vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:45:44
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.715 0.443 0.593- 3 1.04 2 1.04
2 0.737 0.453 0.654- 1 1.04
3 0.755 0.443 0.549- 1 1.04
4 0.150 0.517 0.367- 25 1.10
5 0.206 0.611 0.369- 25 1.11
6 0.220 0.521 0.293- 25 1.10
7 0.109 0.550 0.657- 26 1.10
8 0.149 0.638 0.598- 26 1.11
9 0.105 0.553 0.538- 26 1.11
10 0.419 0.432 0.295- 27 1.10
11 0.418 0.342 0.373- 27 1.10
12 0.345 0.410 0.359- 27 1.10
13 0.531 0.277 0.574- 28 1.10
14 0.532 0.349 0.478- 28 1.11
15 0.556 0.391 0.586- 28 1.11
16 0.246 0.690 0.505- 29 1.10
17 0.303 0.667 0.592- 29 1.10
18 0.329 0.656 0.478- 29 1.10
19 0.440 0.620 0.559- 30 1.10
20 0.449 0.557 0.659- 30 1.10
21 0.512 0.553 0.575- 30 1.10
22 0.324 0.446 0.641- 24 1.10
23 0.309 0.378 0.548- 24 1.10
24 0.325 0.445 0.568- 22 1.10 23 1.10 32 1.86 31 1.88
25 0.203 0.538 0.361- 6 1.10 4 1.10 5 1.11 33 1.42
26 0.138 0.566 0.597- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.400 0.410 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.521 0.345 0.551- 13 1.10 14 1.11 15 1.11 36 1.41
29 0.287 0.646 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.458 0.557 0.586- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.415 0.458 0.535- 35 1.66 36 1.67 30 1.87 24 1.88
32 0.261 0.525 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.243 0.492 0.423- 25 1.42 32 1.66
34 0.197 0.513 0.595- 26 1.42 32 1.66
35 0.425 0.471 0.425- 27 1.43 31 1.66
36 0.453 0.365 0.569- 28 1.41 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.714540590 0.443352890 0.592543010
0.737223500 0.453394040 0.654252670
0.755220390 0.443099740 0.549414480
0.149880170 0.517437630 0.366887200
0.205519250 0.611219700 0.368708010
0.219936550 0.521458630 0.292950150
0.109349680 0.549786670 0.657392790
0.149255410 0.638434660 0.598389280
0.105375050 0.553089550 0.538498860
0.418693090 0.431583880 0.294733940
0.417525620 0.341532050 0.372843610
0.344892310 0.410395600 0.358952780
0.531343480 0.276597950 0.573604630
0.532397040 0.349139450 0.478302660
0.555747820 0.390722540 0.585946760
0.245998240 0.690424130 0.504578050
0.303459880 0.667213780 0.591523530
0.328691450 0.656348700 0.478166160
0.439809160 0.620362840 0.558743780
0.449164160 0.557474250 0.658557180
0.511940920 0.553403330 0.574853310
0.323585430 0.445959710 0.641370620
0.308910150 0.378247580 0.547608960
0.325452480 0.445273930 0.567995700
0.202722020 0.538025570 0.360782040
0.137789670 0.566348600 0.596695620
0.399915720 0.409999180 0.360058760
0.520684130 0.345076690 0.550521420
0.286984010 0.645639960 0.524846290
0.457758520 0.556883120 0.586248750
0.415460730 0.458091930 0.534775310
0.261242400 0.525213570 0.526487430
0.243447490 0.491902680 0.423482000
0.196632990 0.513065130 0.594922470
0.424789190 0.471340540 0.425429870
0.452917320 0.364786740 0.568841540
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.71454059 0.44335289 0.59254301
0.73722350 0.45339404 0.65425267
0.75522039 0.44309974 0.54941448
0.14988017 0.51743763 0.36688720
0.20551925 0.61121970 0.36870801
0.21993655 0.52145863 0.29295015
0.10934968 0.54978667 0.65739279
0.14925541 0.63843466 0.59838928
0.10537505 0.55308955 0.53849886
0.41869309 0.43158388 0.29473394
0.41752562 0.34153205 0.37284361
0.34489231 0.41039560 0.35895278
0.53134348 0.27659795 0.57360463
0.53239704 0.34913945 0.47830266
0.55574782 0.39072254 0.58594676
0.24599824 0.69042413 0.50457805
0.30345988 0.66721378 0.59152353
0.32869145 0.65634870 0.47816616
0.43980916 0.62036284 0.55874378
0.44916416 0.55747425 0.65855718
0.51194092 0.55340333 0.57485331
0.32358543 0.44595971 0.64137062
0.30891015 0.37824758 0.54760896
0.32545248 0.44527393 0.56799570
0.20272202 0.53802557 0.36078204
0.13778967 0.56634860 0.59669562
0.39991572 0.40999918 0.36005876
0.52068413 0.34507669 0.55052142
0.28698401 0.64563996 0.52484629
0.45775852 0.55688312 0.58624875
0.41546073 0.45809193 0.53477531
0.26124240 0.52521357 0.52648743
0.24344749 0.49190268 0.42348200
0.19663299 0.51306513 0.59492247
0.42478919 0.47134054 0.42542987
0.45291732 0.36478674 0.56884154
position of ions in cartesian coordinates (Angst):
14.29081180 6.65029335 8.88814515
14.74447000 6.80091060 9.81379005
15.10440780 6.64649610 8.24121720
2.99760340 7.76156445 5.50330800
4.11038500 9.16829550 5.53062015
4.39873100 7.82187945 4.39425225
2.18699360 8.24680005 9.86089185
2.98510820 9.57651990 8.97583920
2.10750100 8.29634325 8.07748290
8.37386180 6.47375820 4.42100910
8.35051240 5.12298075 5.59265415
6.89784620 6.15593400 5.38429170
10.62686960 4.14896925 8.60406945
10.64794080 5.23709175 7.17453990
11.11495640 5.86083810 8.78920140
4.91996480 10.35636195 7.56867075
6.06919760 10.00820670 8.87285295
6.57382900 9.84523050 7.17249240
8.79618320 9.30544260 8.38115670
8.98328320 8.36211375 9.87835770
10.23881840 8.30104995 8.62279965
6.47170860 6.68939565 9.62055930
6.17820300 5.67371370 8.21413440
6.50904960 6.67910895 8.51993550
4.05444040 8.07038355 5.41173060
2.75579340 8.49522900 8.95043430
7.99831440 6.14998770 5.40088140
10.41368260 5.17615035 8.25782130
5.73968020 9.68459940 7.87269435
9.15517040 8.35324680 8.79373125
8.30921460 6.87137895 8.02162965
5.22484800 7.87820355 7.89731145
4.86894980 7.37854020 6.35223000
3.93265980 7.69597695 8.92383705
8.49578380 7.07010810 6.38144805
9.05834640 5.47180110 8.53262310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2536
Maximum index for augmentation-charges 2271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6890099E+03 (-0.2067842E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8242.69992960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03652812
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01552757
eigenvalues EBANDS = -542.68089863
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.00993930 eV
energy without entropy = 689.02546686 energy(sigma->0) = 689.01511515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5847308E+03 (-0.5275451E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8242.69992960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03652812
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00223999
eigenvalues EBANDS = -1127.42943182
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.27917367 eV
energy without entropy = 104.27693367 energy(sigma->0) = 104.27842700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2506328E+03 (-0.2489204E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8242.69992960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03652812
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01690152
eigenvalues EBANDS = -1378.07692389
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.35365687 eV
energy without entropy = -146.37055840 energy(sigma->0) = -146.35929071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2284164E+02 (-0.2272195E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8242.69992960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03652812
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01619685
eigenvalues EBANDS = -1400.91785529
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.19529294 eV
energy without entropy = -169.21148979 energy(sigma->0) = -169.20069189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4944570E+00 (-0.4931848E+00)
number of electron 86.9999953 magnetization 30.9695108
augmentation part 4.2630920 magnetization 30.1099018
Broyden mixing:
rms(total) = 0.41803E+01 rms(broyden)= 0.41774E+01
rms(prec ) = 0.43524E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8242.69992960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03652812
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01638260
eigenvalues EBANDS = -1401.41249804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.68974995 eV
energy without entropy = -169.70613255 energy(sigma->0) = -169.69521082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9916499E+02 (-0.2422667E+02)
number of electron 86.9999954 magnetization 26.4551571
augmentation part 3.8644042 magnetization 25.1493155
Broyden mixing:
rms(total) = 0.20330E+01 rms(broyden)= 0.20319E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8445.36206519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.93106742
PAW double counting = 4235.51026805 -4215.03154632
entropy T*S EENTRO = 0.01796979
eigenvalues EBANDS = -1194.22986131
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.52476138 eV
energy without entropy = -70.54273117 energy(sigma->0) = -70.53075131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4987843E+02 (-0.4007080E+01)
number of electron 86.9999955 magnetization 22.4546807
augmentation part 3.5880412 magnetization 21.2165765
Broyden mixing:
rms(total) = 0.12868E+01 rms(broyden)= 0.12865E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
1.0495 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8550.95488030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.33317502
PAW double counting = 5744.89737045 -5725.16602935
entropy T*S EENTRO = 0.01798111
eigenvalues EBANDS = -1102.17021190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.40318878 eV
energy without entropy = -120.42116988 energy(sigma->0) = -120.40918248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1513223E+02 (-0.6572822E+00)
number of electron 86.9999955 magnetization 16.8976221
augmentation part 3.5703150 magnetization 15.7341927
Broyden mixing:
rms(total) = 0.82539E+00 rms(broyden)= 0.82532E+00
rms(prec ) = 0.84932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.7172 1.1203 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8591.16796102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.42016776
PAW double counting = 6654.00219073 -6634.15121966
entropy T*S EENTRO = 0.02072477
eigenvalues EBANDS = -1068.29872766
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.53541890 eV
energy without entropy = -135.55614367 energy(sigma->0) = -135.54232716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2916955E+02 (-0.1268562E+01)
number of electron 86.9999955 magnetization 13.7467086
augmentation part 3.5865389 magnetization 12.6445675
Broyden mixing:
rms(total) = 0.40938E+00 rms(broyden)= 0.40922E+00
rms(prec ) = 0.41981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.2099 1.3162 0.7602 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8628.01176868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.82859447
PAW double counting = 7474.17623125 -7454.14902829
entropy T*S EENTRO = 0.02837516
eigenvalues EBANDS = -1040.21677847
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.70496839 eV
energy without entropy = -164.73334355 energy(sigma->0) = -164.71442677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1186821E+02 (-0.5720180E+00)
number of electron 86.9999955 magnetization 10.2953129
augmentation part 3.5596647 magnetization 9.2061586
Broyden mixing:
rms(total) = 0.31121E+00 rms(broyden)= 0.31108E+00
rms(prec ) = 0.32021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
1.9134 1.9134 0.8353 0.8353 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8642.67120596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.01803724
PAW double counting = 7629.29425878 -7609.21870504
entropy T*S EENTRO = 0.03578673
eigenvalues EBANDS = -1029.67075851
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.57318058 eV
energy without entropy = -176.60896731 energy(sigma->0) = -176.58510949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7305530E+01 (-0.3658489E+00)
number of electron 86.9999955 magnetization 6.6603582
augmentation part 3.5342544 magnetization 5.6306183
Broyden mixing:
rms(total) = 0.21270E+00 rms(broyden)= 0.21258E+00
rms(prec ) = 0.21932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.5015 2.5015 1.1454 0.8885 0.7218 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8644.75786797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.38748263
PAW double counting = 7528.43708395 -7508.28948657
entropy T*S EENTRO = 0.03129996
eigenvalues EBANDS = -1029.32662837
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87871018 eV
energy without entropy = -183.91001014 energy(sigma->0) = -183.88914350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4301059E+01 (-0.2125251E+00)
number of electron 86.9999955 magnetization 5.0811246
augmentation part 3.5290200 magnetization 4.1398305
Broyden mixing:
rms(total) = 0.14657E+00 rms(broyden)= 0.14643E+00
rms(prec ) = 0.15100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
3.0494 2.4873 1.2351 0.7959 0.6564 0.6508 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8646.49696020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82362092
PAW double counting = 7452.57179863 -7432.34193405
entropy T*S EENTRO = 0.02951725
eigenvalues EBANDS = -1028.40521791
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.17976918 eV
energy without entropy = -188.20928643 energy(sigma->0) = -188.18960826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1094844E+01 (-0.2787374E-01)
number of electron 86.9999955 magnetization 3.6729595
augmentation part 3.5270203 magnetization 2.7012704
Broyden mixing:
rms(total) = 0.96714E-01 rms(broyden)= 0.96673E-01
rms(prec ) = 0.10114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
4.1097 2.3158 1.3006 0.8092 0.8092 0.6152 0.8302 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.94966115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86495822
PAW double counting = 7425.43854043 -7405.20138615
entropy T*S EENTRO = 0.03672042
eigenvalues EBANDS = -1027.10319139
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.27461342 eV
energy without entropy = -189.31133384 energy(sigma->0) = -189.28685356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9485526E+00 (-0.2128332E-01)
number of electron 86.9999955 magnetization 2.7728270
augmentation part 3.5299056 magnetization 1.8170481
Broyden mixing:
rms(total) = 0.75400E-01 rms(broyden)= 0.75258E-01
rms(prec ) = 0.80623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
4.6997 2.1747 1.6784 0.9739 0.9739 0.7025 0.6150 0.6686 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8648.21735813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.92218396
PAW double counting = 7390.04931227 -7369.80978768
entropy T*S EENTRO = 0.03617215
eigenvalues EBANDS = -1026.84309472
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.22316597 eV
energy without entropy = -190.25933812 energy(sigma->0) = -190.23522335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5095065E+00 (-0.7445285E-02)
number of electron 86.9999955 magnetization 1.9995730
augmentation part 3.5306298 magnetization 1.0604064
Broyden mixing:
rms(total) = 0.44293E-01 rms(broyden)= 0.44201E-01
rms(prec ) = 0.46784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
5.2816 2.0097 2.0097 1.1792 0.9283 0.9283 0.6878 0.6173 0.6563 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8648.89140759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.41884276
PAW double counting = 7377.38511704 -7357.15876449
entropy T*S EENTRO = 0.03726086
eigenvalues EBANDS = -1026.16312726
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.73267250 eV
energy without entropy = -190.76993336 energy(sigma->0) = -190.74509278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5650213E+00 (-0.3513067E-02)
number of electron 86.9999955 magnetization 1.4688744
augmentation part 3.5279649 magnetization 0.5372021
Broyden mixing:
rms(total) = 0.28658E-01 rms(broyden)= 0.28645E-01
rms(prec ) = 0.30453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
5.8085 2.3220 2.3220 1.3211 1.1867 0.6532 0.6532 0.8137 0.8137 0.6826
0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8648.72835254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81212176
PAW double counting = 7360.58862145 -7340.36840470
entropy T*S EENTRO = 0.03734149
eigenvalues EBANDS = -1026.27842746
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.29769381 eV
energy without entropy = -191.33503531 energy(sigma->0) = -191.31014098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4194103E+00 (-0.1656447E-02)
number of electron 86.9999955 magnetization 1.2297968
augmentation part 3.5250446 magnetization 0.3089770
Broyden mixing:
rms(total) = 0.16607E-01 rms(broyden)= 0.16575E-01
rms(prec ) = 0.18087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
6.2792 2.5596 2.5596 1.3530 1.0511 1.0511 0.6335 0.6335 0.8670 0.8014
0.6511 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8648.83042234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40609963
PAW double counting = 7367.79636113 -7347.58052558
entropy T*S EENTRO = 0.03755992
eigenvalues EBANDS = -1026.18558308
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71710411 eV
energy without entropy = -191.75466404 energy(sigma->0) = -191.72962409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2078143E+00 (-0.4291142E-03)
number of electron 86.9999955 magnetization 1.0911748
augmentation part 3.5266283 magnetization 0.1759437
Broyden mixing:
rms(total) = 0.93454E-02 rms(broyden)= 0.93305E-02
rms(prec ) = 0.10236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
6.6224 2.9865 2.3336 1.4594 1.2766 1.2766 0.8643 0.8643 0.6384 0.6384
0.7424 0.6557 0.6162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8648.36836599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17212734
PAW double counting = 7369.63882185 -7349.41934157
entropy T*S EENTRO = 0.03739306
eigenvalues EBANDS = -1026.62495933
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92491845 eV
energy without entropy = -191.96231151 energy(sigma->0) = -191.93738281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1370275E+00 (-0.2679282E-03)
number of electron 86.9999955 magnetization 1.0461595
augmentation part 3.5280913 magnetization 0.1348699
Broyden mixing:
rms(total) = 0.63590E-02 rms(broyden)= 0.63492E-02
rms(prec ) = 0.71318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
6.8200 3.4940 2.1625 1.9334 1.5490 0.9019 0.9019 0.8862 0.8862 0.6333
0.6333 0.6915 0.6545 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.85972546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01012525
PAW double counting = 7373.23360466 -7353.00896949
entropy T*S EENTRO = 0.03739776
eigenvalues EBANDS = -1027.11378487
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06194597 eV
energy without entropy = -192.09934372 energy(sigma->0) = -192.07441189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6655161E-01 (-0.7922213E-04)
number of electron 86.9999955 magnetization 1.0292751
augmentation part 3.5273048 magnetization 0.1205270
Broyden mixing:
rms(total) = 0.31718E-02 rms(broyden)= 0.31616E-02
rms(prec ) = 0.37808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
6.9247 3.6796 2.2151 2.2151 1.4856 0.9829 0.9829 0.6364 0.6364 0.8959
0.8959 0.7546 0.7546 0.6200 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.84316765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94994904
PAW double counting = 7378.25145166 -7358.02696040
entropy T*S EENTRO = 0.03746047
eigenvalues EBANDS = -1027.13663687
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12849758 eV
energy without entropy = -192.16595805 energy(sigma->0) = -192.14098440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1233456E-01 (-0.3161566E-04)
number of electron 86.9999955 magnetization 1.0223132
augmentation part 3.5265230 magnetization 0.1146141
Broyden mixing:
rms(total) = 0.16560E-02 rms(broyden)= 0.16480E-02
rms(prec ) = 0.21980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
6.9905 3.8269 2.2936 2.2936 1.5240 1.0123 1.0123 0.9634 0.9634 0.6368
0.6368 0.7956 0.7956 0.6950 0.6150 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.81762300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93849309
PAW double counting = 7378.87883599 -7358.65467709
entropy T*S EENTRO = 0.03743777
eigenvalues EBANDS = -1027.16270508
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14083213 eV
energy without entropy = -192.17826990 energy(sigma->0) = -192.15331139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3842300E-02 (-0.1028251E-04)
number of electron 86.9999955 magnetization 1.0177163
augmentation part 3.5264688 magnetization 0.1107589
Broyden mixing:
rms(total) = 0.11768E-02 rms(broyden)= 0.11723E-02
rms(prec ) = 0.16122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
7.0369 3.9308 2.4015 2.4015 1.5897 1.3419 0.9759 0.9759 1.0190 0.6366
0.6366 0.8326 0.8326 0.7773 0.6789 0.6188 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.77095889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93395475
PAW double counting = 7378.56029669 -7358.33622844
entropy T*S EENTRO = 0.03745184
eigenvalues EBANDS = -1027.20859656
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14467443 eV
energy without entropy = -192.18212628 energy(sigma->0) = -192.15715838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1364716E-02 (-0.7031115E-05)
number of electron 86.9999955 magnetization 1.0161623
augmentation part 3.5265881 magnetization 0.1097768
Broyden mixing:
rms(total) = 0.66777E-03 rms(broyden)= 0.66563E-03
rms(prec ) = 0.10353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
7.0618 4.0313 2.4613 2.4613 1.8366 1.4535 1.0012 1.0012 1.0557 0.6361
0.6361 0.8559 0.8559 0.8640 0.7320 0.6676 0.6119 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.70865854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93023276
PAW double counting = 7377.85221013 -7357.62819458
entropy T*S EENTRO = 0.03746946
eigenvalues EBANDS = -1027.26850457
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14603915 eV
energy without entropy = -192.18350861 energy(sigma->0) = -192.15852897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3716909E-03 (-0.3374806E-05)
number of electron 86.9999955 magnetization 1.0157687
augmentation part 3.5266630 magnetization 0.1098465
Broyden mixing:
rms(total) = 0.41196E-03 rms(broyden)= 0.41069E-03
rms(prec ) = 0.70116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
7.0774 4.1260 2.7107 2.2326 2.2326 1.3912 1.2682 0.9927 0.9927 0.6364
0.6364 0.9178 0.9178 0.7859 0.7859 0.7616 0.6623 0.6154 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.67132204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92859958
PAW double counting = 7377.38202817 -7357.15814108
entropy T*S EENTRO = 0.03746323
eigenvalues EBANDS = -1027.30444488
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14641084 eV
energy without entropy = -192.18387407 energy(sigma->0) = -192.15889858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3685036E-03 (-0.2567172E-05)
number of electron 86.9999955 magnetization 1.0155174
augmentation part 3.5266831 magnetization 0.1102336
Broyden mixing:
rms(total) = 0.30552E-03 rms(broyden)= 0.30357E-03
rms(prec ) = 0.47963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
7.0979 4.2327 3.1860 2.3433 2.3433 1.4646 1.4646 1.0110 1.0110 0.6363
0.6363 0.9734 0.9734 0.8365 0.8365 0.7971 0.6996 0.6442 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.64692489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92745152
PAW double counting = 7377.07703917 -7356.85334606
entropy T*S EENTRO = 0.03745806
eigenvalues EBANDS = -1027.32786333
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14677934 eV
energy without entropy = -192.18423740 energy(sigma->0) = -192.15926536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4010703E-03 (-0.1851086E-05)
number of electron 86.9999955 magnetization 1.0153828
augmentation part 3.5266752 magnetization 0.1106861
Broyden mixing:
rms(total) = 0.22507E-03 rms(broyden)= 0.22252E-03
rms(prec ) = 0.32183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
7.1195 4.3894 3.7587 2.4238 2.4238 1.6669 1.6669 1.0232 1.0232 0.6362
0.6362 1.0595 0.9040 0.9040 0.8987 0.8987 0.7562 0.6941 0.6343 0.6130
0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.63437284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92637710
PAW double counting = 7376.99945301 -7356.77581548
entropy T*S EENTRO = 0.03746229
eigenvalues EBANDS = -1027.33969068
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14718041 eV
energy without entropy = -192.18464270 energy(sigma->0) = -192.15966784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3252245E-03 (-0.1413218E-05)
number of electron 86.9999955 magnetization 1.0154102
augmentation part 3.5266667 magnetization 0.1112516
Broyden mixing:
rms(total) = 0.13198E-03 rms(broyden)= 0.12811E-03
rms(prec ) = 0.18242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
7.1957 5.4704 4.0903 2.5391 2.5391 1.8342 1.8342 1.0082 1.0082 1.0856
1.0856 0.6363 0.6363 0.8793 0.8793 0.8528 0.8528 0.7403 0.6767 0.6209
0.6209 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.62917038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92538255
PAW double counting = 7377.11908167 -7356.89538762
entropy T*S EENTRO = 0.03746553
eigenvalues EBANDS = -1027.34428357
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14750564 eV
energy without entropy = -192.18497117 energy(sigma->0) = -192.15999415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1185266E-03 (-0.1095719E-05)
number of electron 86.9999955 magnetization 1.0153375
augmentation part 3.5266617 magnetization 0.1115316
Broyden mixing:
rms(total) = 0.91461E-04 rms(broyden)= 0.88163E-04
rms(prec ) = 0.12055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
7.4591 6.4577 4.1326 2.5736 2.5736 1.8765 1.8765 1.1425 1.1425 0.9967
0.9967 0.6363 0.6363 0.9387 0.9387 0.8402 0.8402 0.7941 0.7326 0.6789
0.6111 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.63157444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92504483
PAW double counting = 7377.24750602 -7357.02378636
entropy T*S EENTRO = 0.03746583
eigenvalues EBANDS = -1027.34168623
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14762416 eV
energy without entropy = -192.18508999 energy(sigma->0) = -192.16011277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1872709E-04 (-0.9296378E-06)
number of electron 86.9999955 magnetization 1.0151777
augmentation part 3.5266638 magnetization 0.1115518
Broyden mixing:
rms(total) = 0.58144E-04 rms(broyden)= 0.56024E-04
rms(prec ) = 0.81133E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
8.1798 6.8350 4.1835 2.5817 2.5817 1.9397 1.9397 1.4009 1.4009 1.0057
1.0057 0.6363 0.6363 0.9978 0.9978 0.8731 0.8731 0.8950 0.7724 0.7157
0.6613 0.6204 0.6204 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.63566789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92496166
PAW double counting = 7377.25458218 -7357.03086912
entropy T*S EENTRO = 0.03746530
eigenvalues EBANDS = -1027.33752121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14764289 eV
energy without entropy = -192.18510819 energy(sigma->0) = -192.16013132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.9220141E-05 (-0.8887745E-06)
number of electron 86.9999955 magnetization 1.0151777
augmentation part 3.5266638 magnetization 0.1115518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5677.21116438
-Hartree energ DENC = -8647.64294867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92499727
PAW double counting = 7377.23990431 -7357.01620171
entropy T*S EENTRO = 0.03746488
eigenvalues EBANDS = -1027.33027437
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14765211 eV
energy without entropy = -192.18511699 energy(sigma->0) = -192.16014040
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -73.4499 2 -43.3721 3 -43.3986 4 -41.5214 5 -41.6098
6 -41.5246 7 -41.5030 8 -41.5379 9 -41.5128 10 -41.3408
11 -41.3403 12 -41.2024 13 -41.1905 14 -41.1736 15 -41.0424
16 -41.5197 17 -41.4621 18 -41.4233 19 -41.3201 20 -41.3623
21 -41.3117 22 -41.5225 23 -41.4921 24 -57.4625 25 -59.2877
26 -59.2510 27 -58.9750 28 -58.9532 29 -57.6648 30 -57.5196
31 -93.0390 32 -93.1107 33 -79.8471 34 -79.7661 35 -79.7229
36 -79.7150
E-fermi : -5.6507 XC(G=0): -0.9502 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7655 1.00000
2 -24.6765 1.00000
3 -24.3418 1.00000
4 -24.1983 1.00000
5 -21.0008 1.00000
6 -17.3009 1.00000
7 -16.7860 1.00000
8 -16.5104 1.00000
9 -16.2509 1.00000
10 -16.1855 1.00000
11 -16.0404 1.00000
12 -15.8368 1.00000
13 -12.4755 1.00000
14 -12.0985 1.00000
15 -11.3862 1.00000
16 -11.3002 1.00000
17 -11.1593 1.00000
18 -10.6082 1.00000
19 -10.5714 1.00000
20 -10.4300 1.00000
21 -10.3666 1.00000
22 -10.2548 1.00000
23 -10.1245 1.00000
24 -10.0120 1.00000
25 -9.8235 1.00000
26 -9.7904 1.00000
27 -9.3369 1.00000
28 -9.1950 1.00000
29 -9.0205 1.00000
30 -8.9472 1.00000
31 -8.7864 1.00000
32 -8.4340 1.00000
33 -7.6085 1.00000
34 -7.5331 1.00000
35 -7.3177 1.00000
36 -7.2873 1.00000
37 -7.0657 1.00000
38 -6.9104 1.00000
39 -6.6837 1.00000
40 -6.2027 1.00034
41 -6.0949 1.00367
42 -6.0070 1.01515
43 -5.8952 1.03546
44 -5.7869 0.95299
45 -0.6372 -0.00000
46 -0.3628 -0.00000
47 -0.0668 0.00000
48 0.1468 0.00000
49 0.3261 0.00000
50 0.4169 0.00000
51 0.4965 0.00000
52 0.5627 0.00000
53 0.5990 0.00000
54 0.6398 0.00000
55 0.6904 0.00000
56 0.7793 0.00000
57 0.8609 0.00000
58 0.9066 0.00000
59 0.9376 0.00000
60 0.9967 0.00000
61 1.0560 0.00000
62 1.0879 0.00000
63 1.1764 0.00000
64 1.2059 0.00000
65 1.2234 0.00000
66 1.2662 0.00000
67 1.3518 0.00000
68 1.3943 0.00000
69 1.4451 0.00000
70 1.4720 0.00000
71 1.5395 0.00000
72 1.5879 0.00000
73 1.5984 0.00000
74 1.6230 0.00000
75 1.6530 0.00000
76 1.7133 0.00000
77 1.7569 0.00000
78 1.7988 0.00000
79 1.8524 0.00000
80 1.8808 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7649 1.00000
2 -24.6710 1.00000
3 -24.3412 1.00000
4 -24.1933 1.00000
5 -19.7688 1.00000
6 -17.3002 1.00000
7 -16.7852 1.00000
8 -16.5103 1.00000
9 -16.2507 1.00000
10 -16.1842 1.00000
11 -16.0393 1.00000
12 -15.8351 1.00000
13 -12.4748 1.00000
14 -12.0971 1.00000
15 -11.3859 1.00000
16 -11.1575 1.00000
17 -10.9485 1.00000
18 -10.6075 1.00000
19 -10.5711 1.00000
20 -10.4276 1.00000
21 -10.3647 1.00000
22 -10.2543 1.00000
23 -10.1239 1.00000
24 -10.0102 1.00000
25 -9.8209 1.00000
26 -9.7897 1.00000
27 -9.3363 1.00000
28 -9.1949 1.00000
29 -9.0200 1.00000
30 -8.9467 1.00000
31 -8.7860 1.00000
32 -8.4320 1.00000
33 -7.5380 1.00000
34 -7.3248 1.00000
35 -7.0699 1.00000
36 -7.0235 1.00000
37 -6.9095 1.00000
38 -6.6833 1.00000
39 -6.2002 1.00036
40 -6.0916 1.00391
41 -6.0025 1.01605
42 -5.8890 1.03528
43 -5.7785 0.93679
44 -4.2149 -0.00000
45 -0.5324 -0.00000
46 -0.3101 0.00000
47 -0.0665 0.00000
48 0.1496 0.00000
49 0.3225 0.00000
50 0.4360 0.00000
51 0.5330 0.00000
52 0.5875 0.00000
53 0.6076 0.00000
54 0.6626 0.00000
55 0.7454 0.00000
56 0.8177 0.00000
57 0.8784 0.00000
58 0.9217 0.00000
59 0.9764 0.00000
60 0.9952 0.00000
61 1.0785 0.00000
62 1.1152 0.00000
63 1.1928 0.00000
64 1.2176 0.00000
65 1.2397 0.00000
66 1.2833 0.00000
67 1.3835 0.00000
68 1.4331 0.00000
69 1.4750 0.00000
70 1.5286 0.00000
71 1.5758 0.00000
72 1.6108 0.00000
73 1.6480 0.00000
74 1.6504 0.00000
75 1.6980 0.00000
76 1.7528 0.00000
77 1.7896 0.00000
78 1.8031 0.00000
79 1.8652 0.00000
80 1.9056 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
14.074 16.903 -0.001 -0.001 -0.005 -0.002 -0.004 -0.020
16.903 20.303 -0.001 -0.001 -0.006 -0.003 -0.005 -0.025
-0.001 -0.001 -7.496 0.019 0.018 -10.426 0.030 0.028
-0.001 -0.001 0.019 -7.347 0.007 0.030 -10.187 0.010
-0.005 -0.006 0.018 0.007 -7.310 0.028 0.010 -10.130
-0.002 -0.003 -10.426 0.030 0.028 -13.855 0.048 0.045
-0.004 -0.005 0.030 -10.187 0.010 0.048 -13.477 0.016
-0.020 -0.025 0.028 0.010 -10.130 0.045 0.016 -13.388
pseudopotential strength for first ion, spin component: 2
13.707 16.455 -0.001 -0.002 -0.007 -0.003 -0.005 -0.023
16.455 19.756 -0.001 -0.002 -0.009 -0.003 -0.006 -0.029
-0.001 -0.001 -7.015 -0.029 -0.019 -9.659 -0.046 -0.030
-0.002 -0.002 -0.029 -7.260 0.010 -0.046 -10.054 0.016
-0.007 -0.009 -0.019 0.010 -7.230 -0.030 0.016 -10.008
-0.003 -0.003 -9.659 -0.046 -0.030 -12.643 -0.074 -0.048
-0.005 -0.006 -0.046 -10.054 0.016 -0.074 -13.269 0.024
-0.023 -0.029 -0.030 0.016 -10.008 -0.048 0.024 -13.198
total augmentation occupancy for first ion, spin component: 1
5.924 -2.448 0.144 0.270 1.251 -0.038 -0.071 -0.329
-2.448 1.211 -0.129 -0.243 -1.119 0.024 0.045 0.209
0.144 -0.129 1.024 0.153 0.106 -0.024 -0.046 -0.023
0.270 -0.243 0.153 2.310 -0.037 -0.046 -0.427 0.031
1.251 -1.119 0.106 -0.037 2.226 -0.023 0.031 -0.314
-0.038 0.024 -0.024 -0.046 -0.023 0.002 0.009 0.003
-0.071 0.045 -0.046 -0.427 0.031 0.009 0.080 -0.008
-0.329 0.209 -0.023 0.031 -0.314 0.003 -0.008 0.049
total augmentation occupancy for first ion, spin component: 2
-0.285 0.191 0.001 0.003 0.015 0.002 0.003 0.015
0.191 -0.095 -0.001 -0.002 -0.010 -0.001 -0.002 -0.010
0.001 -0.001 0.974 -0.115 -0.088 -0.016 0.003 0.002
0.003 -0.002 -0.115 0.020 0.010 0.003 0.011 -0.001
0.015 -0.010 -0.088 0.010 0.011 0.002 -0.001 0.008
0.002 -0.001 -0.016 0.003 0.002 0.000 -0.001 -0.000
0.003 -0.002 0.003 0.011 -0.001 -0.001 -0.004 0.000
0.015 -0.010 0.002 -0.001 0.008 -0.000 0.000 -0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2978.95369 972.74830 1725.50630 -1100.93415 186.03880 241.76805
Hartree 3810.35315 2169.39304 2667.91720 -904.52255 150.34417 208.08253
E(xc) -340.84992 -342.03726 -340.82156 -0.40533 0.09529 0.03770
Local -7682.91430 -4059.42759 -5270.01035 1984.35326 -335.39423 -449.29802
n-local -128.63403 -128.82525 -131.58411 -3.67684 0.72926 1.67982
augment 16.99335 18.09266 17.48311 1.42503 -0.11280 -0.42328
Kinetic 1334.38570 1358.04484 1319.74717 23.59013 -1.75968 -2.14280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3638883 -5.6627889 -5.4137673 -0.1704505 -0.0592045 -0.2960087
in kB -1.9097556 -2.0161760 -1.9275145 -0.0606871 -0.0210791 -0.1053908
external PRESSURE = -1.9511487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+02 0.213E+01 -.453E+01 0.340E+01 -.581E+01 -.235E+01 0.319E+02 0.369E+01 0.697E+01 0.252E-03 0.410E-04 0.551E-04
-.365E+02 -.957E+01 -.624E+02 0.392E+02 0.105E+02 0.685E+02 -.274E+01 -.970E+00 -.610E+01 0.447E-04 0.276E-05 0.310E-04
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0.408E+01 0.617E+01 0.869E+02 -.234E+01 -.743E+01 -.920E+02 -.174E+01 0.126E+01 0.517E+01 -.325E-04 -.405E-05 -.327E-04
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-.428E+02 -.510E+02 0.384E+02 0.468E+02 0.518E+02 -.418E+02 -.408E+01 -.812E+00 0.343E+01 0.208E-04 0.301E-04 -.444E-04
-.926E+01 -.770E+02 0.647E+01 0.749E+01 0.817E+02 -.853E+01 0.173E+01 -.472E+01 0.203E+01 0.410E-04 0.335E-04 0.232E-04
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0.722E+01 0.155E+02 -.872E+02 -.745E+01 -.155E+02 0.926E+02 0.226E+00 0.133E-01 -.532E+01 -.289E-04 -.939E-05 0.442E-04
0.297E+02 0.825E+02 -.338E+01 -.313E+02 -.874E+02 0.194E+01 0.160E+01 0.488E+01 0.143E+01 -.501E-04 -.245E-04 0.119E-04
0.290E+02 0.763E+02 -.103E+03 -.279E+02 -.738E+02 0.101E+03 -.976E+00 -.245E+01 0.209E+01 -.146E-03 -.434E-04 0.102E-03
0.153E+03 -.666E+02 0.198E+03 -.156E+03 0.694E+02 -.202E+03 0.353E+01 -.272E+01 0.436E+01 -.199E-03 -.337E-04 -.102E-03
0.222E+03 -.878E+02 -.718E+02 -.228E+03 0.911E+02 0.722E+02 0.520E+01 -.326E+01 -.392E+00 -.309E-03 -.810E-05 0.390E-04
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-.211E+03 0.117E+03 -.856E+01 0.217E+03 -.118E+03 0.752E+01 -.604E+01 0.147E+01 0.106E+01 0.334E-03 -.846E-04 0.305E-04
-.896E+01 -.178E+03 -.175E+02 0.835E+01 0.175E+03 0.175E+02 0.613E+00 0.315E+01 0.228E-01 -.687E-04 0.102E-03 0.201E-04
-.103E+03 -.124E+03 -.854E+02 0.101E+03 0.122E+03 0.840E+02 0.127E+01 0.198E+01 0.139E+01 0.164E-03 0.186E-03 0.154E-03
-.205E+02 -.330E+02 -.740E+02 0.206E+02 0.346E+02 0.748E+02 0.366E-02 -.153E+01 -.867E+00 0.146E-04 0.830E-04 0.130E-03
-.160E+01 -.329E+02 -.473E+02 0.314E+01 0.348E+02 0.477E+02 -.150E+01 -.181E+01 -.487E+00 -.187E-03 -.590E-04 0.156E-04
0.670E+02 0.137E+03 0.147E+03 -.512E+02 -.166E+03 -.150E+03 -.158E+02 0.293E+02 0.353E+01 -.345E-03 -.952E-04 -.293E-03
0.125E+03 0.112E+03 -.204E+03 -.117E+03 -.138E+03 0.223E+03 -.790E+01 0.265E+02 -.194E+02 -.448E-03 0.114E-05 0.196E-03
-.167E+03 -.131E+03 0.168E+03 0.184E+03 0.160E+03 -.173E+03 -.170E+02 -.291E+02 0.559E+01 0.149E-03 0.824E-04 -.429E-03
-.412E+01 0.209E+03 -.164E+03 -.197E+02 -.228E+03 0.182E+03 0.234E+02 0.188E+02 -.177E+02 0.341E-03 -.251E-03 0.172E-03
-----------------------------------------------------------------------------------------------
-.132E+02 -.409E+02 0.829E+01 0.711E-14 0.114E-12 0.568E-13 0.133E+02 0.409E+02 -.829E+01 -.544E-03 -.181E-03 -.325E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.29081 6.65029 8.88815 0.024700 0.008409 0.083462
14.74447 6.80091 9.81379 -0.043736 -0.011750 -0.066010
15.10441 6.64650 8.24122 -0.003906 -0.001707 -0.016043
2.99760 7.76156 5.50331 0.042569 0.003026 0.011148
4.11039 9.16830 5.53062 0.009813 -0.044005 0.005074
4.39873 7.82188 4.39425 -0.002749 -0.004402 0.054439
2.18699 8.24680 9.86089 0.044256 -0.007209 -0.030207
2.98511 9.57652 8.97584 0.011575 -0.032773 -0.000930
2.10750 8.29634 8.07748 0.032751 -0.010957 0.018011
8.37386 6.47376 4.42101 0.010927 -0.000482 -0.046662
8.35051 5.12298 5.59265 0.015844 -0.029468 0.010240
6.89785 6.15593 5.38429 -0.072040 0.006778 -0.001875
10.62687 4.14897 8.60407 -0.069430 0.107824 -0.063650
10.64794 5.23709 7.17454 -0.077817 -0.022066 0.154780
11.11496 5.86084 8.78920 -0.222172 -0.147246 -0.134032
4.91996 10.35636 7.56867 0.032575 -0.037509 0.011887
6.06920 10.00821 8.87285 -0.003959 -0.007746 -0.023082
6.57383 9.84523 7.17249 -0.011225 -0.002730 0.007675
8.79618 9.30544 8.38116 -0.030418 0.008171 -0.026340
8.98328 8.36211 9.87836 0.007494 0.010645 0.079583
10.23882 8.30105 8.62280 0.071858 0.011261 -0.004760
6.47171 6.68940 9.62056 -0.001013 -0.006654 0.081998
6.17820 5.67371 8.21413 -0.021327 -0.080331 -0.013292
6.50905 6.67911 8.51994 0.119625 0.047246 -0.064847
4.05444 8.07038 5.41173 -0.008154 0.009143 -0.019737
2.75579 8.49523 8.95043 -0.013648 0.010801 0.010640
7.99831 6.14999 5.40088 0.096940 0.118561 0.130849
10.41368 5.17615 8.25782 0.680645 -0.014610 0.013227
5.73968 9.68460 7.87269 0.000118 0.027100 -0.002175
9.15517 8.35325 8.79373 -0.077092 -0.068281 -0.078604
8.30921 6.87138 8.02163 0.023000 0.082503 0.005998
5.22485 7.87820 7.89731 0.042384 0.081525 -0.006734
4.86895 7.37854 6.35223 -0.023127 -0.017914 -0.092799
3.93266 7.69598 8.92384 -0.102353 -0.001357 0.060570
8.49578 7.07011 6.38145 -0.048786 -0.075914 -0.037704
9.05835 5.47180 8.53262 -0.434121 0.092118 -0.010095
-----------------------------------------------------------------------------------
total drift: 0.017524 0.007322 0.002227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1476521109 eV
energy without entropy= -192.1851169914 energy(sigma->0) = -192.16014040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.045 1.962 0.016 3.023
2 0.161 0.004 0.000 0.165
3 0.161 0.004 0.000 0.165
4 0.167 0.002 0.000 0.169
5 0.166 0.002 0.000 0.168
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.166 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.170
11 0.167 0.002 0.000 0.169
12 0.166 0.002 0.000 0.168
13 0.166 0.002 0.000 0.168
14 0.165 0.002 0.000 0.167
15 0.164 0.002 0.000 0.166
16 0.161 0.002 0.000 0.164
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.162 0.002 0.000 0.165
21 0.162 0.002 0.000 0.164
22 0.159 0.002 0.000 0.162
23 0.159 0.002 0.000 0.161
24 0.670 1.495 0.013 2.178
25 0.665 1.447 0.041 2.153
26 0.665 1.447 0.041 2.153
27 0.667 1.450 0.039 2.156
28 0.665 1.447 0.041 2.152
29 0.670 1.503 0.017 2.190
30 0.671 1.507 0.017 2.195
31 0.674 0.958 0.322 1.954
32 0.672 0.961 0.327 1.959
33 1.239 2.935 0.012 4.185
34 1.239 2.935 0.012 4.186
35 1.241 2.924 0.012 4.177
36 1.241 2.932 0.013 4.185
--------------------------------------------------
tot 15.63 25.95 0.92 42.50
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.019 0.522 -0.000 0.541
2 -0.004 0.000 0.000 -0.004
3 -0.004 0.000 0.000 -0.004
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 -0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 -0.000
11 0.000 -0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 -0.000 0.000 0.000 -0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 0.000 -0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 -0.000 0.000 0.000 -0.000
21 -0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 -0.000 0.000 0.000 -0.000
24 0.000 0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 0.000 0.000 0.000
28 -0.000 0.000 0.000 0.000
29 -0.000 -0.000 0.000 -0.000
30 0.000 0.001 0.000 0.001
31 -0.000 0.000 0.000 0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 0.000 -0.000 0.000
34 0.000 0.000 -0.000 0.000
35 0.000 0.002 -0.000 0.002
36 0.000 0.004 -0.000 0.004
--------------------------------------------------
tot 0.01 0.53 0.00 0.54
total amount of memory used by VASP MPI-rank0 541226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 242.645
User time (sec): 227.055
System time (sec): 15.590
Elapsed time (sec): 247.206
Maximum memory used (kb): 1534984.
Average memory used (kb): N/A
Minor page faults: 180333
Major page faults: 0
Voluntary context switches: 10722