vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:45:45
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.687 0.463 0.594- 3 1.04 2 1.04
2 0.710 0.458 0.656- 1 1.04
3 0.726 0.449 0.550- 1 1.04
4 0.152 0.517 0.368- 25 1.10
5 0.208 0.610 0.368- 25 1.10
6 0.222 0.519 0.293- 25 1.10
7 0.112 0.548 0.658- 26 1.10
8 0.151 0.637 0.598- 26 1.11
9 0.108 0.551 0.539- 26 1.10
10 0.420 0.430 0.295- 27 1.10
11 0.420 0.340 0.373- 27 1.10
12 0.347 0.409 0.360- 27 1.10
13 0.536 0.278 0.573- 28 1.10
14 0.535 0.349 0.478- 28 1.10
15 0.562 0.392 0.582- 28 1.11
16 0.248 0.689 0.505- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.330 0.655 0.478- 29 1.10
19 0.442 0.621 0.559- 30 1.10
20 0.451 0.557 0.658- 30 1.10
21 0.514 0.554 0.575- 30 1.10
22 0.326 0.445 0.642- 24 1.11
23 0.311 0.377 0.547- 24 1.11
24 0.329 0.444 0.568- 22 1.11 23 1.11 32 1.87 31 1.87
25 0.205 0.537 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.565 0.597- 7 1.10 9 1.10 8 1.11 34 1.42
27 0.402 0.408 0.361- 10 1.10 11 1.10 12 1.10 35 1.42
28 0.526 0.346 0.550- 14 1.10 13 1.10 15 1.11 36 1.43
29 0.289 0.645 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.460 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.418 0.458 0.535- 35 1.66 36 1.67 30 1.86 24 1.87
32 0.264 0.524 0.527- 34 1.67 33 1.67 24 1.87 29 1.88
33 0.245 0.490 0.423- 25 1.42 32 1.67
34 0.199 0.512 0.595- 26 1.42 32 1.67
35 0.427 0.469 0.426- 27 1.42 31 1.66
36 0.458 0.366 0.571- 28 1.43 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)
0.687021290 0.463073640 0.593757000
0.710491540 0.458254900 0.655735090
0.726113920 0.449182550 0.549880380
0.151890020 0.516780250 0.367701600
0.208300000 0.609663630 0.367796070
0.221520990 0.518734100 0.293093890
0.111539860 0.547963030 0.657510380
0.150933280 0.636712550 0.597999730
0.107543030 0.550549010 0.538557100
0.420322790 0.429765670 0.294863260
0.419559700 0.339676020 0.372941980
0.346864990 0.408661220 0.359811590
0.535856220 0.277869810 0.572874520
0.534911370 0.349078760 0.477803940
0.561964940 0.391822360 0.582307050
0.247821370 0.688989180 0.504516490
0.305695790 0.666238330 0.591062370
0.330488040 0.655294630 0.477570730
0.441936780 0.620741900 0.558960760
0.451294510 0.557364340 0.658262820
0.513952830 0.553532320 0.574700590
0.325855120 0.444529730 0.641514560
0.311350680 0.377049210 0.547372930
0.328702430 0.443955120 0.567932610
0.204778600 0.536536840 0.360703720
0.139755150 0.564567190 0.596731400
0.402093930 0.408473840 0.360786310
0.525838600 0.346206630 0.549993010
0.289013370 0.644612940 0.524573610
0.459605120 0.556867210 0.585696610
0.418490920 0.457878930 0.535130940
0.263802370 0.524000880 0.526655700
0.245464760 0.490487470 0.423492480
0.198863210 0.511746300 0.595330930
0.427060830 0.469153740 0.425666740
0.457557680 0.366312660 0.570620740
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)
0.68702129 0.46307364 0.59375700
0.71049154 0.45825490 0.65573509
0.72611392 0.44918255 0.54988038
0.15189002 0.51678025 0.36770160
0.20830000 0.60966363 0.36779607
0.22152099 0.51873410 0.29309389
0.11153986 0.54796303 0.65751038
0.15093328 0.63671255 0.59799973
0.10754303 0.55054901 0.53855710
0.42032279 0.42976567 0.29486326
0.41955970 0.33967602 0.37294198
0.34686499 0.40866122 0.35981159
0.53585622 0.27786981 0.57287452
0.53491137 0.34907876 0.47780394
0.56196494 0.39182236 0.58230705
0.24782137 0.68898918 0.50451649
0.30569579 0.66623833 0.59106237
0.33048804 0.65529463 0.47757073
0.44193678 0.62074190 0.55896076
0.45129451 0.55736434 0.65826282
0.51395283 0.55353232 0.57470059
0.32585512 0.44452973 0.64151456
0.31135068 0.37704921 0.54737293
0.32870243 0.44395512 0.56793261
0.20477860 0.53653684 0.36070372
0.13975515 0.56456719 0.59673140
0.40209393 0.40847384 0.36078631
0.52583860 0.34620663 0.54999301
0.28901337 0.64461294 0.52457361
0.45960512 0.55686721 0.58569661
0.41849092 0.45787893 0.53513094
0.26380237 0.52400088 0.52665570
0.24546476 0.49048747 0.42349248
0.19886321 0.51174630 0.59533093
0.42706083 0.46915374 0.42566674
0.45755768 0.36631266 0.57062074
position of ions in cartesian coordinates (Angst):
13.74042580 6.94610460 8.90635500
14.20983080 6.87382350 9.83602635
14.52227840 6.73773825 8.24820570
3.03780040 7.75170375 5.51552400
4.16600000 9.14495445 5.51694105
4.43041980 7.78101150 4.39640835
2.23079720 8.21944545 9.86265570
3.01866560 9.55068825 8.96999595
2.15086060 8.25823515 8.07835650
8.40645580 6.44648505 4.42294890
8.39119400 5.09514030 5.59412970
6.93729980 6.12991830 5.39717385
10.71712440 4.16804715 8.59311780
10.69822740 5.23618140 7.16705910
11.23929880 5.87733540 8.73460575
4.95642740 10.33483770 7.56774735
6.11391580 9.99357495 8.86593555
6.60976080 9.82941945 7.16356095
8.83873560 9.31112850 8.38441140
9.02589020 8.36046510 9.87394230
10.27905660 8.30298480 8.62050885
6.51710240 6.66794595 9.62271840
6.22701360 5.65573815 8.21059395
6.57404860 6.65932680 8.51898915
4.09557200 8.04805260 5.41055580
2.79510300 8.46850785 8.95097100
8.04187860 6.12710760 5.41179465
10.51677200 5.19309945 8.24989515
5.78026740 9.66919410 7.86860415
9.19210240 8.35300815 8.78544915
8.36981840 6.86818395 8.02696410
5.27604740 7.86001320 7.89983550
4.90929520 7.35731205 6.35238720
3.97726420 7.67619450 8.92996395
8.54121660 7.03730610 6.38500110
9.15115360 5.49468990 8.55931110
--------------------------------------------------------------------------------------------------------
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 541229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. 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 2260 (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) : 0.6883193E+03 (-0.2068460E+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 = 5739.58178449
-Hartree energ DENC = -8305.51801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03996791
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02391241
eigenvalues EBANDS = -542.96698516
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.31927132 eV
energy without entropy = 688.29535891 energy(sigma->0) = 688.31130052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5848364E+03 (-0.5269326E+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 = 5739.58178449
-Hartree energ DENC = -8305.51801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03996791
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00468351
eigenvalues EBANDS = -1127.77477043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.48289013 eV
energy without entropy = 103.48757364 energy(sigma->0) = 103.48445130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2497246E+03 (-0.2477182E+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 = 5739.58178449
-Hartree energ DENC = -8305.51801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03996791
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01504003
eigenvalues EBANDS = -1377.51908524
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.24170113 eV
energy without entropy = -146.25674117 energy(sigma->0) = -146.24671448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2296378E+02 (-0.2283295E+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 = 5739.58178449
-Hartree energ DENC = -8305.51801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03996791
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01517866
eigenvalues EBANDS = -1400.48300168
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.20547894 eV
energy without entropy = -169.22065761 energy(sigma->0) = -169.21053850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4993525E+00 (-0.4981714E+00)
number of electron 87.0000016 magnetization 30.9695109
augmentation part 4.2608710 magnetization 30.1099653
Broyden mixing:
rms(total) = 0.41775E+01 rms(broyden)= 0.41747E+01
rms(prec ) = 0.43495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8305.51801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03996791
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01588668
eigenvalues EBANDS = -1400.98306220
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70483144 eV
energy without entropy = -169.72071812 energy(sigma->0) = -169.71012700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9966572E+02 (-0.2439382E+02)
number of electron 87.0000019 magnetization 26.4491436
augmentation part 3.8643142 magnetization 25.1412534
Broyden mixing:
rms(total) = 0.20340E+01 rms(broyden)= 0.20329E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8508.08117147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.15548326
PAW double counting = 4231.00146504 -4210.52245308
entropy T*S EENTRO = 0.01955570
eigenvalues EBANDS = -1193.62201821
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.03911247 eV
energy without entropy = -70.05866817 energy(sigma->0) = -70.04563104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4980401E+02 (-0.3997152E+01)
number of electron 87.0000020 magnetization 22.4397026
augmentation part 3.5889512 magnetization 21.1982692
Broyden mixing:
rms(total) = 0.12878E+01 rms(broyden)= 0.12875E+01
rms(prec ) = 0.13264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
1.0526 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8614.14548545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.60524865
PAW double counting = 5737.40597913 -5717.67635556
entropy T*S EENTRO = 0.01759936
eigenvalues EBANDS = -1101.06013010
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.84311767 eV
energy without entropy = -119.86071703 energy(sigma->0) = -119.84898412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1513651E+02 (-0.6672085E+00)
number of electron 87.0000019 magnetization 16.8698478
augmentation part 3.5707483 magnetization 15.7033119
Broyden mixing:
rms(total) = 0.82549E+00 rms(broyden)= 0.82542E+00
rms(prec ) = 0.84955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.7238 1.1223 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8654.93168308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.78738306
PAW double counting = 6647.57610201 -6627.72980687
entropy T*S EENTRO = 0.02042156
eigenvalues EBANDS = -1066.71207035
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.97962736 eV
energy without entropy = -135.00004892 energy(sigma->0) = -134.98643455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2962341E+02 (-0.1309935E+01)
number of electron 87.0000019 magnetization 13.7466665
augmentation part 3.5854474 magnetization 12.6396975
Broyden mixing:
rms(total) = 0.41010E+00 rms(broyden)= 0.40993E+00
rms(prec ) = 0.42073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.2031 1.3258 0.7596 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8692.19440165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.91284928
PAW double counting = 7465.76134298 -7445.73947867
entropy T*S EENTRO = 0.02875073
eigenvalues EBANDS = -1038.38212989
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.60304092 eV
energy without entropy = -164.63179165 energy(sigma->0) = -164.61262449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1187913E+02 (-0.5797393E+00)
number of electron 87.0000019 magnetization 10.2493902
augmentation part 3.5586718 magnetization 9.1590989
Broyden mixing:
rms(total) = 0.31233E+00 rms(broyden)= 0.31221E+00
rms(prec ) = 0.32159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
1.9202 1.9202 0.8369 0.8369 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8706.51484358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.10106789
PAW double counting = 7612.72184642 -7592.64916561
entropy T*S EENTRO = 0.03526150
eigenvalues EBANDS = -1028.18636668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.48217375 eV
energy without entropy = -176.51743525 energy(sigma->0) = -176.49392759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7418278E+01 (-0.3693524E+00)
number of electron 87.0000019 magnetization 6.5448823
augmentation part 3.5345657 magnetization 5.5127147
Broyden mixing:
rms(total) = 0.21108E+00 rms(broyden)= 0.21096E+00
rms(prec ) = 0.21758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.5389 2.5389 1.1714 0.8734 0.7234 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8708.50040540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.34316893
PAW double counting = 7508.89578150 -7488.74740693
entropy T*S EENTRO = 0.03121147
eigenvalues EBANDS = -1027.93282769
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.90045181 eV
energy without entropy = -183.93166328 energy(sigma->0) = -183.91085563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4352680E+01 (-0.2221177E+00)
number of electron 87.0000019 magnetization 5.0807262
augmentation part 3.5304354 magnetization 4.1375774
Broyden mixing:
rms(total) = 0.14665E+00 rms(broyden)= 0.14651E+00
rms(prec ) = 0.15135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.0355 2.4883 1.2489 0.7892 0.6543 0.6592 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8710.67825164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.74706111
PAW double counting = 7433.48773417 -7413.25789496
entropy T*S EENTRO = 0.02840552
eigenvalues EBANDS = -1026.59021242
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.25313193 eV
energy without entropy = -188.28153744 energy(sigma->0) = -188.26260043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1006231E+01 (-0.2624398E-01)
number of electron 87.0000018 magnetization 3.6474024
augmentation part 3.5245132 magnetization 2.6773435
Broyden mixing:
rms(total) = 0.97426E-01 rms(broyden)= 0.97380E-01
rms(prec ) = 0.10200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
4.1368 2.3216 1.2759 0.8083 0.8083 0.8646 0.6168 0.7507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.42992703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.87920182
PAW double counting = 7409.24676204 -7389.01593739
entropy T*S EENTRO = 0.03661061
eigenvalues EBANDS = -1024.98609884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.25936250 eV
energy without entropy = -189.29597310 energy(sigma->0) = -189.27156603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9679127E+00 (-0.2257104E-01)
number of electron 87.0000018 magnetization 2.8047073
augmentation part 3.5301415 magnetization 1.8508634
Broyden mixing:
rms(total) = 0.79473E-01 rms(broyden)= 0.79310E-01
rms(prec ) = 0.85070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
4.6524 2.1526 1.6981 0.9743 0.9743 0.7031 0.6161 0.6592 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.20692097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.88416663
PAW double counting = 7369.88577131 -7349.64388889
entropy T*S EENTRO = 0.03532057
eigenvalues EBANDS = -1025.19175017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.22727521 eV
energy without entropy = -190.26259578 energy(sigma->0) = -190.23904873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4779785E+00 (-0.7166777E-02)
number of electron 87.0000018 magnetization 2.0330097
augmentation part 3.5299470 magnetization 1.0966357
Broyden mixing:
rms(total) = 0.45463E-01 rms(broyden)= 0.45373E-01
rms(prec ) = 0.47974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
5.2540 2.0002 2.0002 1.1778 0.9212 0.9212 0.6916 0.6189 0.6487 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8713.19961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.43524340
PAW double counting = 7362.16745475 -7341.94155131
entropy T*S EENTRO = 0.03712950
eigenvalues EBANDS = -1024.21393897
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.70525372 eV
energy without entropy = -190.74238322 energy(sigma->0) = -190.71763022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.5631130E+00 (-0.3660647E-02)
number of electron 87.0000018 magnetization 1.5180885
augmentation part 3.5272912 magnetization 0.5877726
Broyden mixing:
rms(total) = 0.29489E-01 rms(broyden)= 0.29471E-01
rms(prec ) = 0.31293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
5.7533 2.2720 2.2720 1.3226 1.1976 0.6478 0.6478 0.8229 0.8229 0.6742
0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8713.02779032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82623033
PAW double counting = 7344.04666933 -7323.82594624
entropy T*S EENTRO = 0.03710497
eigenvalues EBANDS = -1024.33466110
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.26836673 eV
energy without entropy = -191.30547170 energy(sigma->0) = -191.28073505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4063940E+00 (-0.1588628E-02)
number of electron 87.0000018 magnetization 1.2539876
augmentation part 3.5243452 magnetization 0.3335334
Broyden mixing:
rms(total) = 0.17810E-01 rms(broyden)= 0.17783E-01
rms(prec ) = 0.19347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
6.2142 2.5214 2.5214 1.3440 1.0488 1.0488 0.6290 0.6290 0.8698 0.8000
0.6464 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8713.17055416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43617506
PAW double counting = 7351.45316687 -7331.23638721
entropy T*S EENTRO = 0.03719682
eigenvalues EBANDS = -1024.20438437
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67476068 eV
energy without entropy = -191.71195750 energy(sigma->0) = -191.68715962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2305128E+00 (-0.4958289E-03)
number of electron 87.0000018 magnetization 1.0959533
augmentation part 3.5257154 magnetization 0.1834365
Broyden mixing:
rms(total) = 0.10108E-01 rms(broyden)= 0.10089E-01
rms(prec ) = 0.11029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
6.5832 2.8962 2.3825 1.3389 1.3389 1.3514 0.6347 0.6347 0.8655 0.8655
0.7318 0.6511 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.74992895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18164023
PAW double counting = 7353.25269443 -7333.03319441
entropy T*S EENTRO = 0.03715835
eigenvalues EBANDS = -1024.60366947
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.90527351 eV
energy without entropy = -191.94243186 energy(sigma->0) = -191.91765963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1504034E+00 (-0.2890350E-03)
number of electron 87.0000018 magnetization 1.0453655
augmentation part 3.5272104 magnetization 0.1387160
Broyden mixing:
rms(total) = 0.66823E-02 rms(broyden)= 0.66670E-02
rms(prec ) = 0.74698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
6.7954 3.4053 2.2724 1.6781 1.6781 0.6302 0.6302 0.9316 0.9316 0.8571
0.8571 0.6948 0.6557 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.24298593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00570315
PAW double counting = 7356.54839427 -7336.32434871
entropy T*S EENTRO = 0.03717657
eigenvalues EBANDS = -1025.08964252
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05567687 eV
energy without entropy = -192.09285344 energy(sigma->0) = -192.06806906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7063854E-01 (-0.8305176E-04)
number of electron 87.0000018 magnetization 1.0262409
augmentation part 3.5263802 magnetization 0.1231363
Broyden mixing:
rms(total) = 0.34709E-02 rms(broyden)= 0.34544E-02
rms(prec ) = 0.40843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
6.9183 3.5771 2.1393 2.1393 1.5601 1.0080 1.0080 0.6314 0.6314 0.8993
0.8993 0.7908 0.7334 0.6192 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.22683780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94165155
PAW double counting = 7361.74909085 -7341.52542728
entropy T*S EENTRO = 0.03721003
eigenvalues EBANDS = -1025.11202906
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12631540 eV
energy without entropy = -192.16352544 energy(sigma->0) = -192.13871875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1625503E-01 (-0.3428873E-04)
number of electron 87.0000018 magnetization 1.0159851
augmentation part 3.5255609 magnetization 0.1147946
Broyden mixing:
rms(total) = 0.20142E-02 rms(broyden)= 0.20017E-02
rms(prec ) = 0.25343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
6.9992 3.7257 2.1994 2.1994 1.6678 1.0328 1.0328 0.9835 0.9835 0.6325
0.6325 0.7828 0.7828 0.7058 0.6201 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.19658176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92651248
PAW double counting = 7362.49795107 -7342.27464225
entropy T*S EENTRO = 0.03717313
eigenvalues EBANDS = -1025.14300941
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14257043 eV
energy without entropy = -192.17974356 energy(sigma->0) = -192.15496148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5007071E-02 (-0.1170054E-04)
number of electron 87.0000018 magnetization 1.0082658
augmentation part 3.5255826 magnetization 0.1090287
Broyden mixing:
rms(total) = 0.13602E-02 rms(broyden)= 0.13498E-02
rms(prec ) = 0.17809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
7.0634 3.8507 2.3397 2.3397 1.7884 1.0137 1.0137 1.1542 1.1542 0.6323
0.6323 0.8390 0.8390 0.7614 0.6834 0.6177 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.12255526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91953863
PAW double counting = 7362.22278406 -7341.99931530
entropy T*S EENTRO = 0.03718208
eigenvalues EBANDS = -1025.21523800
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14757750 eV
energy without entropy = -192.18475958 energy(sigma->0) = -192.15997153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1954291E-02 (-0.8627160E-05)
number of electron 87.0000018 magnetization 1.0055625
augmentation part 3.5257668 magnetization 0.1081710
Broyden mixing:
rms(total) = 0.79431E-03 rms(broyden)= 0.78430E-03
rms(prec ) = 0.11270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
7.1058 3.9675 2.6107 2.0916 2.0916 1.2313 1.2313 1.0155 1.0155 0.6318
0.6318 0.8819 0.8819 0.8176 0.7307 0.6517 0.6104 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.04141243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91448501
PAW double counting = 7361.74029135 -7341.51667989
entropy T*S EENTRO = 0.03719818
eigenvalues EBANDS = -1025.29344032
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14953179 eV
energy without entropy = -192.18672998 energy(sigma->0) = -192.16193119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3181614E-03 (-0.2209374E-05)
number of electron 87.0000018 magnetization 1.0031811
augmentation part 3.5257908 magnetization 0.1071011
Broyden mixing:
rms(total) = 0.59229E-03 rms(broyden)= 0.58543E-03
rms(prec ) = 0.85384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
7.1373 4.0609 2.9228 2.1146 2.1146 1.3176 1.3176 1.0097 1.0097 0.9429
0.9429 0.6322 0.6322 0.8056 0.7200 0.7200 0.6751 0.6140 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8712.01115328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91340774
PAW double counting = 7361.48145685 -7341.25800389
entropy T*S EENTRO = 0.03719273
eigenvalues EBANDS = -1025.32277640
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14984995 eV
energy without entropy = -192.18704269 energy(sigma->0) = -192.16224753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3919195E-03 (-0.2800745E-05)
number of electron 87.0000018 magnetization 1.0011973
augmentation part 3.5258039 magnetization 0.1070978
Broyden mixing:
rms(total) = 0.44421E-03 rms(broyden)= 0.42999E-03
rms(prec ) = 0.58937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
7.2089 4.1882 3.6898 2.2896 2.2896 1.4576 1.4576 1.0341 1.0341 0.6322
0.6322 1.0274 1.0274 0.8389 0.8389 0.8182 0.7043 0.6422 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.97748391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91199672
PAW double counting = 7361.05668389 -7340.83343022
entropy T*S EENTRO = 0.03718902
eigenvalues EBANDS = -1025.35522368
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15024187 eV
energy without entropy = -192.18743090 energy(sigma->0) = -192.16263822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4548277E-03 (-0.1825931E-05)
number of electron 87.0000018 magnetization 0.9996788
augmentation part 3.5258064 magnetization 0.1075541
Broyden mixing:
rms(total) = 0.37766E-03 rms(broyden)= 0.35954E-03
rms(prec ) = 0.43294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
7.3371 4.9105 4.0656 2.3743 2.3743 1.6136 1.6136 1.0461 1.0461 0.6321
0.6321 1.0607 0.9587 0.9587 0.8835 0.8835 0.7166 0.6851 0.6092 0.6269
0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.95562340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91074440
PAW double counting = 7360.84601592 -7340.62285563
entropy T*S EENTRO = 0.03719511
eigenvalues EBANDS = -1025.37619940
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15069670 eV
energy without entropy = -192.18789181 energy(sigma->0) = -192.16309507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3114056E-03 (-0.7447069E-06)
number of electron 87.0000018 magnetization 0.9982954
augmentation part 3.5258142 magnetization 0.1077125
Broyden mixing:
rms(total) = 0.30467E-03 rms(broyden)= 0.28864E-03
rms(prec ) = 0.32508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
7.9881 6.3188 4.0837 2.4721 2.4721 1.7529 1.7529 1.0168 1.0168 1.1233
1.1233 0.6321 0.6321 0.9368 0.9368 0.7694 0.7694 0.8010 0.6906 0.6221
0.6221 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.94411752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90966194
PAW double counting = 7360.87409737 -7340.65089170
entropy T*S EENTRO = 0.03719832
eigenvalues EBANDS = -1025.38698283
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15100811 eV
energy without entropy = -192.18820643 energy(sigma->0) = -192.16340755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2173749E-03 (-0.7002508E-06)
number of electron 87.0000018 magnetization 0.9972108
augmentation part 3.5258026 magnetization 0.1082881
Broyden mixing:
rms(total) = 0.23767E-03 rms(broyden)= 0.21555E-03
rms(prec ) = 0.23240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
11.4868 6.8944 4.1513 2.5709 2.5709 1.8552 1.8552 1.2778 1.2778 1.0145
1.0145 0.6321 0.6321 0.9717 0.9717 0.8503 0.8503 0.8082 0.7433 0.6667
0.6225 0.6225 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.94270420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90916406
PAW double counting = 7361.04342200 -7340.82019594
entropy T*S EENTRO = 0.03719892
eigenvalues EBANDS = -1025.38813662
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15122548 eV
energy without entropy = -192.18842440 energy(sigma->0) = -192.16362512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4834647E-04 (-0.3535041E-06)
number of electron 87.0000018 magnetization 0.9960219
augmentation part 3.5258004 magnetization 0.1081639
Broyden mixing:
rms(total) = 0.19187E-03 rms(broyden)= 0.17679E-03
rms(prec ) = 0.18573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
13.3667 6.9422 4.2209 2.6177 2.6177 1.9304 1.9304 1.4092 1.4092 1.0204
1.0204 1.0919 0.6321 0.6321 0.9198 0.9198 0.8609 0.8609 0.7334 0.7183
0.6577 0.6230 0.6230 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.94500515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90897644
PAW double counting = 7361.09798556 -7340.87474534
entropy T*S EENTRO = 0.03719911
eigenvalues EBANDS = -1025.38571075
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15127383 eV
energy without entropy = -192.18847294 energy(sigma->0) = -192.16367353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1676467E-04 (-0.2491379E-06)
number of electron 87.0000018 magnetization 0.9947549
augmentation part 3.5258001 magnetization 0.1078867
Broyden mixing:
rms(total) = 0.15863E-03 rms(broyden)= 0.14477E-03
rms(prec ) = 0.15060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
13.3249 6.9271 4.3792 2.8726 2.8726 2.1225 2.1225 1.4005 1.4005 1.4164
1.0214 1.0214 0.6321 0.6321 0.9908 0.8849 0.8849 0.8009 0.8009 0.8219
0.6824 0.6569 0.6203 0.6203 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.95080152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90896969
PAW double counting = 7361.09282901 -7340.86959070
entropy T*S EENTRO = 0.03719882
eigenvalues EBANDS = -1025.37992219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15129059 eV
energy without entropy = -192.18848941 energy(sigma->0) = -192.16369020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1799111E-04 (-0.2379309E-06)
number of electron 87.0000018 magnetization 0.9937884
augmentation part 3.5258018 magnetization 0.1079899
Broyden mixing:
rms(total) = 0.13159E-03 rms(broyden)= 0.11435E-03
rms(prec ) = 0.11740E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0463
14.4536 6.9422 4.5200 3.0705 3.0705 2.1840 2.1840 1.5236 1.3926 1.3926
1.0199 1.0199 0.6321 0.6321 1.0234 0.9178 0.9178 0.8081 0.8081 0.8071
0.7017 0.7017 0.6436 0.6164 0.6164 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.95860484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90909410
PAW double counting = 7361.08022747 -7340.85699911
entropy T*S EENTRO = 0.03719927
eigenvalues EBANDS = -1025.37225177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15130858 eV
energy without entropy = -192.18850785 energy(sigma->0) = -192.16370834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1356833E-04 (-0.1452163E-06)
number of electron 87.0000018 magnetization 0.9930664
augmentation part 3.5258026 magnetization 0.1080588
Broyden mixing:
rms(total) = 0.11322E-03 rms(broyden)= 0.10022E-03
rms(prec ) = 0.10324E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1011
16.4163 6.9752 4.7803 3.7928 2.5894 2.4239 2.0738 1.6007 1.4098 1.4098
1.0173 1.0173 0.9725 0.9725 0.9963 0.6321 0.6321 0.8424 0.8424 0.8235
0.6777 0.6777 0.6524 0.6524 0.6134 0.6134 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.96246672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90915090
PAW double counting = 7361.07098311 -7340.84775608
entropy T*S EENTRO = 0.03720055
eigenvalues EBANDS = -1025.36846021
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15132215 eV
energy without entropy = -192.18852270 energy(sigma->0) = -192.16372233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7312812E-05 (-0.8797088E-07)
number of electron 87.0000018 magnetization 0.9930664
augmentation part 3.5258026 magnetization 0.1080588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5739.58178449
-Hartree energ DENC = -8711.96430437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90916585
PAW double counting = 7361.06398753 -7340.84075672
entropy T*S EENTRO = 0.03720117
eigenvalues EBANDS = -1025.36664923
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15132947 eV
energy without entropy = -192.18853064 energy(sigma->0) = -192.16372986
--------------------------------------------------------------------------------------------------------
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 -73.4868 2 -43.3796 3 -43.3932 4 -41.5158 5 -41.6031
6 -41.5200 7 -41.4949 8 -41.5243 9 -41.4970 10 -41.2795
11 -41.2838 12 -41.1268 13 -41.2575 14 -41.2741 15 -41.1006
16 -41.5258 17 -41.4643 18 -41.4224 19 -41.2828 20 -41.3031
21 -41.2281 22 -41.4719 23 -41.4459 24 -57.4635 25 -59.2625
26 -59.2288 27 -58.9595 28 -58.9129 29 -57.6597 30 -57.4617
31 -92.9865 32 -93.1332 33 -79.8177 34 -79.7332 35 -79.7201
36 -79.6288
E-fermi : -5.6176 XC(G=0): -0.9376 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7180 1.00000
2 -24.6133 1.00000
3 -24.2973 1.00000
4 -24.1220 1.00000
5 -21.0075 1.00000
6 -17.2740 1.00000
7 -16.7712 1.00000
8 -16.4996 1.00000
9 -16.2272 1.00000
10 -16.1665 1.00000
11 -16.0042 1.00000
12 -15.8613 1.00000
13 -12.4440 1.00000
14 -12.0783 1.00000
15 -11.3509 1.00000
16 -11.3078 1.00000
17 -11.1356 1.00000
18 -10.5877 1.00000
19 -10.5463 1.00000
20 -10.4023 1.00000
21 -10.3395 1.00000
22 -10.2309 1.00000
23 -10.1014 1.00000
24 -9.9894 1.00000
25 -9.7940 1.00000
26 -9.7594 1.00000
27 -9.3169 1.00000
28 -9.1894 1.00000
29 -8.9721 1.00000
30 -8.8999 1.00000
31 -8.7721 1.00000
32 -8.4414 1.00000
33 -7.6781 1.00000
34 -7.4890 1.00000
35 -7.3401 1.00000
36 -7.2881 1.00000
37 -7.0397 1.00000
38 -6.8751 1.00000
39 -6.6516 1.00000
40 -6.1711 1.00032
41 -6.0699 1.00315
42 -5.9686 1.01622
43 -5.8550 1.03523
44 -5.7478 0.94159
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46 -0.3509 -0.00000
47 -0.0266 0.00000
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51 0.5182 0.00000
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53 0.6210 0.00000
54 0.6605 0.00000
55 0.7017 0.00000
56 0.8010 0.00000
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58 0.9143 0.00000
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60 1.0265 0.00000
61 1.0997 0.00000
62 1.1223 0.00000
63 1.2083 0.00000
64 1.2319 0.00000
65 1.2485 0.00000
66 1.2946 0.00000
67 1.3639 0.00000
68 1.4311 0.00000
69 1.4534 0.00000
70 1.4913 0.00000
71 1.5734 0.00000
72 1.6047 0.00000
73 1.6193 0.00000
74 1.6567 0.00000
75 1.6867 0.00000
76 1.7448 0.00000
77 1.7877 0.00000
78 1.8331 0.00000
79 1.8778 0.00000
80 1.9431 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7184 1.00000
2 -24.6140 1.00000
3 -24.2977 1.00000
4 -24.1221 1.00000
5 -19.7814 1.00000
6 -17.2741 1.00000
7 -16.7712 1.00000
8 -16.4997 1.00000
9 -16.2273 1.00000
10 -16.1657 1.00000
11 -16.0047 1.00000
12 -15.8601 1.00000
13 -12.4440 1.00000
14 -12.0782 1.00000
15 -11.3510 1.00000
16 -11.1349 1.00000
17 -10.9587 1.00000
18 -10.5877 1.00000
19 -10.5463 1.00000
20 -10.4025 1.00000
21 -10.3385 1.00000
22 -10.2308 1.00000
23 -10.1011 1.00000
24 -9.9870 1.00000
25 -9.7936 1.00000
26 -9.7593 1.00000
27 -9.3160 1.00000
28 -9.1893 1.00000
29 -8.9714 1.00000
30 -8.8999 1.00000
31 -8.7723 1.00000
32 -8.4391 1.00000
33 -7.5038 1.00000
34 -7.3580 1.00000
35 -7.0848 1.00000
36 -7.0223 1.00000
37 -6.8753 1.00000
38 -6.6518 1.00000
39 -6.1717 1.00032
40 -6.0703 1.00312
41 -5.9698 1.01597
42 -5.8572 1.03534
43 -5.7515 0.94875
44 -4.2600 -0.00000
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46 -0.3196 -0.00000
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55 0.7350 0.00000
56 0.8319 0.00000
57 0.8802 0.00000
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59 1.0076 0.00000
60 1.0193 0.00000
61 1.0842 0.00000
62 1.1152 0.00000
63 1.1799 0.00000
64 1.2239 0.00000
65 1.2429 0.00000
66 1.2729 0.00000
67 1.3726 0.00000
68 1.4334 0.00000
69 1.4707 0.00000
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72 1.6006 0.00000
73 1.6327 0.00000
74 1.6538 0.00000
75 1.6837 0.00000
76 1.7591 0.00000
77 1.7868 0.00000
78 1.8194 0.00000
79 1.8714 0.00000
80 1.9205 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
14.077 16.907 0.001 -0.001 -0.004 0.005 -0.004 -0.020
16.907 20.308 0.001 -0.001 -0.006 0.006 -0.005 -0.025
0.001 0.001 -7.493 0.004 -0.042 -10.421 0.006 -0.067
-0.001 -0.001 0.004 -7.349 0.009 0.006 -10.190 0.014
-0.004 -0.006 -0.042 0.009 -7.322 -0.067 0.014 -10.149
0.005 0.006 -10.421 0.006 -0.067 -13.848 0.010 -0.106
-0.004 -0.005 0.006 -10.190 0.014 0.010 -13.482 0.022
-0.020 -0.025 -0.067 0.014 -10.149 -0.106 0.022 -13.419
pseudopotential strength for first ion, spin component: 2
13.712 16.461 0.002 -0.002 -0.007 0.005 -0.005 -0.022
16.461 19.764 0.002 -0.002 -0.009 0.006 -0.006 -0.028
0.002 0.002 -7.028 -0.011 0.049 -9.680 -0.018 0.079
-0.002 -0.002 -0.011 -7.268 0.005 -0.018 -10.066 0.007
-0.007 -0.009 0.049 0.005 -7.225 0.079 0.007 -9.999
0.005 0.006 -9.680 -0.018 0.079 -12.676 -0.028 0.126
-0.005 -0.006 -0.018 -10.066 0.007 -0.028 -13.288 0.011
-0.022 -0.028 0.079 0.007 -9.999 0.126 0.011 -13.185
total augmentation occupancy for first ion, spin component: 1
5.900 -2.433 -0.279 0.264 1.219 0.073 -0.070 -0.320
-2.433 1.203 0.250 -0.237 -1.092 -0.046 0.044 0.203
-0.279 0.250 1.067 0.055 -0.272 -0.034 -0.022 0.066
0.264 -0.237 0.055 2.322 -0.009 -0.022 -0.432 0.022
1.219 -1.092 -0.272 -0.009 2.168 0.066 0.022 -0.300
0.073 -0.046 -0.034 -0.022 0.066 0.003 0.005 -0.011
-0.070 0.044 -0.022 -0.432 0.022 0.005 0.081 -0.006
-0.320 0.203 0.066 0.022 -0.300 -0.011 -0.006 0.047
total augmentation occupancy for first ion, spin component: 2
-0.282 0.190 -0.002 0.003 0.016 -0.003 0.003 0.014
0.190 -0.094 0.001 -0.002 -0.010 0.002 -0.002 -0.010
-0.002 0.001 0.939 -0.037 0.218 -0.015 0.001 -0.005
0.003 -0.002 -0.037 0.008 -0.009 0.001 0.011 -0.000
0.016 -0.010 0.218 -0.009 0.054 -0.006 -0.000 0.007
-0.003 0.002 -0.015 0.001 -0.006 0.000 -0.000 0.001
0.003 -0.002 0.001 0.011 -0.000 -0.000 -0.004 0.000
0.014 -0.010 -0.005 -0.000 0.007 0.001 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 3014.15582 979.73329 1745.68983 -1083.22645 203.71724 281.88951
Hartree 3841.16333 2180.59400 2690.19247 -882.85290 165.93468 240.92297
E(xc) -340.83819 -342.01225 -340.78627 -0.56513 0.05239 0.05831
Local -7749.40275 -4077.84238 -5311.80638 1946.37824 -368.19190 -521.62562
n-local -128.27967 -128.98905 -131.81412 -2.27274 1.18208 1.66005
augment 16.94815 18.15144 17.47933 1.21345 -0.18037 -0.42803
Kinetic 1333.45961 1358.88152 1319.43019 21.71039 -2.41247 -2.51950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4452307 -5.1349535 -5.2664834 0.3848556 0.1016407 -0.0423018
in kB -2.2947561 -1.8282458 -1.8750756 0.1370238 0.0361881 -0.0150611
external PRESSURE = -1.9993592 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
-----------------------------------------------------------------------------------------------
-.641E+02 -.243E+02 -.104E+02 0.330E+02 0.314E+02 0.372E+01 0.312E+02 -.716E+01 0.678E+01 -.269E-03 0.150E-03 -.155E-03
-.417E+02 0.252E+01 -.639E+02 0.444E+02 -.292E+01 0.698E+02 -.283E+01 0.414E+00 -.607E+01 -.554E-04 0.121E-04 -.469E-04
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0.853E+02 0.124E+02 0.256E+02 -.906E+02 -.139E+02 -.251E+02 0.532E+01 0.151E+01 -.497E+00 0.651E-04 0.973E-05 0.328E-04
0.218E+02 -.756E+02 0.314E+02 -.215E+02 0.811E+02 -.309E+02 -.339E+00 -.549E+01 -.461E+00 0.197E-04 -.582E-04 0.355E-04
0.478E+01 0.740E+01 0.869E+02 -.307E+01 -.877E+01 -.921E+02 -.171E+01 0.136E+01 0.518E+01 0.106E-04 0.448E-05 0.590E-04
0.617E+02 0.539E+01 -.638E+02 -.645E+02 -.666E+01 0.685E+02 0.288E+01 0.128E+01 -.466E+01 0.512E-04 -.907E-07 -.437E-04
0.260E+02 -.770E+02 -.176E+02 -.249E+02 0.823E+02 0.177E+02 -.107E+01 -.540E+01 -.132E+00 0.313E-04 -.560E-04 -.218E-04
0.762E+02 0.190E+01 0.356E+02 -.794E+02 -.296E+01 -.399E+02 0.325E+01 0.106E+01 0.433E+01 0.651E-04 -.332E-05 0.132E-04
-.266E+02 -.509E+01 0.881E+02 0.284E+02 0.671E+01 -.931E+02 -.184E+01 -.162E+01 0.504E+01 -.156E-04 -.585E-05 0.478E-04
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0.511E+02 0.271E+02 0.433E+02 -.567E+02 -.270E+02 -.434E+02 0.562E+01 -.445E-01 0.842E-01 0.319E-04 0.994E-05 0.274E-04
-.367E+02 0.784E+02 -.227E+02 0.377E+02 -.836E+02 0.245E+02 -.103E+01 0.525E+01 -.176E+01 -.320E-04 0.664E-04 -.283E-04
-.484E+02 0.225E+02 0.627E+02 0.494E+02 -.223E+02 -.684E+02 -.972E+00 -.222E+00 0.553E+01 -.215E-04 0.232E-04 0.517E-04
-.660E+02 -.167E+02 -.317E+02 0.696E+02 0.201E+02 0.342E+02 -.371E+01 -.340E+01 -.238E+01 -.515E-04 -.184E-05 -.419E-04
0.414E+02 -.736E+02 0.145E+02 -.453E+02 0.768E+02 -.159E+02 0.395E+01 -.328E+01 0.145E+01 0.402E-04 -.561E-04 0.150E-04
-.165E+02 -.535E+02 -.611E+02 0.182E+02 0.552E+02 0.659E+02 -.164E+01 -.162E+01 -.486E+01 -.410E-06 -.403E-04 -.428E-04
-.422E+02 -.510E+02 0.388E+02 0.462E+02 0.518E+02 -.423E+02 -.407E+01 -.810E+00 0.346E+01 -.113E-04 -.360E-04 0.297E-04
-.852E+01 -.776E+02 0.633E+01 0.676E+01 0.824E+02 -.837E+01 0.171E+01 -.476E+01 0.198E+01 0.139E-04 -.390E-04 -.531E-07
-.105E+02 -.232E+02 -.796E+02 0.971E+01 0.232E+02 0.849E+02 0.766E+00 -.746E-01 -.530E+01 0.543E-05 -.522E-05 -.599E-04
-.763E+02 -.274E+02 -.531E+01 0.817E+02 0.272E+02 0.451E+01 -.534E+01 0.205E+00 0.796E+00 -.481E-04 -.506E-05 -.109E-04
0.825E+01 0.159E+02 -.868E+02 -.853E+01 -.159E+02 0.920E+02 0.319E+00 0.240E-01 -.526E+01 -.121E-04 0.420E-05 -.666E-04
0.301E+02 0.823E+02 -.334E+01 -.317E+02 -.871E+02 0.192E+01 0.166E+01 0.480E+01 0.142E+01 0.532E-05 0.624E-04 0.126E-04
0.304E+02 0.772E+02 -.103E+03 -.291E+02 -.748E+02 0.100E+03 -.151E+01 -.237E+01 0.215E+01 -.144E-03 0.213E-04 -.177E-04
0.153E+03 -.664E+02 0.197E+03 -.157E+03 0.691E+02 -.202E+03 0.354E+01 -.273E+01 0.439E+01 0.800E-04 -.146E-04 0.164E-03
0.224E+03 -.867E+02 -.712E+02 -.229E+03 0.899E+02 0.715E+02 0.525E+01 -.324E+01 -.381E+00 0.157E-03 -.256E-04 -.132E-03
-.653E+00 0.123E+03 0.217E+03 -.210E+01 -.127E+03 -.221E+03 0.267E+01 0.388E+01 0.455E+01 -.289E-04 -.304E-05 0.278E-04
-.204E+03 0.118E+03 -.622E+01 0.210E+03 -.120E+03 0.525E+01 -.627E+01 0.127E+01 0.104E+01 0.283E-04 0.702E-04 -.453E-04
-.716E+01 -.178E+03 -.170E+02 0.657E+01 0.175E+03 0.170E+02 0.608E+00 0.305E+01 0.135E-01 0.114E-05 -.181E-03 -.847E-05
-.976E+02 -.127E+03 -.841E+02 0.963E+02 0.125E+03 0.826E+02 0.139E+01 0.213E+01 0.159E+01 0.322E-04 0.278E-05 -.541E-04
-.170E+02 -.321E+02 -.727E+02 0.171E+02 0.338E+02 0.737E+02 -.815E-01 -.180E+01 -.998E+00 -.268E-04 0.812E-04 0.959E-05
-.733E+00 -.317E+02 -.479E+02 0.225E+01 0.338E+02 0.482E+02 -.158E+01 -.215E+01 -.350E+00 0.596E-04 -.556E-04 0.627E-05
0.685E+02 0.137E+03 0.145E+03 -.528E+02 -.167E+03 -.148E+03 -.156E+02 0.293E+02 0.337E+01 0.187E-03 0.978E-04 0.450E-03
0.124E+03 0.112E+03 -.204E+03 -.116E+03 -.138E+03 0.223E+03 -.803E+01 0.263E+02 -.194E+02 0.402E-03 -.713E-05 -.351E-03
-.163E+03 -.128E+03 0.169E+03 0.180E+03 0.157E+03 -.174E+03 -.170E+02 -.288E+02 0.531E+01 -.567E-04 0.100E-03 0.962E-04
-.787E+01 0.207E+03 -.170E+03 -.140E+02 -.226E+03 0.188E+03 0.219E+02 0.186E+02 -.187E+02 0.267E-04 0.626E-04 0.663E-05
-----------------------------------------------------------------------------------------------
-.107E+02 -.319E+02 0.925E+01 -.728E-13 -.114E-12 -.114E-12 0.108E+02 0.319E+02 -.923E+01 0.463E-03 0.251E-03 -.319E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.74043 6.94610 8.90635 0.170316 -0.026355 0.077624
14.20983 6.87382 9.83603 -0.080871 0.011299 -0.134571
14.52228 6.73774 8.24821 -0.104776 0.021990 0.064911
3.03780 7.75170 5.51552 -0.000858 0.001501 0.001811
4.16600 9.14495 5.51694 0.008248 -0.001265 0.000510
4.43042 7.78101 4.39641 0.000992 -0.002053 0.000868
2.23080 8.21945 9.86266 0.011850 -0.000952 -0.009116
3.01867 9.55069 8.97000 0.003301 -0.018144 -0.000895
2.15086 8.25824 8.07836 0.012199 -0.001546 0.013738
8.40646 6.44649 4.42295 0.007155 0.003256 0.037001
8.39119 5.09514 5.59413 0.010248 0.015594 0.017685
6.93730 6.12992 5.39717 0.031025 0.010863 0.012317
10.71712 4.16805 8.59312 0.005264 -0.008917 0.029536
10.69823 5.23618 7.16706 0.013647 0.001138 -0.166561
11.23930 5.87734 8.73461 -0.167468 0.009652 0.039538
4.95643 10.33484 7.56775 0.000462 -0.013261 0.001169
6.11392 9.99357 8.86594 0.007439 0.010622 0.001878
6.60976 9.82942 7.16356 0.001457 0.008072 0.002061
8.83874 9.31113 8.38441 -0.055822 0.020473 -0.060617
9.02589 8.36047 9.87394 0.000680 -0.008834 -0.000176
10.27906 8.30298 8.62051 0.024750 0.012621 -0.009213
6.51710 6.66795 9.62272 0.044256 -0.006726 -0.028278
6.22701 5.65574 8.21059 0.065460 0.019173 0.002205
6.57405 6.65933 8.51899 -0.206404 0.031385 0.038508
4.09557 8.04805 5.41056 0.028402 -0.021752 0.043296
2.79510 8.46851 8.95097 0.050819 -0.020934 -0.017217
8.04188 6.12711 5.41179 -0.085700 -0.082763 -0.094973
10.51677 5.19310 8.24990 -0.076972 -0.019266 0.072045
5.78027 9.66919 7.86860 0.019767 -0.029098 -0.001773
9.19210 8.35301 8.78545 0.110068 0.126465 0.090117
8.36982 6.86818 8.02696 0.012376 -0.114726 -0.014216
5.27605 7.86001 7.89984 -0.064891 -0.017386 -0.021845
4.90930 7.35731 6.35239 0.037337 -0.000843 0.054758
3.97726 7.67619 8.92996 0.087287 -0.017361 -0.035106
8.54122 7.03731 6.38500 0.069798 0.120248 0.014068
9.15115 5.49469 8.55931 0.009162 -0.012170 -0.021084
-----------------------------------------------------------------------------------
total drift: 0.013485 -0.000754 0.018687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.1513294654 eV
energy without entropy= -192.1885306400 energy(sigma->0) = -192.16372986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %