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 2024.09.06 12:35:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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
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
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 = 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 = 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 = 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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.325 0.495 0.547- 14 1.68 11 1.74 3 1.83 4 1.90
2 0.504 0.514 0.509- 13 1.67 4 1.88 15 1.90 3 2.07
3 0.417 0.440 0.651- 17 1.05 16 1.08 1 1.83 2 2.07
4 0.401 0.536 0.402- 19 1.05 18 1.09 2 1.88 1 1.90
5 0.496 0.744 0.666- 21 1.09 22 1.10 20 1.11 13 1.36
6 0.223 0.644 0.706- 24 1.09 25 1.12 23 1.12 14 1.42
7 0.565 0.208 0.395- 26 1.10 28 1.11 27 1.14 12 1.34
8 0.597 0.236 0.630- 31 1.12 30 1.13 29 1.15 12 1.38
9 0.220 0.264 0.583- 34 1.08 33 1.09 32 1.11 11 1.46
10 0.191 0.399 0.378- 37 1.08 35 1.09 36 1.09 11 1.48
11 0.247 0.376 0.499- 9 1.46 10 1.48 1 1.74
12 0.563 0.278 0.509- 39 0.86 7 1.34 8 1.38
13 0.538 0.651 0.590- 5 1.36 2 1.67
14 0.282 0.643 0.594- 6 1.42 1 1.68
15 0.626 0.491 0.467- 2 1.90
16 0.422 0.483 0.751- 3 1.08
17 0.419 0.336 0.673- 3 1.05
18 0.413 0.637 0.364- 4 1.09
19 0.405 0.472 0.319- 4 1.05
20 0.439 0.785 0.607- 5 1.11
21 0.546 0.822 0.683- 5 1.09
22 0.478 0.697 0.761- 5 1.10
23 0.258 0.609 0.799- 6 1.12
24 0.204 0.749 0.713- 6 1.09
25 0.163 0.580 0.685- 6 1.12
26 0.630 0.171 0.364- 7 1.10
27 0.524 0.253 0.310- 7 1.14
28 0.525 0.125 0.437- 7 1.11
29 0.566 0.291 0.721- 8 1.15
30 0.668 0.204 0.641- 8 1.13
31 0.552 0.146 0.631- 8 1.12
32 0.264 0.259 0.671- 9 1.11
33 0.225 0.173 0.523- 9 1.09
34 0.152 0.280 0.615- 9 1.08
35 0.196 0.310 0.315- 10 1.09
36 0.218 0.486 0.325- 10 1.09
37 0.124 0.418 0.409- 10 1.08
38 0.622 0.615 0.397-
39 0.614 0.315 0.512- 12 0.86
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 .
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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.324785130 0.495087530 0.546786100
0.503944250 0.514409610 0.508695130
0.417458680 0.439514640 0.651463920
0.401457150 0.536458520 0.401926710
0.495761910 0.744329590 0.665797920
0.223170150 0.643535950 0.705546480
0.564534980 0.207802620 0.394932780
0.596684620 0.235816600 0.630464980
0.219691910 0.263688530 0.582564440
0.191444970 0.398860990 0.378028650
0.246685330 0.375832300 0.498688790
0.562825020 0.278037310 0.509303610
0.537777040 0.650647060 0.590200270
0.281696860 0.642558500 0.594245360
0.626348200 0.491055850 0.467349380
0.422056130 0.482934290 0.750550990
0.419009590 0.336444540 0.673041040
0.413099090 0.637002150 0.363949790
0.404976030 0.472070580 0.319024770
0.438670390 0.785230000 0.607309860
0.545718880 0.822153010 0.682661480
0.477524260 0.696601080 0.761382240
0.257977560 0.608855680 0.798931900
0.203951570 0.748772850 0.713378550
0.163456420 0.580349000 0.684503290
0.630361230 0.170868650 0.363750050
0.523540340 0.253012250 0.310418970
0.524599870 0.124743840 0.437453930
0.566023690 0.291149950 0.720629490
0.668397080 0.204143470 0.641345000
0.552005120 0.145823170 0.631316790
0.264131010 0.259491960 0.671027950
0.224861600 0.173028440 0.523289690
0.151989170 0.280398470 0.614993970
0.195561160 0.310137610 0.314770480
0.217506780 0.486144810 0.325067180
0.123691530 0.418323190 0.409002080
0.622454030 0.615066260 0.397336850
0.614409390 0.315398550 0.512207400
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
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 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 10 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 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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
non-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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.32478513 0.49508753 0.54678610
0.50394425 0.51440961 0.50869513
0.41745868 0.43951464 0.65146392
0.40145715 0.53645852 0.40192671
0.49576191 0.74432959 0.66579792
0.22317015 0.64353595 0.70554648
0.56453498 0.20780262 0.39493278
0.59668462 0.23581660 0.63046498
0.21969191 0.26368853 0.58256444
0.19144497 0.39886099 0.37802865
0.24668533 0.37583230 0.49868879
0.56282502 0.27803731 0.50930361
0.53777704 0.65064706 0.59020027
0.28169686 0.64255850 0.59424536
0.62634820 0.49105585 0.46734938
0.42205613 0.48293429 0.75055099
0.41900959 0.33644454 0.67304104
0.41309909 0.63700215 0.36394979
0.40497603 0.47207058 0.31902477
0.43867039 0.78523000 0.60730986
0.54571888 0.82215301 0.68266148
0.47752426 0.69660108 0.76138224
0.25797756 0.60885568 0.79893190
0.20395157 0.74877285 0.71337855
0.16345642 0.58034900 0.68450329
0.63036123 0.17086865 0.36375005
0.52354034 0.25301225 0.31041897
0.52459987 0.12474384 0.43745393
0.56602369 0.29114995 0.72062949
0.66839708 0.20414347 0.64134500
0.55200512 0.14582317 0.63131679
0.26413101 0.25949196 0.67102795
0.22486160 0.17302844 0.52328969
0.15198917 0.28039847 0.61499397
0.19556116 0.31013761 0.31477048
0.21750678 0.48614481 0.32506718
0.12369153 0.41832319 0.40900208
0.62245403 0.61506626 0.39733685
0.61440939 0.31539855 0.51220740
position of ions in cartesian coordinates (Angst):
4.87177695 4.95087530 5.46786100
7.55916375 5.14409610 5.08695130
6.26188020 4.39514640 6.51463920
6.02185725 5.36458520 4.01926710
7.43642865 7.44329590 6.65797920
3.34755225 6.43535950 7.05546480
8.46802470 2.07802620 3.94932780
8.95026930 2.35816600 6.30464980
3.29537865 2.63688530 5.82564440
2.87167455 3.98860990 3.78028650
3.70027995 3.75832300 4.98688790
8.44237530 2.78037310 5.09303610
8.06665560 6.50647060 5.90200270
4.22545290 6.42558500 5.94245360
9.39522300 4.91055850 4.67349380
6.33084195 4.82934290 7.50550990
6.28514385 3.36444540 6.73041040
6.19648635 6.37002150 3.63949790
6.07464045 4.72070580 3.19024770
6.58005585 7.85230000 6.07309860
8.18578320 8.22153010 6.82661480
7.16286390 6.96601080 7.61382240
3.86966340 6.08855680 7.98931900
3.05927355 7.48772850 7.13378550
2.45184630 5.80349000 6.84503290
9.45541845 1.70868650 3.63750050
7.85310510 2.53012250 3.10418970
7.86899805 1.24743840 4.37453930
8.49035535 2.91149950 7.20629490
10.02595620 2.04143470 6.41345000
8.28007680 1.45823170 6.31316790
3.96196515 2.59491960 6.71027950
3.37292400 1.73028440 5.23289690
2.27983755 2.80398470 6.14993970
2.93341740 3.10137610 3.14770480
3.26260170 4.86144810 3.25067180
1.85537295 4.18323190 4.09002080
9.33681045 6.15066260 3.97336850
9.21614085 3.15398550 5.12207400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 202617. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4279. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2427
Maximum index for augmentation-charges 1453 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.6308696E+03 (-0.2821516E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6509.58335177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93697316
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.00512374
eigenvalues EBANDS = -573.50651966
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.86956325 eV
energy without entropy = 630.87468699 energy(sigma->0) = 630.87127117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.6917105E+03 (-0.6644856E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6509.58335177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93697316
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00133478
eigenvalues EBANDS = -1265.22352338
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.84098195 eV
energy without entropy = -60.84231674 energy(sigma->0) = -60.84142688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1596040E+03 (-0.1583876E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6509.58335177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93697316
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01232048
eigenvalues EBANDS = -1424.83849148
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.44496435 eV
energy without entropy = -220.45728483 energy(sigma->0) = -220.44907118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.7869235E+01 (-0.7826457E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6509.58335177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93697316
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01176831
eigenvalues EBANDS = -1432.70717470
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.31419974 eV
energy without entropy = -228.32596805 energy(sigma->0) = -228.31812251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) :-0.2291907E+00 (-0.2290469E+00)
number of electron 92.0000014 magnetization
augmentation part 4.0735474 magnetization
Broyden mixing:
rms(total) = 0.27797E+01 rms(broyden)= 0.27778E+01
rms(prec ) = 0.32284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6509.58335177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93697316
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01174888
eigenvalues EBANDS = -1432.93634593
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.54339040 eV
energy without entropy = -228.55513928 energy(sigma->0) = -228.54730669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) : 0.2146792E+02 (-0.5137942E+01)
number of electron 92.0000007 magnetization
augmentation part 3.3577552 magnetization
Broyden mixing:
rms(total) = 0.14037E+01 rms(broyden)= 0.14033E+01
rms(prec ) = 0.15476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
1.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6714.47768229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.91420255
PAW double counting = 4317.65926861 -4297.21389810
entropy T*S EENTRO = 0.02535963
eigenvalues EBANDS = -1215.37003800
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.07547252 eV
energy without entropy = -207.10083215 energy(sigma->0) = -207.08392573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.2747946E+01 (-0.8102038E+00)
number of electron 92.0000010 magnetization
augmentation part 3.3283875 magnetization
Broyden mixing:
rms(total) = 0.73235E+00 rms(broyden)= 0.73216E+00
rms(prec ) = 0.81084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
0.9866 1.5838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6797.97041842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.62816112
PAW double counting = 6111.99245209 -6091.86696104
entropy T*S EENTRO = 0.01160000
eigenvalues EBANDS = -1133.50967544
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.32752661 eV
energy without entropy = -204.33912661 energy(sigma->0) = -204.33139328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.8817351E+00 (-0.1222800E+00)
number of electron 92.0000007 magnetization
augmentation part 3.2780346 magnetization
Broyden mixing:
rms(total) = 0.34616E+00 rms(broyden)= 0.34608E+00
rms(prec ) = 0.39386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.2333 1.3068 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6842.48930551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.26486186
PAW double counting = 7081.19539428 -7061.22510162
entropy T*S EENTRO = 0.01202985
eigenvalues EBANDS = -1090.59098544
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.44579151 eV
energy without entropy = -203.45782136 energy(sigma->0) = -203.44980146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.3070886E+00 (-0.4602011E-01)
number of electron 92.0000008 magnetization
augmentation part 3.2929342 magnetization
Broyden mixing:
rms(total) = 0.86340E-01 rms(broyden)= 0.86298E-01
rms(prec ) = 0.13259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.2370 0.8180 1.2235 1.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6875.79388034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.07648400
PAW double counting = 7765.58536380 -7745.61181525
entropy T*S EENTRO = 0.01291946
eigenvalues EBANDS = -1058.79508961
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.13870286 eV
energy without entropy = -203.15162232 energy(sigma->0) = -203.14300935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.3809258E-01 (-0.1149518E-01)
number of electron 92.0000008 magnetization
augmentation part 3.2896233 magnetization
Broyden mixing:
rms(total) = 0.51146E-01 rms(broyden)= 0.51105E-01
rms(prec ) = 0.89043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.2401 1.5422 0.8160 1.0321 1.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6888.12045996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.42285054
PAW double counting = 7774.38612837 -7754.40491305
entropy T*S EENTRO = 0.01236101
eigenvalues EBANDS = -1046.78389226
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10061028 eV
energy without entropy = -203.11297129 energy(sigma->0) = -203.10473061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1376430E-01 (-0.2755907E-02)
number of electron 92.0000008 magnetization
augmentation part 3.2820302 magnetization
Broyden mixing:
rms(total) = 0.32429E-01 rms(broyden)= 0.32417E-01
rms(prec ) = 0.62597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.2547 2.2547 0.9078 0.9078 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6897.31309341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.61922961
PAW double counting = 7773.01342589 -7753.00420927
entropy T*S EENTRO = 0.01275023
eigenvalues EBANDS = -1037.80226410
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.08684598 eV
energy without entropy = -203.09959621 energy(sigma->0) = -203.09109605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.4299009E-02 (-0.1057620E-02)
number of electron 92.0000008 magnetization
augmentation part 3.2851285 magnetization
Broyden mixing:
rms(total) = 0.15414E-01 rms(broyden)= 0.15407E-01
rms(prec ) = 0.37057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.8903 2.4661 1.2498 0.9343 0.9377 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6906.92416850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.76771927
PAW double counting = 7744.15619735 -7724.11729983
entropy T*S EENTRO = 0.01358194
eigenvalues EBANDS = -1028.36589228
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.08254697 eV
energy without entropy = -203.09612891 energy(sigma->0) = -203.08707428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.4455457E-02 (-0.1098283E-02)
number of electron 92.0000008 magnetization
augmentation part 3.2823725 magnetization
Broyden mixing:
rms(total) = 0.11157E-01 rms(broyden)= 0.11151E-01
rms(prec ) = 0.21227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
3.4494 2.4894 1.4114 1.4114 0.8828 0.8828 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6916.42504054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93984813
PAW double counting = 7734.57097217 -7714.52657652
entropy T*S EENTRO = 0.01519170
eigenvalues EBANDS = -1019.04871244
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.08700243 eV
energy without entropy = -203.10219412 energy(sigma->0) = -203.09206632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.8320031E-02 (-0.3288655E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2819277 magnetization
Broyden mixing:
rms(total) = 0.69006E-02 rms(broyden)= 0.68930E-02
rms(prec ) = 0.12930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
4.4064 2.3458 2.2207 1.2179 1.1092 0.9222 0.9222 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6919.93887626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.94806223
PAW double counting = 7722.46388224 -7702.41837828
entropy T*S EENTRO = 0.01718273
eigenvalues EBANDS = -1015.55451019
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.09532246 eV
energy without entropy = -203.11250518 energy(sigma->0) = -203.10105003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.5723658E-02 (-0.1412885E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2827161 magnetization
Broyden mixing:
rms(total) = 0.67882E-02 rms(broyden)= 0.67730E-02
rms(prec ) = 0.11236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
4.4708 2.4012 2.2252 1.1954 1.1954 1.0291 1.0291 0.8946 0.8946 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6921.84679529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95214332
PAW double counting = 7725.43750052 -7705.39035489
entropy T*S EENTRO = 0.02009203
eigenvalues EBANDS = -1013.66094688
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10104611 eV
energy without entropy = -203.12113814 energy(sigma->0) = -203.10774346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) :-0.9332828E-03 (-0.5022336E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2825394 magnetization
Broyden mixing:
rms(total) = 0.77238E-02 rms(broyden)= 0.77182E-02
rms(prec ) = 0.12439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
4.6876 2.4339 2.2654 1.2527 1.2527 1.0151 1.0151 0.8788 0.8788 0.8362
0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.03462816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95216414
PAW double counting = 7725.81289690 -7705.76643595
entropy T*S EENTRO = 0.02133997
eigenvalues EBANDS = -1013.47463138
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10197940 eV
energy without entropy = -203.12331937 energy(sigma->0) = -203.10909272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1591389E-03 (-0.2087682E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2823099 magnetization
Broyden mixing:
rms(total) = 0.69276E-02 rms(broyden)= 0.69235E-02
rms(prec ) = 0.10571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
5.1511 2.0817 2.6222 2.3078 1.2594 1.2594 1.0206 1.0206 0.9645 0.9645
0.8963 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.13622530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95379577
PAW double counting = 7724.10294859 -7704.05705271
entropy T*S EENTRO = 0.01947315
eigenvalues EBANDS = -1013.37207483
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10182026 eV
energy without entropy = -203.12129341 energy(sigma->0) = -203.10831131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.1091775E-02 (-0.9607630E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2821149 magnetization
Broyden mixing:
rms(total) = 0.65222E-02 rms(broyden)= 0.65067E-02
rms(prec ) = 0.88409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
5.3666 2.6168 2.6375 2.3330 1.0967 1.0967 1.1370 1.1370 0.9912 0.9912
0.8841 0.7687 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.28559441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.95104740
PAW double counting = 7722.94993418 -7702.90479805
entropy T*S EENTRO = 0.01630792
eigenvalues EBANDS = -1013.21712413
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10291203 eV
energy without entropy = -203.11921995 energy(sigma->0) = -203.10834800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.1625037E-02 (-0.1092441E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2822286 magnetization
Broyden mixing:
rms(total) = 0.58155E-02 rms(broyden)= 0.58074E-02
rms(prec ) = 0.80221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
5.3516 2.9815 2.6473 2.3492 0.8939 0.8939 1.1866 1.1866 1.0622 1.0622
0.9811 0.9811 0.8896 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.24678426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.94683914
PAW double counting = 7723.77558133 -7703.73052284
entropy T*S EENTRO = 0.01426944
eigenvalues EBANDS = -1013.25123496
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10453707 eV
energy without entropy = -203.11880651 energy(sigma->0) = -203.10929355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.1453984E-02 (-0.7212941E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2823826 magnetization
Broyden mixing:
rms(total) = 0.77698E-02 rms(broyden)= 0.77673E-02
rms(prec ) = 0.10389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
5.3695 2.4037 2.6481 2.3548 0.8170 0.9313 0.9313 1.1934 1.1934 1.0701
1.0701 0.9767 0.9767 0.8906 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.17805792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.94514480
PAW double counting = 7724.96991331 -7704.92513831
entropy T*S EENTRO = 0.01273350
eigenvalues EBANDS = -1013.31790150
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10599105 eV
energy without entropy = -203.11872456 energy(sigma->0) = -203.11023555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) : 0.2309159E-03 (-0.6215549E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2822978 magnetization
Broyden mixing:
rms(total) = 0.59314E-02 rms(broyden)= 0.59308E-02
rms(prec ) = 0.83195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
5.7833 2.1454 2.1454 2.7084 2.3792 1.4326 1.4326 1.3597 1.0911 1.0911
1.0175 1.0175 0.9261 0.9261 0.8553 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.28224020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.94593127
PAW double counting = 7725.53100888 -7705.48617534
entropy T*S EENTRO = 0.01369518
eigenvalues EBANDS = -1013.21529500
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10576014 eV
energy without entropy = -203.11945532 energy(sigma->0) = -203.11032520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.2138510E-02 (-0.1828410E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2821264 magnetization
Broyden mixing:
rms(total) = 0.52957E-02 rms(broyden)= 0.52870E-02
rms(prec ) = 0.70969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
6.2789 2.4468 2.4468 3.1845 2.3398 2.1092 1.0975 1.0975 1.2450 1.2450
1.0165 1.0165 0.9380 0.9380 0.9585 0.8305 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.44272893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93948799
PAW double counting = 7728.42790053 -7708.38248017
entropy T*S EENTRO = 0.01651575
eigenvalues EBANDS = -1013.05390889
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10789865 eV
energy without entropy = -203.12441440 energy(sigma->0) = -203.11340390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) :-0.8688472E-03 (-0.1094234E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2822562 magnetization
Broyden mixing:
rms(total) = 0.69006E-02 rms(broyden)= 0.68867E-02
rms(prec ) = 0.92583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
6.4643 2.6070 2.6070 3.3249 2.3971 2.1411 1.0500 1.0500 1.3309 0.9685
0.9685 0.9768 0.9768 1.0275 0.8744 0.9119 0.9119 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3894.41157832
-Hartree energ DENC = -6922.62395271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.93624831
PAW double counting = 7729.72560238 -7709.67928578
entropy T*S EENTRO = 0.01932143
eigenvalues EBANDS = -1012.87401620
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.10876749 eV
energy without entropy = -203.12808893 energy(sigma->0) = -203.11520797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------