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 2024.09.13 12:05:58
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 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 0.661 0.846 0.829-
2 0.654 0.027 0.078-
3 0.436 0.577 0.514-
4 0.211 0.528 0.510-
5 0.871 0.813 0.164-
6 0.102 0.200 0.398-
7 0.896 0.653 0.309-
8 0.650 0.871 0.613-
9 0.699 0.088 0.251-
10 0.970 0.519 0.055-
11 0.965 0.599 0.387-
12 0.853 0.508 0.547-
13 0.883 0.535 0.512-
14 0.407 0.247 0.929-
15 0.689 0.797 0.175-
16 0.508 0.405 0.756-
17 0.962 0.544 0.934-
18 0.775 0.259 0.939-
19 0.102 0.726 0.626-
20 0.475 0.994 0.418-
21 0.286 0.811 0.843-
22 0.632 0.265 0.264-
23 0.558 0.250 0.302-
24 0.305 0.887 0.460- 31 0.95
25 0.941 0.658 0.634-
26 0.723 0.211 0.464-
27 0.965 0.321 0.308-
28 0.460 0.339 0.656-
29 0.878 0.252 0.019-
30 0.522 0.731 0.673-
31 0.263 0.859 0.447- 24 0.95
32 0.128 0.212 0.181-
33 0.690 0.395 0.550-
34 0.872 0.396 0.202-
35 0.587 0.145 0.171-
36 0.791 0.147 0.950-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple 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)
0.660999330 0.846394860 0.828611010
0.653784580 0.027145750 0.077736140
0.435590750 0.576647700 0.513880140
0.210903310 0.527741360 0.510337280
0.871047660 0.812897510 0.163553630
0.101519990 0.199895150 0.398117910
0.896121320 0.652939640 0.309197760
0.650328630 0.871303180 0.613275560
0.698979350 0.087948860 0.250669320
0.969728310 0.519453330 0.054577920
0.965374510 0.598918600 0.386943170
0.852628960 0.507810710 0.546918180
0.883055360 0.535442500 0.511697380
0.406526210 0.247076830 0.928846140
0.689249350 0.797461470 0.175059210
0.507989340 0.405226480 0.755789900
0.961791600 0.544252380 0.934275360
0.774989970 0.258649160 0.938522540
0.101748230 0.725932870 0.625839750
0.475044210 0.994424440 0.418045460
0.286029880 0.811458080 0.843327150
0.632411020 0.264588020 0.264009550
0.558139340 0.249974640 0.302496780
0.304751240 0.886961460 0.460417680
0.940917590 0.658001080 0.634311710
0.722993480 0.210785730 0.464177470
0.965290140 0.320644400 0.307809400
0.459577080 0.338772820 0.655515870
0.878254930 0.252179280 0.019144380
0.522397690 0.730730120 0.672600430
0.263221630 0.858741570 0.447416120
0.128461500 0.212444270 0.180932830
0.689501710 0.394633700 0.549782070
0.871991480 0.395542800 0.201513990
0.587198110 0.144901910 0.171155900
0.791291450 0.146679370 0.949817870
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.66099933 0.84639486 0.82861101
0.65378458 0.02714575 0.07773614
0.43559075 0.57664770 0.51388014
0.21090331 0.52774136 0.51033728
0.87104766 0.81289751 0.16355363
0.10151999 0.19989515 0.39811791
0.89612132 0.65293964 0.30919776
0.65032863 0.87130318 0.61327556
0.69897935 0.08794886 0.25066932
0.96972831 0.51945333 0.05457792
0.96537451 0.59891860 0.38694317
0.85262896 0.50781071 0.54691818
0.88305536 0.53544250 0.51169738
0.40652621 0.24707683 0.92884614
0.68924935 0.79746147 0.17505921
0.50798934 0.40522648 0.75578990
0.96179160 0.54425238 0.93427536
0.77498997 0.25864916 0.93852254
0.10174823 0.72593287 0.62583975
0.47504421 0.99442444 0.41804546
0.28602988 0.81145808 0.84332715
0.63241102 0.26458802 0.26400955
0.55813934 0.24997464 0.30249678
0.30475124 0.88696146 0.46041768
0.94091759 0.65800108 0.63431171
0.72299348 0.21078573 0.46417747
0.96529014 0.32064440 0.30780940
0.45957708 0.33877282 0.65551587
0.87825493 0.25217928 0.01914438
0.52239769 0.73073012 0.67260043
0.26322163 0.85874157 0.44741612
0.12846150 0.21244427 0.18093283
0.68950171 0.39463370 0.54978207
0.87199148 0.39554280 0.20151399
0.58719811 0.14490191 0.17115590
0.79129145 0.14667937 0.94981787
position of ions in cartesian coordinates (Angst):
13.21998660 12.69592290 12.42916515
13.07569160 0.40718625 1.16604210
8.71181500 8.64971550 7.70820210
4.21806620 7.91612040 7.65505920
17.42095320 12.19346265 2.45330445
2.03039980 2.99842725 5.97176865
17.92242640 9.79409460 4.63796640
13.00657260 13.06954770 9.19913340
13.97958700 1.31923290 3.76003980
19.39456620 7.79179995 0.81866880
19.30749020 8.98377900 5.80414755
17.05257920 7.61716065 8.20377270
17.66110720 8.03163750 7.67546070
8.13052420 3.70615245 13.93269210
13.78498700 11.96192205 2.62588815
10.15978680 6.07839720 11.33684850
19.23583200 8.16378570 14.01413040
15.49979940 3.87973740 14.07783810
2.03496460 10.88899305 9.38759625
9.50088420 14.91636660 6.27068190
5.72059760 12.17187120 12.64990725
12.64822040 3.96882030 3.96014325
11.16278680 3.74961960 4.53745170
6.09502480 13.30442190 6.90626520
18.81835180 9.87001620 9.51467565
14.45986960 3.16178595 6.96266205
19.30580280 4.80966600 4.61714100
9.19154160 5.08159230 9.83273805
17.56509860 3.78268920 0.28716570
10.44795380 10.96095180 10.08900645
5.26443260 12.88112355 6.71124180
2.56923000 3.18666405 2.71399245
13.79003420 5.91950550 8.24673105
17.43982960 5.93314200 3.02270985
11.74396220 2.17352865 2.56733850
15.82582900 2.20019055 14.24726805
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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 1277136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4077. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. 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 2539
Maximum index for augmentation-charges 2265 (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 : 2776
total energy-change (2. order) : 0.5719482E+03 (-0.1832108E+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 = -223.33695236
-Hartree energ DENC = -2616.13555712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.75765234
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00889916
eigenvalues EBANDS = -350.50440037
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.94824426 eV
energy without entropy = 571.93934509 energy(sigma->0) = 571.94527787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.4018383E+03 (-0.3787892E+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 = -223.33695236
-Hartree energ DENC = -2616.13555712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.75765234
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00894938
eigenvalues EBANDS = -752.32486960
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 170.10992648 eV
energy without entropy = 170.11887586 energy(sigma->0) = 170.11290961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.2014885E+03 (-0.1825528E+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 = -223.33695236
-Hartree energ DENC = -2616.13555712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.75765234
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.07042559
eigenvalues EBANDS = -953.75190241
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.37858254 eV
energy without entropy = -31.30815695 energy(sigma->0) = -31.35510734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.2332406E+02 (-0.2177107E+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 = -223.33695236
-Hartree energ DENC = -2616.13555712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.75765234
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.17073129
eigenvalues EBANDS = -976.97565180
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.70263763 eV
energy without entropy = -54.53190634 energy(sigma->0) = -54.64572720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.6983080E+00 (-0.6858756E+00)
number of electron 87.0000055 magnetization 34.1252880
augmentation part 3.3254930 magnetization 11.7770378
Broyden mixing:
rms(total) = 0.72534E+01 rms(broyden)= 0.72519E+01
rms(prec ) = 0.77243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2616.13555712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.75765234
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.16865441
eigenvalues EBANDS = -977.67603664
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.40094558 eV
energy without entropy = -55.23229118 energy(sigma->0) = -55.34472745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.5885343E+02 (-0.2917225E+02)
number of electron 86.9999996 magnetization 33.4396908
augmentation part -0.2423918 magnetization 10.8608717
Broyden mixing:
rms(total) = 0.82559E+01 rms(broyden)= 0.82516E+01
rms(prec ) = 0.98281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2846.35690678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.12025533
PAW double counting = 6312.18377363 -6291.27317622
entropy T*S EENTRO = 0.08251806
eigenvalues EBANDS = -861.10212596
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.25437249 eV
energy without entropy = -114.33689055 energy(sigma->0) = -114.28187851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.9522883E+02 (-0.9539971E+01)
number of electron 87.0000018 magnetization 32.6564213
augmentation part 2.6472645 magnetization 12.1208827
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42601E+01
rms(prec ) = 0.51139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
0.6050 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2696.46281442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.85212719
PAW double counting = 5496.24716811 -5474.52754643
entropy T*S EENTRO = -0.03395015
eigenvalues EBANDS = -903.19182054
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.02554678 eV
energy without entropy = -18.99159663 energy(sigma->0) = -19.01423007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.2863060E+02 (-0.6605998E+01)
number of electron 87.0000052 magnetization 32.1657360
augmentation part 2.8462002 magnetization 11.7557485
Broyden mixing:
rms(total) = 0.31699E+01 rms(broyden)= 0.31674E+01
rms(prec ) = 0.37450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
0.6143 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2717.96241107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.38748681
PAW double counting = 5085.01095887 -5064.05038895
entropy T*S EENTRO = -0.17658738
eigenvalues EBANDS = -849.69529218
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.60505555 eV
energy without entropy = 9.78164293 energy(sigma->0) = 9.66391801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.3367120E+00 (-0.1746686E+01)
number of electron 87.0000016 magnetization 32.1333854
augmentation part 1.8009749 magnetization 4.1961107
Broyden mixing:
rms(total) = 0.32366E+01 rms(broyden)= 0.32333E+01
rms(prec ) = 0.37344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
0.5701 0.3031 0.3031 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.43742645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.27393216
PAW double counting = 4904.41135794 -4883.54834728
entropy T*S EENTRO = -0.01601096
eigenvalues EBANDS = -826.50645134
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.26834352 eV
energy without entropy = 9.28435448 energy(sigma->0) = 9.27368051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1543653E+00 (-0.3692052E+00)
number of electron 86.9999990 magnetization 32.1336404
augmentation part 1.7280870 magnetization 2.8871578
Broyden mixing:
rms(total) = 0.28452E+01 rms(broyden)= 0.28437E+01
rms(prec ) = 0.32408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2573
0.5721 0.3039 0.3039 0.0953 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2741.81504155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.57368103
PAW double counting = 4862.32524283 -4841.41707927
entropy T*S EENTRO = -0.08717526
eigenvalues EBANDS = -822.55693897
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.11397826 eV
energy without entropy = 9.20115351 energy(sigma->0) = 9.14303667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.2019547E+00 (-0.1100292E-01)
number of electron 86.9999992 magnetization 32.1389319
augmentation part 1.7313782 magnetization 2.7866362
Broyden mixing:
rms(total) = 0.28198E+01 rms(broyden)= 0.28198E+01
rms(prec ) = 0.32092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2270
0.5742 0.3004 0.3004 0.0776 0.0547 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2741.82805918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.29053256
PAW double counting = 4861.02684533 -4840.11648587
entropy T*S EENTRO = -0.08944885
eigenvalues EBANDS = -822.46264988
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.91202357 eV
energy without entropy = 9.00147242 energy(sigma->0) = 8.94183985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3410091E-01 (-0.9574338E-03)
number of electron 86.9999992 magnetization 32.1540042
augmentation part 1.7274305 magnetization 2.7608711
Broyden mixing:
rms(total) = 0.28380E+01 rms(broyden)= 0.28380E+01
rms(prec ) = 0.32290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
0.5744 0.3035 0.3035 0.1119 0.1119 0.1133 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2741.79958156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.29453887
PAW double counting = 4860.63035239 -4839.71715713
entropy T*S EENTRO = -0.07601575
eigenvalues EBANDS = -822.54550361
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.87792266 eV
energy without entropy = 8.95393841 energy(sigma->0) = 8.90326124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.6687184E+00 (-0.2127907E+00)
number of electron 86.9999984 magnetization 32.1771549
augmentation part 1.7035691 magnetization 2.1240137
Broyden mixing:
rms(total) = 0.32064E+01 rms(broyden)= 0.32052E+01
rms(prec ) = 0.36715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.5729 0.3066 0.3066 0.1499 0.1499 0.1275 0.0418 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2741.56237519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.20294660
PAW double counting = 4861.49507858 -4840.57909432
entropy T*S EENTRO = 0.01083114
eigenvalues EBANDS = -823.44947198
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.20920428 eV
energy without entropy = 8.19837314 energy(sigma->0) = 8.20559390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.2705904E+00 (-0.7670397E-01)
number of electron 86.9999992 magnetization 32.1904709
augmentation part 1.7938395 magnetization 2.5917766
Broyden mixing:
rms(total) = 0.28952E+01 rms(broyden)= 0.28946E+01
rms(prec ) = 0.32827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2265
0.5749 0.3033 0.3033 0.2211 0.2211 0.1722 0.1542 0.0442 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2741.19842308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.85613130
PAW double counting = 4865.14095808 -4844.23177680
entropy T*S EENTRO = -0.02399974
eigenvalues EBANDS = -823.69556531
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.93861390 eV
energy without entropy = 7.96261364 energy(sigma->0) = 7.94661382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.6673646E+00 (-0.1064497E+00)
number of electron 87.0000005 magnetization 32.1887279
augmentation part 1.8848966 magnetization 2.9308617
Broyden mixing:
rms(total) = 0.28003E+01 rms(broyden)= 0.27993E+01
rms(prec ) = 0.31861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2167
0.5743 0.3015 0.3015 0.2118 0.2118 0.1589 0.1589 0.1597 0.0443 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.18601308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.25797268
PAW double counting = 4856.56696649 -4835.63539790
entropy T*S EENTRO = -0.05267178
eigenvalues EBANDS = -825.77089655
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.27124931 eV
energy without entropy = 7.32392109 energy(sigma->0) = 7.28880657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.7546224E-01 (-0.5176429E-02)
number of electron 87.0000005 magnetization 32.1971501
augmentation part 1.8819625 magnetization 2.8698477
Broyden mixing:
rms(total) = 0.28131E+01 rms(broyden)= 0.28131E+01
rms(prec ) = 0.31990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
0.5732 0.3009 0.3009 0.2323 0.2323 0.1974 0.1974 0.1616 0.0442 0.0442
0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.21488432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.32995089
PAW double counting = 4856.98545106 -4836.05409072
entropy T*S EENTRO = -0.04946363
eigenvalues EBANDS = -825.74154118
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.34671155 eV
energy without entropy = 7.39617518 energy(sigma->0) = 7.36319943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1207313E+00 (-0.5938855E-02)
number of electron 87.0000004 magnetization 32.1918227
augmentation part 1.9499364 magnetization 3.4931003
Broyden mixing:
rms(total) = 0.27535E+01 rms(broyden)= 0.27534E+01
rms(prec ) = 0.31548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
0.5788 0.2515 0.2515 0.2787 0.2787 0.3032 0.3032 0.1509 0.1109 0.1109
0.0442 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2738.66151497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.29742225
PAW double counting = 4858.54609244 -4837.61451420
entropy T*S EENTRO = -0.05993161
eigenvalues EBANDS = -826.37286307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.22598029 eV
energy without entropy = 7.28591190 energy(sigma->0) = 7.24595749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1115723E+00 (-0.3911653E-01)
number of electron 87.0000009 magnetization 32.1889495
augmentation part 1.8451767 magnetization 2.1694561
Broyden mixing:
rms(total) = 0.29131E+01 rms(broyden)= 0.29126E+01
rms(prec ) = 0.32934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
0.5787 0.2528 0.2528 0.2794 0.2794 0.3032 0.3032 0.1508 0.1115 0.1115
0.0442 0.0442 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.09475425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.23986391
PAW double counting = 4860.37615593 -4839.44757389
entropy T*S EENTRO = -0.04531117
eigenvalues EBANDS = -826.00526197
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.11440801 eV
energy without entropy = 7.15971918 energy(sigma->0) = 7.12951173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) : 0.3122650E+00 (-0.2060892E-02)
number of electron 87.0000010 magnetization 32.1940311
augmentation part 1.8381280 magnetization 2.0836426
Broyden mixing:
rms(total) = 0.29389E+01 rms(broyden)= 0.29389E+01
rms(prec ) = 0.33195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2076
0.5786 0.3036 0.3036 0.2856 0.2856 0.2469 0.2469 0.1501 0.1235 0.1235
0.1132 0.0442 0.0442 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.08884989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.53107475
PAW double counting = 4860.54329099 -4839.61437560
entropy T*S EENTRO = -0.03909144
eigenvalues EBANDS = -825.99666525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.42667302 eV
energy without entropy = 7.46576445 energy(sigma->0) = 7.43970350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.9703321E-01 (-0.3635821E-02)
number of electron 87.0000010 magnetization 32.2088277
augmentation part 1.8678355 magnetization 2.4969069
Broyden mixing:
rms(total) = 0.28698E+01 rms(broyden)= 0.28697E+01
rms(prec ) = 0.32530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
0.5813 0.3361 0.3361 0.3402 0.3402 0.2438 0.3048 0.3048 0.1860 0.1860
0.1354 0.1354 0.0902 0.0442 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2738.93714310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.50860957
PAW double counting = 4859.65736795 -4838.72889717
entropy T*S EENTRO = -0.06532786
eigenvalues EBANDS = -826.19625903
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.32963981 eV
energy without entropy = 7.39496767 energy(sigma->0) = 7.35141576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.7244944E+00 (-0.3203104E-01)
number of electron 87.0000007 magnetization 32.2034460
augmentation part 1.8815117 magnetization 2.7287628
Broyden mixing:
rms(total) = 0.29033E+01 rms(broyden)= 0.29030E+01
rms(prec ) = 0.32977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
0.5801 0.3416 0.3416 0.3223 0.3223 0.2618 0.2618 0.3140 0.3140 0.1925
0.1925 0.1420 0.1420 0.0863 0.0442 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.26294940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.21023414
PAW double counting = 4862.21391969 -4841.30035891
entropy T*S EENTRO = -0.01734532
eigenvalues EBANDS = -826.32964421
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.60514544 eV
energy without entropy = 6.62249077 energy(sigma->0) = 6.61092722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1538349E+00 (-0.9415759E-02)
number of electron 87.0000009 magnetization 32.2032363
augmentation part 1.8611705 magnetization 2.5217934
Broyden mixing:
rms(total) = 0.29618E+01 rms(broyden)= 0.29617E+01
rms(prec ) = 0.33571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
0.5804 0.3522 0.3522 0.3523 0.3523 0.2685 0.2685 0.3129 0.3129 0.1977
0.1977 0.1410 0.1410 0.0881 0.0442 0.0442 0.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.73282443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15122105
PAW double counting = 4860.19316487 -4839.27961747
entropy T*S EENTRO = 0.00451226
eigenvalues EBANDS = -825.97643523
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.45131050 eV
energy without entropy = 6.44679824 energy(sigma->0) = 6.44980641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) : 0.5516157E-01 (-0.3578347E-03)
number of electron 87.0000009 magnetization 32.2065664
augmentation part 1.8602753 magnetization 2.5271284
Broyden mixing:
rms(total) = 0.29617E+01 rms(broyden)= 0.29617E+01
rms(prec ) = 0.33571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2288
0.5806 0.3429 0.3429 0.3501 0.3501 0.2645 0.2645 0.3127 0.3127 0.1992
0.1992 0.1404 0.1404 0.0442 0.0442 0.0928 0.0760 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.73880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.21134773
PAW double counting = 4860.22742591 -4839.31399131
entropy T*S EENTRO = 0.00463988
eigenvalues EBANDS = -825.97543208
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.50647207 eV
energy without entropy = 6.50183219 energy(sigma->0) = 6.50492544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.4756958E-01 (-0.1130371E-03)
number of electron 87.0000008 magnetization 32.2081608
augmentation part 1.8606126 magnetization 2.5474623
Broyden mixing:
rms(total) = 0.29585E+01 rms(broyden)= 0.29585E+01
rms(prec ) = 0.33544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2449
0.5824 0.3677 0.3677 0.2774 0.2774 0.3444 0.3444 0.3090 0.3090 0.2135
0.2135 0.2191 0.2191 0.1549 0.1406 0.1406 0.0442 0.0442 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.75956696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.19397335
PAW double counting = 4860.34413597 -4839.43289159
entropy T*S EENTRO = 0.00520100
eigenvalues EBANDS = -825.98323873
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.45890248 eV
energy without entropy = 6.45370148 energy(sigma->0) = 6.45716882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.7363511E-01 (-0.1461864E-03)
number of electron 87.0000008 magnetization 32.2118475
augmentation part 1.8572225 magnetization 2.5327652
Broyden mixing:
rms(total) = 0.29642E+01 rms(broyden)= 0.29642E+01
rms(prec ) = 0.33606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
0.5821 0.3810 0.3810 0.2830 0.2830 0.3372 0.3372 0.2691 0.2691 0.3094
0.3094 0.2135 0.2135 0.1434 0.1434 0.1376 0.1376 0.0442 0.0442 0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -223.33695236
-Hartree energ DENC = -2739.84562017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16451960
PAW double counting = 4861.05855940 -4840.15091748
entropy T*S EENTRO = 0.00476615
eigenvalues EBANDS = -825.93732958
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.38526738 eV
energy without entropy = 6.38050123 energy(sigma->0) = 6.38367866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------