+02 0.520E+02 -.534E+02 0.286E+02 -.564E+02 0.572E+02 0.117E+01 0.420E+01 -.359E+01 -.779E-04 0.370E-04 -.269E-04
-.431E+02 0.721E+02 0.347E+02 0.444E+02 -.774E+02 -.360E+02 -.117E+01 0.523E+01 0.134E+01 -.773E-04 0.211E-04 -.440E-05
-.600E+02 -.321E+02 0.663E+02 0.622E+02 0.353E+02 -.701E+02 -.245E+01 -.313E+01 0.367E+01 -.897E-04 0.917E-05 0.158E-04
-.175E+02 -.499E+02 0.716E+02 0.198E+02 0.539E+02 -.748E+02 -.213E+01 -.387E+01 0.303E+01 -.163E-04 -.301E-04 0.682E-04
0.647E+02 -.208E+02 0.413E+02 -.703E+02 0.218E+02 -.410E+02 0.549E+01 -.103E+01 -.344E+00 0.558E-04 -.625E-05 0.479E-04
-.274E+01 0.533E+02 0.674E+02 0.330E+01 -.581E+02 -.701E+02 -.591E+00 0.474E+01 0.275E+01 0.174E-05 0.310E-04 0.586E-04
0.392E+02 0.668E+02 0.130E+03 -.522E+02 -.730E+02 -.171E+03 0.519E+01 0.272E+01 0.166E+02 -.211E-05 0.426E-04 0.159E-05
0.132E+03 0.697E+02 -.514E+02 -.160E+03 -.890E+02 0.576E+02 0.129E+02 0.865E+01 -.314E+01 0.346E-04 -.409E-04 -.585E-05
-.367E+02 0.410E+02 -.144E+03 0.385E+02 -.496E+02 0.166E+03 -.118E+01 0.469E+01 -.123E+02 -.143E-04 -.600E-04 0.705E-04
0.156E+02 0.549E+01 0.205E+02 -.138E+02 -.604E+01 -.204E+02 0.141E+01 0.769E-01 -.780E-01 0.147E-04 0.215E-04 -.293E-05
0.295E+02 -.150E+03 0.305E+02 -.196E+02 0.276E+03 -.418E+02 -.155E+01 -.256E+02 0.280E+01 0.701E-04 -.573E-04 0.810E-05
-.168E+02 0.425E+03 0.691E+02 0.402E+02 -.440E+03 -.835E+01 -.155E+02 0.186E+02 -.360E+02 -.348E-04 0.256E-03 0.134E-03
0.345E+03 -.217E+02 -.306E+03 -.318E+03 0.624E+02 0.314E+03 -.146E+02 -.300E+02 -.921E+01 0.253E-03 -.211E-03 -.117E-03
-.302E+03 -.619E+02 -.304E+03 0.327E+03 0.916E+02 0.274E+03 -.216E+02 -.246E+02 0.225E+02 -.261E-03 -.128E-03 -.237E-03
0.265E+03 -.724E+02 0.163E+03 -.287E+03 -.725E+02 -.159E+03 0.155E+02 0.431E+02 0.591E+01 0.427E-03 -.341E-04 0.108E-03
-----------------------------------------------------------------------------------------------
0.231E+02 0.309E+01 0.207E+02 0.114E-12 0.853E-13 -.853E-13 -.231E+02 -.310E+01 -.207E+02 -.726E-03 -.286E-03 -.686E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.21463 7.31327 8.65696 -3.132711 0.610072 -6.223744
8.59652 9.28344 6.25708 -3.165241 0.435871 -0.012100
8.48906 10.58083 7.07363 0.133332 -0.014611 0.040634
9.71510 10.61934 8.00939 0.031949 -0.144860 -0.222297
10.55536 9.37346 7.65888 -0.056591 0.098326 -0.049421
10.10106 8.98906 6.25045 -0.704848 -1.099822 0.845029
7.92825 9.32869 4.89102 0.267867 0.240970 -0.235600
8.49617 11.42428 6.37759 0.105445 0.358768 -0.231908
7.55228 10.65835 7.62626 -0.219694 0.039440 0.087500
10.29560 11.52379 7.83545 0.188629 0.333392 -0.037321
9.42237 10.62832 9.05581 -0.074606 -0.027681 0.395084
11.62678 9.56828 7.72394 0.291160 0.018114 0.005953
10.32573 8.55777 8.34884 -0.049131 -0.199098 0.152869
10.33852 7.95027 5.98040 0.094745 -0.031890 -0.045117
10.57831 9.64201 5.49884 -0.247970 0.093173 -0.147297
8.37786 10.12337 4.27365 0.142266 0.107593 -0.175417
6.85403 9.53742 4.96663 -0.048480 0.002905 -0.039204
8.05177 8.38127 4.35107 -0.029466 -0.097058 -0.024258
6.09430 5.38453 7.19218 -7.813205 -3.539017 -24.839475
4.11492 6.95254 9.91752 -15.162343 -10.685687 3.051808
7.63715 7.43241 10.52048 0.614189 -3.887062 10.028876
7.22807 8.70159 6.78155 3.158657 -0.479979 0.030412
5.13751 9.39813 7.09791 8.313966 99.988820 -8.540477
6.31909 5.48612 7.90461 7.931994 3.894336 24.735466
4.75037 7.39440 9.77476 13.126445 10.675187 -1.119020
7.58317 7.74160 9.74107 3.200412 5.123341 -7.397498
5.09170 8.81380 7.15174 -6.896772 -101.813541 9.966523
-----------------------------------------------------------------------------------
total drift: 0.000478 -0.010272 -0.001839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.0795455391 eV
energy without entropy= -125.0914500331 energy(sigma->0) = -125.08351370
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.824 1.007 10.212 12.043
2 0.670 1.353 0.030 2.053
3 0.674 1.491 0.030 2.195
4 0.670 1.493 0.029 2.193
5 0.671 1.493 0.030 2.194
6 0.673 1.482 0.030 2.184
7 0.676 1.502 0.027 2.205
8 0.168 0.002 0.000 0.170
9 0.168 0.002 0.000 0.171
10 0.169 0.002 0.000 0.172
11 0.169 0.002 0.000 0.171
12 0.168 0.002 0.000 0.170
13 0.168 0.002 0.000 0.170
14 0.165 0.002 0.000 0.167
15 0.164 0.002 0.000 0.166
16 0.165 0.002 0.000 0.167
17 0.165 0.002 0.000 0.168
18 0.165 0.002 0.000 0.168
19 0.257 0.017 0.001 0.275
20 0.232 0.015 0.001 0.248
21 0.204 0.011 0.001 0.216
22 0.112 0.001 0.000 0.113
23 0.394 0.033 0.003 0.429
24 1.261 3.037 0.018 4.315
25 1.243 3.077 0.015 4.334
26 1.247 3.035 0.015 4.296
27 1.284 3.140 0.022 4.447
--------------------------------------------------
tot 12.93 22.21 10.46 45.60
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.001
2 0.000 0.004 0.000 0.004
3 0.000 0.001 0.000 0.001
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 0.001 0.000 0.001
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 -0.000 0.000 0.000 -0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 -0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 0.000 0.000 0.000
19 0.000 -0.000 -0.000 0.000
20 -0.000 0.000 0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 0.001 0.000 0.000 0.001
23 -0.000 0.000 0.000 0.000
24 -0.000 -0.000 0.000 -0.000
25 0.000 0.000 -0.000 0.000
26 -0.000 -0.000 -0.000 -0.000
27 0.000 0.012 0.000 0.012
--------------------------------------------------
tot 0.00 0.02 0.00 0.02
total amount of memory used by VASP MPI-rank0 745475. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2941. kBytes
fftplans : 141100. kBytes
grid : 438476. kBytes
one-center: 839. kBytes
wavefun : 132119. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 177.534
User time (sec): 175.271
System time (sec): 2.264
Elapsed time (sec): 177.773
Maximum memory used (kb): 1874504.
Average memory used (kb): N/A
Minor page faults: 195321
Major page faults: 0
Voluntary context switches: 2161