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 00:41:59
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 0.394 0.482 0.589- 26 1.90 25 1.92 24 1.98 27 2.10
2 0.576 0.621 0.410- 22 1.21 7 1.52 6 1.54 3 1.54
3 0.565 0.707 0.466- 9 1.10 8 1.10 2 1.54 4 1.55
4 0.648 0.713 0.527- 11 1.09 10 1.10 5 1.54 3 1.55
5 0.703 0.629 0.507- 12 1.10 13 1.10 6 1.53 4 1.54
6 0.676 0.603 0.412- 14 1.10 15 1.11 5 1.53 2 1.54
7 0.533 0.624 0.318- 17 1.10 18 1.10 16 1.10 2 1.52
8 0.562 0.764 0.421- 3 1.10
9 0.503 0.708 0.504- 3 1.10
10 0.686 0.773 0.511- 4 1.10
11 0.629 0.718 0.598- 4 1.09
12 0.775 0.640 0.515- 5 1.10
13 0.684 0.575 0.553- 5 1.10
14 0.694 0.534 0.394- 6 1.10
15 0.709 0.648 0.363- 6 1.11
16 0.562 0.678 0.278- 7 1.10
17 0.461 0.636 0.322- 7 1.10
18 0.544 0.561 0.282- 7 1.10
19 0.392 0.361 0.478- 24 0.89
20 0.257 0.449 0.678- 25 0.90
21 0.502 0.508 0.707- 26 0.92
22 0.524 0.571 0.447- 2 1.21
23 0.367 0.620 0.491- 27 0.84
24 0.397 0.361 0.538- 19 0.89 1 1.98
25 0.305 0.485 0.682- 20 0.90 1 1.92
26 0.501 0.518 0.647- 21 0.92 1 1.90
27 0.350 0.567 0.487- 23 0.84 1 2.10
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)
0.393695910 0.481898150 0.589152430
0.575655270 0.621035820 0.410406270
0.564999090 0.706914290 0.465853410
0.647614400 0.712873310 0.527346610
0.703282850 0.628557810 0.507401760
0.676426160 0.603231550 0.412209620
0.533104930 0.623829430 0.318307200
0.561545490 0.764398080 0.420501420
0.502577190 0.707976810 0.504031780
0.686373930 0.772736200 0.511371310
0.629372200 0.717659780 0.597767580
0.774998730 0.640146630 0.515121770
0.684279780 0.574671840 0.553124570
0.693583220 0.534218440 0.394286610
0.709328720 0.647508290 0.363381330
0.562451440 0.677872820 0.278044760
0.460909460 0.635686780 0.322073110
0.543566370 0.561014820 0.282043850
0.391611310 0.360874400 0.478494500
0.257434850 0.449123110 0.678266130
0.501514850 0.507784110 0.707353020
0.524251010 0.571192920 0.447215440
0.366837510 0.620116670 0.491161990
0.396676990 0.360561170 0.537613510
0.305305500 0.485279690 0.681803130
0.500710530 0.518351870 0.646841660
0.350270870 0.567041450 0.486672160
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)
0.39369591 0.48189815 0.58915243
0.57565527 0.62103582 0.41040627
0.56499909 0.70691429 0.46585341
0.64761440 0.71287331 0.52734661
0.70328285 0.62855781 0.50740176
0.67642616 0.60323155 0.41220962
0.53310493 0.62382943 0.31830720
0.56154549 0.76439808 0.42050142
0.50257719 0.70797681 0.50403178
0.68637393 0.77273620 0.51137131
0.62937220 0.71765978 0.59776758
0.77499873 0.64014663 0.51512177
0.68427978 0.57467184 0.55312457
0.69358322 0.53421844 0.39428661
0.70932872 0.64750829 0.36338133
0.56245144 0.67787282 0.27804476
0.46090946 0.63568678 0.32207311
0.54356637 0.56101482 0.28204385
0.39161131 0.36087440 0.47849450
0.25743485 0.44912311 0.67826613
0.50151485 0.50778411 0.70735302
0.52425101 0.57119292 0.44721544
0.36683751 0.62011667 0.49116199
0.39667699 0.36056117 0.53761351
0.30530550 0.48527969 0.68180313
0.50071053 0.51835187 0.64684166
0.35027087 0.56704145 0.48667216
position of ions in cartesian coordinates (Angst):
5.90543865 7.22847225 8.83728645
8.63482905 9.31553730 6.15609405
8.47498635 10.60371435 6.98780115
9.71421600 10.69309965 7.91019915
10.54924275 9.42836715 7.61102640
10.14639240 9.04847325 6.18314430
7.99657395 9.35744145 4.77460800
8.42318235 11.46597120 6.30752130
7.53865785 10.61965215 7.56047670
10.29560895 11.59104300 7.67056965
9.44058300 10.76489670 8.96651370
11.62498095 9.60219945 7.72682655
10.26419670 8.62007760 8.29686855
10.40374830 8.01327660 5.91429915
10.63993080 9.71262435 5.45071995
8.43677160 10.16809230 4.17067140
6.91364190 9.53530170 4.83109665
8.15349555 8.41522230 4.23065775
5.87416965 5.41311600 7.17741750
3.86152275 6.73684665 10.17399195
7.52272275 7.61676165 10.61029530
7.86376515 8.56789380 6.70823160
5.50256265 9.30175005 7.36742985
5.95015485 5.40841755 8.06420265
4.57958250 7.27919535 10.22704695
7.51065795 7.77527805 9.70262490
5.25406305 8.50562175 7.30008240
--------------------------------------------------------------------------------------------------------
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 745467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2933. 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 1623
Maximum index for augmentation-charges 6595 (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) : 0.6370653E+03 (-0.2097702E+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 = 4758.06033575
-Hartree energ DENC = -8460.48426945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.26157682
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.05133542
eigenvalues EBANDS = -616.24280005
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.06525095 eV
energy without entropy = 637.01391553 energy(sigma->0) = 637.04813914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5366633E+03 (-0.4935962E+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 = 4758.06033575
-Hartree energ DENC = -8460.48426945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.26157682
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.00583215
eigenvalues EBANDS = -1152.86060274
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.40194498 eV
energy without entropy = 100.39611284 energy(sigma->0) = 100.40000093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2132945E+03 (-0.2112379E+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 = 4758.06033575
-Hartree energ DENC = -8460.48426945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.26157682
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.00579843
eigenvalues EBANDS = -1366.15509123
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.89257723 eV
energy without entropy = -112.89837565 energy(sigma->0) = -112.89451004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1749714E+02 (-0.1741427E+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 = 4758.06033575
-Hartree energ DENC = -8460.48426945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.26157682
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.00579877
eigenvalues EBANDS = -1383.65222681
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.38971246 eV
energy without entropy = -130.39551123 energy(sigma->0) = -130.39164538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4249392E+00 (-0.4242482E+00)
number of electron 77.9999918 magnetization 20.5515811
augmentation part 12.0545952 magnetization 20.5967882
Broyden mixing:
rms(total) = 0.37683E+01 rms(broyden)= 0.37667E+01
rms(prec ) = 0.40801E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8460.48426945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.26157682
PAW double counting = 3633.50781609 -3681.40564863
entropy T*S EENTRO = 0.00579912
eigenvalues EBANDS = -1384.07716635
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.81465166 eV
energy without entropy = -130.82045078 energy(sigma->0) = -130.81658470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.8017893E+02 (-0.1845653E+02)
number of electron 77.9999932 magnetization 15.4536773
augmentation part 11.3813049 magnetization 15.0429365
Broyden mixing:
rms(total) = 0.16968E+01 rms(broyden)= 0.16955E+01
rms(prec ) = 0.18303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8635.63438893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.94916289
PAW double counting = 4892.00331524 -4939.13587842
entropy T*S EENTRO = 0.00580969
eigenvalues EBANDS = -1204.20098628
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.63572507 eV
energy without entropy = -50.64153475 energy(sigma->0) = -50.63766163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4034413E+02 (-0.3437235E+01)
number of electron 77.9999935 magnetization 11.4787661
augmentation part 11.1449100 magnetization 11.1184109
Broyden mixing:
rms(total) = 0.10886E+01 rms(broyden)= 0.10884E+01
rms(prec ) = 0.11485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
1.0031 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8713.87610667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19691191
PAW double counting = 5947.49732783 -5996.42756942
entropy T*S EENTRO = 0.00607594
eigenvalues EBANDS = -1135.75373863
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97985831 eV
energy without entropy = -90.98593425 energy(sigma->0) = -90.98188362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1263768E+02 (-0.6093427E+00)
number of electron 77.9999934 magnetization 6.5161630
augmentation part 11.1337970 magnetization 6.2370675
Broyden mixing:
rms(total) = 0.68858E+00 rms(broyden)= 0.68854E+00
rms(prec ) = 0.72443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
1.7439 1.1311 0.6396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8741.52772896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.23836325
PAW double counting = 6571.93870146 -6622.24221208
entropy T*S EENTRO = 0.01159255
eigenvalues EBANDS = -1111.41349377
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.61753682 eV
energy without entropy = -103.62912937 energy(sigma->0) = -103.62140100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 325
total energy-change (2. order) :-0.2303033E+02 (-0.1145005E+01)
number of electron 77.9999934 magnetization 4.3647209
augmentation part 11.1247234 magnetization 4.1889483
Broyden mixing:
rms(total) = 0.28883E+00 rms(broyden)= 0.28866E+00
rms(prec ) = 0.30750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.1136 1.3566 0.7764 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8767.52174932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.72698604
PAW double counting = 7177.96605498 -7229.25736796
entropy T*S EENTRO = 0.00775016
eigenvalues EBANDS = -1090.94678302
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.64786839 eV
energy without entropy = -126.65561855 energy(sigma->0) = -126.65045178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8352726E+01 (-0.4510365E+00)
number of electron 77.9999935 magnetization 2.8050660
augmentation part 11.0952181 magnetization 2.6577908
Broyden mixing:
rms(total) = 0.19547E+00 rms(broyden)= 0.19531E+00
rms(prec ) = 0.21250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.9922 1.9922 0.8562 0.8562 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8773.56639310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.00141442
PAW double counting = 7260.66414715 -7311.77026234
entropy T*S EENTRO = 0.01194713
eigenvalues EBANDS = -1087.71868867
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.00059466 eV
energy without entropy = -135.01254179 energy(sigma->0) = -135.00457704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3820549E+01 (-0.1716246E+00)
number of electron 77.9999934 magnetization 1.3912073
augmentation part 11.0943370 magnetization 1.2828587
Broyden mixing:
rms(total) = 0.11163E+00 rms(broyden)= 0.11153E+00
rms(prec ) = 0.12314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
2.3383 2.3383 1.1057 0.9328 0.7167 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8770.02409450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.79276934
PAW double counting = 7172.67954813 -7223.44858475
entropy T*S EENTRO = 0.01258653
eigenvalues EBANDS = -1092.21060906
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.82114357 eV
energy without entropy = -138.83373010 energy(sigma->0) = -138.82533908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2296633E+01 (-0.8327407E-01)
number of electron 77.9999934 magnetization 0.4999803
augmentation part 11.0968816 magnetization 0.4174719
Broyden mixing:
rms(total) = 0.60227E-01 rms(broyden)= 0.60160E-01
rms(prec ) = 0.70099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.8449 2.0721 1.8093 0.9174 0.9174 0.6989 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8770.24513716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.85906993
PAW double counting = 7143.86786312 -7194.51564448
entropy T*S EENTRO = 0.01290314
eigenvalues EBANDS = -1092.47407171
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.11777643 eV
energy without entropy = -141.13067957 energy(sigma->0) = -141.12207747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 287
total energy-change (2. order) :-0.1262378E+01 (-0.2353354E-01)
number of electron 77.9999934 magnetization 0.1683684
augmentation part 11.0931828 magnetization 0.1205451
Broyden mixing:
rms(total) = 0.26075E-01 rms(broyden)= 0.26034E-01
rms(prec ) = 0.35023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
3.5958 1.9868 1.9868 0.9372 0.8754 0.8754 0.6160 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8771.63783117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.66777890
PAW double counting = 7123.61816732 -7174.20138604
entropy T*S EENTRO = 0.01216583
eigenvalues EBANDS = -1091.21628982
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.38015426 eV
energy without entropy = -142.39232009 energy(sigma->0) = -142.38420953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 295
total energy-change (2. order) :-0.7094244E+00 (-0.5522095E-02)
number of electron 77.9999934 magnetization 0.0272504
augmentation part 11.0926770 magnetization 0.0001845
Broyden mixing:
rms(total) = 0.13434E-01 rms(broyden)= 0.13414E-01
rms(prec ) = 0.21367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
4.0078 2.0270 2.0270 1.0878 1.0878 0.9392 0.6152 0.7288 0.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8771.67211265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.91001909
PAW double counting = 7106.69828454 -7157.24569792
entropy T*S EENTRO = 0.01187222
eigenvalues EBANDS = -1091.16918463
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.08957861 eV
energy without entropy = -143.10145083 energy(sigma->0) = -143.09353602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 341
total energy-change (2. order) :-0.6440579E-01 (-0.1173210E-02)
number of electron 77.9999934 magnetization -0.0163000
augmentation part 11.0914412 magnetization -0.0276672
Broyden mixing:
rms(total) = 0.80840E-02 rms(broyden)= 0.80712E-02
rms(prec ) = 0.14651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
4.1533 2.1866 2.1866 1.4530 0.9282 0.9282 0.8347 0.8347 0.6157 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8772.16583440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.83519109
PAW double counting = 7105.80144666 -7156.34821638
entropy T*S EENTRO = 0.01174161
eigenvalues EBANDS = -1090.66555372
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15398441 eV
energy without entropy = -143.16572602 energy(sigma->0) = -143.15789828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7605909E-02 (-0.1687086E-03)
number of electron 77.9999934 magnetization -0.0413286
augmentation part 11.0907282 magnetization -0.0434191
Broyden mixing:
rms(total) = 0.45274E-02 rms(broyden)= 0.45180E-02
rms(prec ) = 0.98052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
4.2939 2.3028 2.3028 1.7682 1.0149 1.0149 0.9519 0.7660 0.7660 0.6122
0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8772.72621760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.82053264
PAW double counting = 7107.49313498 -7158.05035643
entropy T*S EENTRO = 0.01170690
eigenvalues EBANDS = -1090.08763154
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16159032 eV
energy without entropy = -143.17329722 energy(sigma->0) = -143.16549262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1527689E-02 (-0.1056560E-03)
number of electron 77.9999934 magnetization -0.0359638
augmentation part 11.0912585 magnetization -0.0327295
Broyden mixing:
rms(total) = 0.36229E-02 rms(broyden)= 0.36176E-02
rms(prec ) = 0.69826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
4.3162 2.3881 2.3881 1.8514 1.1325 0.9691 0.9691 0.7780 0.7780 0.7134
0.6077 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8773.23280785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80603190
PAW double counting = 7107.71448969 -7158.27672569
entropy T*S EENTRO = 0.01169669
eigenvalues EBANDS = -1089.56304348
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16311801 eV
energy without entropy = -143.17481470 energy(sigma->0) = -143.16701690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8986447E-02 (-0.5197391E-04)
number of electron 77.9999934 magnetization -0.0245459
augmentation part 11.0910543 magnetization -0.0206100
Broyden mixing:
rms(total) = 0.24555E-02 rms(broyden)= 0.24545E-02
rms(prec ) = 0.49242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
4.4585 3.0017 2.1031 2.1031 1.3501 1.0566 1.0566 0.8969 0.8969 0.7525
0.7035 0.6073 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8773.80422380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80423420
PAW double counting = 7108.72861962 -7159.29434850
entropy T*S EENTRO = 0.01169091
eigenvalues EBANDS = -1088.99531763
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17210445 eV
energy without entropy = -143.18379536 energy(sigma->0) = -143.17600142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8710953E-02 (-0.7495306E-04)
number of electron 77.9999934 magnetization -0.0174803
augmentation part 11.0908292 magnetization -0.0138633
Broyden mixing:
rms(total) = 0.20893E-02 rms(broyden)= 0.20884E-02
rms(prec ) = 0.30401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
4.6537 3.4055 2.2474 2.2474 1.5863 1.0683 0.9442 0.9442 0.8063 0.8063
0.7422 0.6816 0.6091 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8774.62999377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80090450
PAW double counting = 7108.04722987 -7158.61290370
entropy T*S EENTRO = 0.01168241
eigenvalues EBANDS = -1088.17497545
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18081541 eV
energy without entropy = -143.19249782 energy(sigma->0) = -143.18470954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2305774E-02 (-0.1088586E-04)
number of electron 77.9999934 magnetization -0.0069403
augmentation part 11.0909682 magnetization -0.0042949
Broyden mixing:
rms(total) = 0.11208E-02 rms(broyden)= 0.11201E-02
rms(prec ) = 0.17850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
5.0012 3.8964 2.3644 2.3644 1.6479 1.2150 1.0254 1.0254 0.8740 0.8740
0.8911 0.7450 0.6656 0.6063 0.6291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8774.92875777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.79982665
PAW double counting = 7107.36211979 -7157.92601257
entropy T*S EENTRO = 0.01167866
eigenvalues EBANDS = -1087.87921667
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18312118 eV
energy without entropy = -143.19479984 energy(sigma->0) = -143.18701407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1634590E-02 (-0.9829800E-05)
number of electron 77.9999934 magnetization -0.0030401
augmentation part 11.0909624 magnetization -0.0017782
Broyden mixing:
rms(total) = 0.10007E-02 rms(broyden)= 0.99923E-03
rms(prec ) = 0.13227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
5.6660 4.1281 2.4332 2.4332 1.6042 1.6042 0.9974 0.9974 0.9068 0.9068
0.8228 0.8228 0.7200 0.6617 0.6082 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.22582956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80261649
PAW double counting = 7106.96136276 -7157.52218132
entropy T*S EENTRO = 0.01167736
eigenvalues EBANDS = -1087.58964223
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18475577 eV
energy without entropy = -143.19643313 energy(sigma->0) = -143.18864822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2348260E-03 (-0.1658174E-05)
number of electron 77.9999934 magnetization -0.0007522
augmentation part 11.0909070 magnetization -0.0000066
Broyden mixing:
rms(total) = 0.51492E-03 rms(broyden)= 0.51460E-03
rms(prec ) = 0.74561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
6.5290 4.2729 2.5355 2.5355 1.7829 1.7829 1.0178 1.0178 1.0594 1.0594
0.8214 0.8214 0.8020 0.7237 0.6547 0.6054 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.35210515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80478397
PAW double counting = 7107.00146341 -7157.56145789
entropy T*S EENTRO = 0.01167640
eigenvalues EBANDS = -1087.46659207
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18499060 eV
energy without entropy = -143.19666700 energy(sigma->0) = -143.18888273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1888017E-03 (-0.1186843E-05)
number of electron 77.9999934 magnetization 0.0002434
augmentation part 11.0908695 magnetization 0.0005085
Broyden mixing:
rms(total) = 0.32305E-03 rms(broyden)= 0.32209E-03
rms(prec ) = 0.48192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
7.2666 4.3766 2.5625 2.5625 1.9424 1.9424 0.9455 0.9455 1.0834 1.0834
0.9911 0.8478 0.8478 0.7380 0.7144 0.6055 0.6421 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.43464501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80580074
PAW double counting = 7106.96949521 -7157.52864626
entropy T*S EENTRO = 0.01167552
eigenvalues EBANDS = -1087.38610033
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18517940 eV
energy without entropy = -143.19685492 energy(sigma->0) = -143.18907124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1278421E-03 (-0.3641780E-06)
number of electron 77.9999934 magnetization 0.0004656
augmentation part 11.0908683 magnetization 0.0004871
Broyden mixing:
rms(total) = 0.18753E-03 rms(broyden)= 0.18735E-03
rms(prec ) = 0.29995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
7.8078 4.4082 2.9404 2.2177 2.2177 2.0230 0.9962 0.9962 1.1315 1.0782
1.0782 0.9720 0.8222 0.8222 0.7482 0.6743 0.6060 0.6280 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.47406507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80615233
PAW double counting = 7107.02110170 -7157.57998476
entropy T*S EENTRO = 0.01167544
eigenvalues EBANDS = -1087.34742760
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18530724 eV
energy without entropy = -143.19698268 energy(sigma->0) = -143.18919905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8818743E-04 (-0.2052005E-06)
number of electron 77.9999934 magnetization 0.0004885
augmentation part 11.0908766 magnetization 0.0004444
Broyden mixing:
rms(total) = 0.93893E-04 rms(broyden)= 0.93664E-04
rms(prec ) = 0.18083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
8.1266 4.4423 3.1972 2.2536 2.1800 2.1800 1.4340 0.9992 0.9992 1.1040
1.0253 1.0253 0.8441 0.8441 0.7591 0.7591 0.6688 0.6055 0.6289 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.49250189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80613649
PAW double counting = 7107.05503386 -7157.61397901
entropy T*S EENTRO = 0.01167553
eigenvalues EBANDS = -1087.32900112
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18539543 eV
energy without entropy = -143.19707095 energy(sigma->0) = -143.18928727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4720359E-04 (-0.1088085E-06)
number of electron 77.9999934 magnetization 0.0003933
augmentation part 11.0908848 magnetization 0.0003385
Broyden mixing:
rms(total) = 0.60115E-04 rms(broyden)= 0.60072E-04
rms(prec ) = 0.11675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.3514 4.5226 3.5713 2.4157 2.2446 2.2446 1.6532 1.0022 1.0022 1.2198
1.0579 1.0579 0.9378 0.8329 0.8329 0.7485 0.7215 0.6624 0.6048 0.6254
0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.50155040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80606689
PAW double counting = 7107.04857349 -7157.60762799
entropy T*S EENTRO = 0.01167560
eigenvalues EBANDS = -1087.31982094
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18544263 eV
energy without entropy = -143.19711823 energy(sigma->0) = -143.18933450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2383507E-04 (-0.6388735E-07)
number of electron 77.9999934 magnetization 0.0002600
augmentation part 11.0908862 magnetization 0.0002091
Broyden mixing:
rms(total) = 0.40265E-04 rms(broyden)= 0.40250E-04
rms(prec ) = 0.75054E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
8.4679 4.6713 3.9298 2.3579 2.3243 2.3243 1.8482 1.3540 1.0029 1.0029
1.1058 1.0209 1.0209 0.8495 0.8495 0.8301 0.7659 0.6870 0.6543 0.6240
0.6133 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.50629874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80606882
PAW double counting = 7107.04106244 -7157.60015993
entropy T*S EENTRO = 0.01167568
eigenvalues EBANDS = -1087.31505546
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18546647 eV
energy without entropy = -143.19714214 energy(sigma->0) = -143.18935836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8529116E-05 (-0.2767490E-07)
number of electron 77.9999934 magnetization 0.0002600
augmentation part 11.0908862 magnetization 0.0002091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 4758.06033575
-Hartree energ DENC = -8775.50728921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.80607914
PAW double counting = 7107.03772538 -7157.59683428
entropy T*S EENTRO = 0.01167571
eigenvalues EBANDS = -1087.31407247
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18547499 eV
energy without entropy = -143.19715071 energy(sigma->0) = -143.18936690
--------------------------------------------------------------------------------------------------------
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)
1-111.9595 2 -58.1966 3 -57.8560 4 -57.8107 5 -57.8049
6 -57.9500 7 -57.7390 8 -41.0274 9 -41.1900 10 -41.0126
11 -41.0334 12 -41.0537 13 -40.9340 14 -41.1319 15 -41.1891
16 -41.0288 17 -41.0890 18 -41.1153 19 -46.0056 20 -45.7163
21 -45.6227 22 -40.4419 23 -47.0928 24 -80.4439 25 -80.3534
26 -80.6669 27 -80.0407
E-fermi : -6.2635 XC(G=0): -0.9987 alpha+bet : -0.5049
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2152 1.00000
2 -27.0187 1.00000
3 -26.8113 1.00000
4 -26.3824 1.00000
5 -26.3528 1.00000
6 -25.0763 1.00000
7 -24.3241 1.00000
8 -24.2216 1.00000
9 -23.9614 1.00000
10 -20.3211 1.00000
11 -17.8873 1.00000
12 -16.9732 1.00000
13 -15.5125 1.00000
14 -13.9663 1.00000
15 -13.4312 1.00000
16 -12.7990 1.00000
17 -12.0775 1.00000
18 -11.9039 1.00000
19 -11.6289 1.00000
20 -11.3592 1.00000
21 -10.8628 1.00000
22 -9.9874 1.00000
23 -9.6028 1.00000
24 -9.2917 1.00000
25 -9.1222 1.00000
26 -8.4590 1.00000
27 -8.4091 1.00000
28 -8.2776 1.00000
29 -8.0467 1.00000
30 -7.6462 1.00000
31 -7.6059 1.00000
32 -7.5163 1.00000
33 -7.4770 1.00000
34 -7.3241 1.00000
35 -7.2468 1.00000
36 -7.1699 1.00000
37 -7.0895 1.00000
38 -6.8667 1.00009
39 -6.4318 0.99993
40 -2.7758 -0.00000
41 -0.2515 0.00000
42 -0.2251 0.00000
43 -0.1643 0.00000
44 -0.0344 0.00000
45 0.2501 0.00000
46 0.4016 0.00000
47 0.4630 0.00000
48 0.6667 0.00000
49 0.7954 0.00000
50 0.8522 0.00000
51 0.9913 0.00000
52 1.0643 0.00000
53 1.0806 0.00000
54 1.1393 0.00000
55 1.1811 0.00000
56 1.2763 0.00000
57 1.2898 0.00000
58 1.3217 0.00000
59 1.3705 0.00000
60 1.4167 0.00000
61 1.5522 0.00000
62 1.6265 0.00000
63 1.7177 0.00000
64 1.7505 0.00000
65 1.8136 0.00000
66 1.8710 0.00000
67 1.9232 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2152 1.00000
2 -27.0187 1.00000
3 -26.8113 1.00000
4 -26.3824 1.00000
5 -26.3528 1.00000
6 -25.0763 1.00000
7 -24.3241 1.00000
8 -24.2216 1.00000
9 -23.9614 1.00000
10 -20.3211 1.00000
11 -17.8873 1.00000
12 -16.9732 1.00000
13 -15.5125 1.00000
14 -13.9662 1.00000
15 -13.4312 1.00000
16 -12.7990 1.00000
17 -12.0775 1.00000
18 -11.9039 1.00000
19 -11.6289 1.00000
20 -11.3592 1.00000
21 -10.8628 1.00000
22 -9.9874 1.00000
23 -9.6028 1.00000
24 -9.2917 1.00000
25 -9.1222 1.00000
26 -8.4590 1.00000
27 -8.4091 1.00000
28 -8.2776 1.00000
29 -8.0467 1.00000
30 -7.6462 1.00000
31 -7.6058 1.00000
32 -7.5163 1.00000
33 -7.4770 1.00000
34 -7.3241 1.00000
35 -7.2468 1.00000
36 -7.1698 1.00000
37 -7.0895 1.00000
38 -6.8667 1.00009
39 -6.4317 0.99990
40 -2.7758 -0.00000
41 -0.2526 0.00000
42 -0.2233 0.00000
43 -0.1616 0.00000
44 -0.0339 0.00000
45 0.2538 0.00000
46 0.4035 0.00000
47 0.4653 0.00000
48 0.6722 0.00000
49 0.7969 0.00000
50 0.8618 0.00000
51 0.9936 0.00000
52 1.0660 0.00000
53 1.0879 0.00000
54 1.1430 0.00000
55 1.1871 0.00000
56 1.2698 0.00000
57 1.2910 0.00000
58 1.3112 0.00000
59 1.3742 0.00000
60 1.4214 0.00000
61 1.5538 0.00000
62 1.6346 0.00000
63 1.7279 0.00000
64 1.7615 0.00000
65 1.8152 0.00000
66 1.8724 0.00000
67 1.9231 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 -25.840 0.003 0.005 -0.023 -0.006 8.000 -0.001
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0.022 0.005 0.002 -25.822 0.006 -0.010 -0.002 -0.001
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8.001 -0.006 0.003 -0.010 0.000 2.230 0.002 -0.003
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0.003 -0.001 8.000 -0.001 0.006 -0.003 0.002 2.230
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0.001 0.003 -0.008 0.005 0.002 -0.003 -0.006 0.012
0.003 0.001 -0.004 -0.005 0.007 -0.003 -0.003 -0.001
pseudopotential strength for first ion, spin component: 2
-25.841 0.013 -0.007 0.022 -0.001 8.001 -0.006 0.003
0.013 -25.840 0.003 0.005 -0.023 -0.006 8.000 -0.001
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0.022 0.005 0.002 -25.822 0.006 -0.010 -0.002 -0.001
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-0.006 8.000 -0.001 -0.002 0.011 0.002 2.228 0.002
0.003 -0.001 8.000 -0.001 0.006 -0.003 0.002 2.230
-0.010 -0.002 -0.001 7.992 -0.003 0.006 0.002 0.000
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0.002 0.002 0.000 0.001 0.001 0.003 0.001 -0.001
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0.002 0.000 -0.002 -0.004 0.004 -0.002 -0.002 -0.001
0.006 -0.009 -0.001 0.001 -0.001 0.005 0.017 -0.001
0.001 0.003 -0.008 0.005 0.002 -0.003 -0.006 0.012
0.003 0.001 -0.004 -0.005 0.007 -0.003 -0.003 -0.001
total augmentation occupancy for first ion, spin component: 1
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0.010 0.003 -0.003 0.006 0.004 0.093 0.022 -0.011 0.032 0.017 0.033 0.004 0.032 0.175 0.205 -0.015
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0.004 -0.003 0.000 -0.000 0.021 0.017 -0.023 0.001 -0.003 0.147 0.030 0.005 0.318 0.477 0.117 -0.121
0.005 0.005 0.001 -0.001 0.005 0.033 0.047 0.005 0.012 0.030 1.628 0.117 -0.069 0.278 0.029 0.030
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0.065 0.026 0.039 -0.090 0.174 0.175 0.097 0.075 -0.211 0.477 0.278 0.058 0.564 4.278 0.044 -0.226
0.059 0.063 -0.043 0.236 0.008 0.205 0.161 -0.196 0.628 0.117 0.029 0.013 0.321 0.044 4.717 -0.132
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-0.036 -0.038 0.026 -0.137 -0.003 -0.080 -0.054 0.080 -0.214 -0.047 -0.009 -0.005 -0.132 -0.015 -1.627 0.055
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 -0.000 -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
------------------------ 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 2172.04675 974.77546 1611.23429 856.56007 -275.59586 -308.03406
Hartree 3506.49408 2400.10365 2868.90393 738.45604 -320.03997 -345.73551
E(xc) -332.11367 -332.22556 -331.67505 0.36124 0.14806 0.14063
Local -6627.78104 -4302.32100 -5394.26875 -1565.88942 591.93292 654.62038
n-local -107.07233 -112.03513 -108.74346 -0.00287 3.20087 1.70228
augment 210.83836 210.43793 208.96523 -1.91416 -0.51471 -0.54450
Kinetic 1169.33655 1158.74831 1141.86584 -22.50445 3.46893 -0.99444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5131155 5.2218494 4.0202085 5.0664423 2.6002323 1.1547699
in kB -0.2435858 2.4789122 1.9084702 2.4051375 1.2343802 0.5481914
external PRESSURE = 1.3812655 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
-----------------------------------------------------------------------------------------------
0.128E+03 0.120E+03 -.530E+02 -.131E+03 -.120E+03 0.536E+02 0.128E+01 0.100E+01 -.315E+01 0.532E-03 -.976E-04 -.442E-03
0.933E+01 0.380E+02 0.834E+02 -.956E+01 -.386E+02 -.831E+02 -.202E+01 -.361E+00 0.407E+00 -.101E-03 0.261E-04 0.182E-05
0.632E+02 -.185E+03 0.788E+00 -.629E+02 0.185E+03 -.110E+01 -.281E+00 0.701E+00 0.150E+00 0.335E-04 -.145E-03 0.406E-04
-.874E+02 -.167E+03 -.117E+03 0.875E+02 0.167E+03 0.117E+03 -.262E-01 0.199E+00 -.337E+00 -.116E-03 -.228E-03 -.131E-03
-.198E+03 0.295E+02 -.849E+02 0.198E+03 -.295E+02 0.851E+02 -.249E+00 0.713E-01 -.262E+00 -.283E-03 0.502E-04 -.528E-04
-.172E+03 0.726E+02 0.124E+03 0.171E+03 -.732E+02 -.124E+03 -.368E+00 0.164E+00 -.101E+00 -.155E-03 0.599E-04 0.138E-03
0.490E+02 -.104E+02 0.207E+03 -.487E+02 0.107E+02 -.207E+03 -.521E-01 0.112E+00 -.748E+00 -.123E-04 -.386E-04 0.141E-03
0.949E+01 -.851E+02 0.416E+02 -.973E+01 0.896E+02 -.450E+02 0.308E+00 -.428E+01 0.338E+01 0.198E-06 -.677E-04 0.122E-04
0.562E+02 -.430E+02 -.320E+02 -.609E+02 0.432E+02 0.349E+02 0.463E+01 -.151E+00 -.287E+01 0.392E-04 -.467E-04 -.255E-04
-.489E+02 -.797E+02 -.811E+00 0.519E+02 0.844E+02 -.363E+00 -.293E+01 -.455E+01 0.117E+01 -.441E-04 -.728E-04 -.999E-05
-.212E+01 -.333E+02 -.799E+02 0.699E+00 0.337E+02 0.855E+02 0.139E+01 -.381E+00 -.540E+01 -.105E-04 -.433E-04 -.648E-04
-.888E+02 -.829E+01 -.162E+02 0.944E+02 0.914E+01 0.169E+02 -.544E+01 -.860E+00 -.609E+00 -.109E-03 -.806E-07 -.775E-05
-.249E+02 0.516E+02 -.537E+02 0.235E+02 -.558E+02 0.573E+02 0.143E+01 0.408E+01 -.349E+01 -.459E-04 0.412E-04 -.407E-04
-.435E+02 0.719E+02 0.334E+02 0.448E+02 -.770E+02 -.348E+02 -.128E+01 0.516E+01 0.134E+01 -.472E-04 0.212E-04 0.134E-04
-.602E+02 -.328E+02 0.642E+02 0.625E+02 0.360E+02 -.678E+02 -.247E+01 -.318E+01 0.359E+01 -.644E-04 -.877E-05 0.357E-04
-.168E+02 -.500E+02 0.696E+02 0.189E+02 0.540E+02 -.726E+02 -.213E+01 -.395E+01 0.296E+01 -.232E-04 -.476E-04 0.720E-04
0.665E+02 -.172E+02 0.385E+02 -.720E+02 0.180E+02 -.382E+02 0.542E+01 -.872E+00 -.231E+00 0.759E-04 -.168E-04 0.390E-04
-.381E+01 0.532E+02 0.655E+02 0.456E+01 -.579E+02 -.682E+02 -.762E+00 0.466E+01 0.274E+01 -.457E-05 0.422E-04 0.661E-04
0.144E+02 0.489E+02 0.121E+03 -.158E+02 -.492E+02 -.138E+03 0.936E+00 0.234E+00 0.111E+02 0.872E-05 0.329E-04 0.600E-04
0.117E+03 0.662E+02 -.270E+02 -.129E+03 -.753E+02 0.262E+02 0.858E+01 0.629E+01 0.361E+00 0.136E-04 -.434E-04 -.162E-04
-.323E+02 0.145E+02 -.134E+03 0.327E+02 -.165E+02 0.147E+03 -.425E+00 0.158E+01 -.978E+01 0.367E-05 -.171E-04 -.384E-04
0.217E+02 0.388E+02 0.154E+00 -.222E+02 -.405E+02 0.924E+00 0.280E+01 0.235E+01 -.175E+01 -.213E-04 0.755E-05 0.121E-04
0.551E+01 -.126E+03 0.121E+02 0.180E+01 0.150E+03 -.102E+02 -.380E+01 -.128E+02 -.800E+00 0.625E-04 -.587E-04 -.103E-04
0.169E+02 0.428E+03 0.805E+02 -.122E+02 -.453E+03 -.422E+02 -.416E+01 0.252E+02 -.327E+02 0.322E-04 0.247E-03 0.113E-03
0.288E+03 -.192E+02 -.341E+03 -.270E+03 0.494E+02 0.365E+03 -.150E+02 -.274E+02 -.229E+02 0.183E-03 -.202E-03 -.173E-03
-.303E+03 -.570E+02 -.234E+03 0.329E+03 0.736E+02 0.203E+03 -.244E+02 -.157E+02 0.283E+02 -.301E-04 -.529E-05 -.362E-03
0.253E+03 -.125E+03 0.240E+03 -.278E+03 0.840E+02 -.261E+03 0.221E+02 0.285E+02 0.214E+02 0.422E-03 -.134E-03 -.399E-04
-----------------------------------------------------------------------------------------------
0.168E+02 -.579E+01 0.830E+01 0.114E-12 -.171E-12 -.568E-13 -.168E+02 0.578E+01 -.830E+01 0.338E-03 -.744E-03 -.669E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90544 7.22847 8.83729 -1.398155 0.589862 -2.510862
8.63483 9.31554 6.15609 -2.253875 -0.977191 0.743041
8.47499 10.60371 6.98780 0.071716 0.343943 -0.160898
9.71422 10.69310 7.91020 0.061775 -0.055883 -0.122167
10.54924 9.42837 7.61103 -0.047589 0.102913 -0.066908
10.14639 9.04847 6.18314 -0.432062 -0.505702 0.370878
7.99657 9.35744 4.77461 0.256442 0.371428 -0.274668
8.42318 11.46597 6.30752 0.068572 0.188564 -0.028694
7.53866 10.61965 7.56048 -0.087193 -0.048928 0.030964
10.29561 11.59104 7.67057 0.084856 0.126416 -0.004198
9.44058 10.76490 8.96651 -0.026326 -0.003715 0.180621
11.62498 9.60220 7.72683 0.136379 -0.006729 0.025278
10.26420 8.62008 8.29687 -0.015396 -0.100049 0.070137
10.40375 8.01328 5.91430 0.045883 -0.017231 -0.008046
10.63993 9.71262 5.45072 -0.099586 0.026182 -0.025042
8.43677 10.16809 4.17067 0.011009 0.032371 -0.109633
6.91364 9.53530 4.83110 -0.036721 -0.009957 0.024303
8.15350 8.41522 4.23066 -0.006937 -0.058848 -0.007631
5.87417 5.41312 7.17742 -0.469468 -0.005540 -5.652578
3.86152 6.73685 10.17399 -3.573062 -2.749603 -0.385484
7.52272 7.61676 10.61030 -0.011419 -0.507540 3.065274
7.86377 8.56789 6.70823 2.312243 0.603922 -0.676051
5.50256 9.30175 7.36743 3.512162 10.873596 1.091270
5.95015 5.40842 8.06420 0.524201 0.159063 5.592645
4.57958 7.27920 10.22705 2.949100 2.735991 1.231519
7.51066 7.77528 9.70262 1.274534 0.973534 -2.526832
5.25406 8.50562 7.30008 -2.851082 -12.080866 0.133761
-----------------------------------------------------------------------------------
total drift: -0.007171 -0.010249 -0.004321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.1854749942 eV
energy without entropy= -143.1971507054 energy(sigma->0) = -143.18936690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.835 0.980 10.173 11.988
2 0.663 1.431 0.033 2.126
3 0.672 1.482 0.029 2.183
4 0.669 1.483 0.029 2.182
5 0.670 1.486 0.030 2.186
6 0.671 1.483 0.030 2.184
7 0.674 1.502 0.026 2.202
8 0.167 0.002 0.000 0.169
9 0.168 0.002 0.000 0.170
10 0.168 0.002 0.000 0.170
11 0.168 0.002 0.000 0.170
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
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 0.184 0.009 0.001 0.194
20 0.178 0.008 0.001 0.187
21 0.171 0.007 0.001 0.179
22 0.149 0.001 0.000 0.151
23 0.209 0.011 0.001 0.222
24 1.258 2.922 0.012 4.192
25 1.251 2.942 0.012 4.205
26 1.254 2.926 0.012 4.191
27 1.260 2.938 0.014 4.212
--------------------------------------------------
tot 12.60 21.63 10.40 44.64
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
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 -0.000 -0.000 -0.000 -0.000
14 -0.000 0.000 0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 0.000 0.000 -0.000
21 -0.000 0.000 0.000 -0.000
22 0.000 0.000 0.000 0.000
23 -0.000 0.000 0.000 -0.000
24 0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 0.000
27 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 0.00
total amount of memory used by VASP MPI-rank0 745467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2933. 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): 176.718
User time (sec): 174.471
System time (sec): 2.247
Elapsed time (sec): 176.936
Maximum memory used (kb): 1874464.
Average memory used (kb): N/A
Minor page faults: 191089
Major page faults: 0
Voluntary context switches: 2223