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 12:35:45
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 0.321 0.491 0.543- 14 1.66 11 1.67 3 1.91 4 1.91
2 0.500 0.474 0.531- 12 1.73 13 1.80 4 1.91 3 1.93 15 2.11
3 0.411 0.437 0.666- 17 1.08 16 1.10 1 1.91 2 1.93
4 0.408 0.527 0.408- 19 1.07 18 1.10 1 1.91 2 1.91
5 0.497 0.737 0.664- 21 1.10 22 1.11 20 1.14 13 1.44
6 0.224 0.643 0.702- 24 1.09 23 1.11 25 1.12 14 1.42
7 0.561 0.213 0.404- 27 1.05 28 1.10 26 1.15 12 1.55
8 0.588 0.235 0.634- 29 1.09 31 1.09 30 1.15 12 1.55
9 0.221 0.265 0.582- 34 1.09 33 1.10 32 1.12 11 1.43
10 0.193 0.401 0.380- 37 1.10 35 1.10 36 1.11 11 1.45
11 0.247 0.375 0.499- 9 1.43 10 1.45 1 1.67
12 0.546 0.317 0.518- 8 1.55 7 1.55 2 1.73
13 0.541 0.634 0.588- 5 1.44 2 1.80
14 0.283 0.639 0.591- 6 1.42 1 1.66
15 0.617 0.495 0.417- 39 0.97 38 1.10 2 2.11
16 0.414 0.484 0.765- 3 1.10
17 0.413 0.330 0.682- 3 1.08
18 0.424 0.630 0.377- 4 1.10
19 0.402 0.468 0.320- 4 1.07
20 0.438 0.778 0.605- 5 1.14
21 0.550 0.811 0.677- 5 1.10
22 0.475 0.692 0.760- 5 1.11
23 0.259 0.611 0.795- 6 1.11
24 0.203 0.746 0.718- 6 1.09
25 0.163 0.581 0.687- 6 1.12
26 0.632 0.182 0.375- 7 1.15
27 0.525 0.251 0.323- 7 1.05
28 0.525 0.124 0.439- 7 1.10
29 0.568 0.288 0.724- 8 1.09
30 0.663 0.211 0.641- 8 1.15
31 0.551 0.142 0.638- 8 1.09
32 0.266 0.259 0.671- 9 1.12
33 0.225 0.174 0.523- 9 1.10
34 0.152 0.277 0.615- 9 1.09
35 0.195 0.312 0.315- 10 1.10
36 0.218 0.488 0.324- 10 1.11
37 0.123 0.417 0.406- 10 1.10
38 0.646 0.595 0.412- 15 1.10
39 0.632 0.403 0.434- 15 0.97
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)
0.321239610 0.491281560 0.543128280
0.499546900 0.474410080 0.531100320
0.411000020 0.436715430 0.666378550
0.407948760 0.526602000 0.408392970
0.496737040 0.736882300 0.663514460
0.223797380 0.643001670 0.701650230
0.560847520 0.213132510 0.404456290
0.587614390 0.235364680 0.633661170
0.221293310 0.265490270 0.582477030
0.193239040 0.400747530 0.379869680
0.246704100 0.375374790 0.498544360
0.546216420 0.316786130 0.517800600
0.540521030 0.633507970 0.587980000
0.283107170 0.639284720 0.590987450
0.616808930 0.494774530 0.416526690
0.413989920 0.484246850 0.765288100
0.412916150 0.330331920 0.682149490
0.423712690 0.629596810 0.377095160
0.402278870 0.467634020 0.320080120
0.438040710 0.777952890 0.604824990
0.550077410 0.810889440 0.676730450
0.475475610 0.691791600 0.759996190
0.258543390 0.610747850 0.794761690
0.202772250 0.746455840 0.718155190
0.162791090 0.580989750 0.686998400
0.631984480 0.181723810 0.375452080
0.525333590 0.250979150 0.322517590
0.524824890 0.123534900 0.439491760
0.568135070 0.287509320 0.724294710
0.662643930 0.210961580 0.640527060
0.550960410 0.141789170 0.637978460
0.266470550 0.259141570 0.671220270
0.225004920 0.173564990 0.522645240
0.152228020 0.277149220 0.615309880
0.195027640 0.311845600 0.315100350
0.218381810 0.488250180 0.323548990
0.123124790 0.417371640 0.406383490
0.646453750 0.595464950 0.412429390
0.632444530 0.402500230 0.433891010
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)
0.32123961 0.49128156 0.54312828
0.49954690 0.47441008 0.53110032
0.41100002 0.43671543 0.66637855
0.40794876 0.52660200 0.40839297
0.49673704 0.73688230 0.66351446
0.22379738 0.64300167 0.70165023
0.56084752 0.21313251 0.40445629
0.58761439 0.23536468 0.63366117
0.22129331 0.26549027 0.58247703
0.19323904 0.40074753 0.37986968
0.24670410 0.37537479 0.49854436
0.54621642 0.31678613 0.51780060
0.54052103 0.63350797 0.58798000
0.28310717 0.63928472 0.59098745
0.61680893 0.49477453 0.41652669
0.41398992 0.48424685 0.76528810
0.41291615 0.33033192 0.68214949
0.42371269 0.62959681 0.37709516
0.40227887 0.46763402 0.32008012
0.43804071 0.77795289 0.60482499
0.55007741 0.81088944 0.67673045
0.47547561 0.69179160 0.75999619
0.25854339 0.61074785 0.79476169
0.20277225 0.74645584 0.71815519
0.16279109 0.58098975 0.68699840
0.63198448 0.18172381 0.37545208
0.52533359 0.25097915 0.32251759
0.52482489 0.12353490 0.43949176
0.56813507 0.28750932 0.72429471
0.66264393 0.21096158 0.64052706
0.55096041 0.14178917 0.63797846
0.26647055 0.25914157 0.67122027
0.22500492 0.17356499 0.52264524
0.15222802 0.27714922 0.61530988
0.19502764 0.31184560 0.31510035
0.21838181 0.48825018 0.32354899
0.12312479 0.41737164 0.40638349
0.64645375 0.59546495 0.41242939
0.63244453 0.40250023 0.43389101
position of ions in cartesian coordinates (Angst):
4.81859415 4.91281560 5.43128280
7.49320350 4.74410080 5.31100320
6.16500030 4.36715430 6.66378550
6.11923140 5.26602000 4.08392970
7.45105560 7.36882300 6.63514460
3.35696070 6.43001670 7.01650230
8.41271280 2.13132510 4.04456290
8.81421585 2.35364680 6.33661170
3.31939965 2.65490270 5.82477030
2.89858560 4.00747530 3.79869680
3.70056150 3.75374790 4.98544360
8.19324630 3.16786130 5.17800600
8.10781545 6.33507970 5.87980000
4.24660755 6.39284720 5.90987450
9.25213395 4.94774530 4.16526690
6.20984880 4.84246850 7.65288100
6.19374225 3.30331920 6.82149490
6.35569035 6.29596810 3.77095160
6.03418305 4.67634020 3.20080120
6.57061065 7.77952890 6.04824990
8.25116115 8.10889440 6.76730450
7.13213415 6.91791600 7.59996190
3.87815085 6.10747850 7.94761690
3.04158375 7.46455840 7.18155190
2.44186635 5.80989750 6.86998400
9.47976720 1.81723810 3.75452080
7.88000385 2.50979150 3.22517590
7.87237335 1.23534900 4.39491760
8.52202605 2.87509320 7.24294710
9.93965895 2.10961580 6.40527060
8.26440615 1.41789170 6.37978460
3.99705825 2.59141570 6.71220270
3.37507380 1.73564990 5.22645240
2.28342030 2.77149220 6.15309880
2.92541460 3.11845600 3.15100350
3.27572715 4.88250180 3.23548990
1.84687185 4.17371640 4.06383490
9.69680625 5.95464950 4.12429390
9.48666795 4.02500230 4.33891010
--------------------------------------------------------------------------------------------------------
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 202609. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4271. 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 2421
Maximum index for augmentation-charges 1456 (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) : 0.6231507E+03 (-0.2813645E+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 = 3975.82118957
-Hartree energ DENC = -6606.31295823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.29350470
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01462829
eigenvalues EBANDS = -565.28162139
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.15074987 eV
energy without entropy = 623.13612158 energy(sigma->0) = 623.14587377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6893586E+03 (-0.6618555E+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 = 3975.82118957
-Hartree energ DENC = -6606.31295823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.29350470
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00297942
eigenvalues EBANDS = -1254.62860940
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.20788702 eV
energy without entropy = -66.21086643 energy(sigma->0) = -66.20888016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1576144E+03 (-0.1567177E+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 = 3975.82118957
-Hartree energ DENC = -6606.31295823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.29350470
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01368036
eigenvalues EBANDS = -1412.25371256
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.82228923 eV
energy without entropy = -223.83596959 energy(sigma->0) = -223.82684935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.7550008E+01 (-0.7515236E+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 = 3975.82118957
-Hartree energ DENC = -6606.31295823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.29350470
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01248226
eigenvalues EBANDS = -1419.80252240
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.37229718 eV
energy without entropy = -231.38477944 energy(sigma->0) = -231.37645793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.2223721E+00 (-0.2222103E+00)
number of electron 92.0000055 magnetization
augmentation part 4.0187428 magnetization
Broyden mixing:
rms(total) = 0.27052E+01 rms(broyden)= 0.27032E+01
rms(prec ) = 0.31337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6606.31295823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.29350470
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01234633
eigenvalues EBANDS = -1420.02475860
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.59466931 eV
energy without entropy = -231.60701564 energy(sigma->0) = -231.59878475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1605
total energy-change (2. order) : 0.2006699E+02 (-0.4727818E+01)
number of electron 92.0000049 magnetization
augmentation part 3.4038574 magnetization
Broyden mixing:
rms(total) = 0.13215E+01 rms(broyden)= 0.13212E+01
rms(prec ) = 0.14699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
1.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6802.80223400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.91164762
PAW double counting = 4281.11816181 -4260.64421059
entropy T*S EENTRO = 0.01977941
eigenvalues EBANDS = -1211.92775422
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.52768365 eV
energy without entropy = -211.54746307 energy(sigma->0) = -211.53427679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3041055E+01 (-0.7323791E+00)
number of electron 92.0000048 magnetization
augmentation part 3.2824823 magnetization
Broyden mixing:
rms(total) = 0.64982E+00 rms(broyden)= 0.64966E+00
rms(prec ) = 0.72084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
1.2748 1.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6900.70518802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.36367466
PAW double counting = 6178.44726215 -6158.45154985
entropy T*S EENTRO = 0.02426667
eigenvalues EBANDS = -1115.96202022
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.48662829 eV
energy without entropy = -208.51089496 energy(sigma->0) = -208.49471718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.8484002E+00 (-0.1203687E+00)
number of electron 92.0000049 magnetization
augmentation part 3.3124061 magnetization
Broyden mixing:
rms(total) = 0.18329E+00 rms(broyden)= 0.18320E+00
rms(prec ) = 0.23720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.2856 1.1054 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6950.25887261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.14586565
PAW double counting = 7295.44640790 -7275.47285381
entropy T*S EENTRO = 0.01464241
eigenvalues EBANDS = -1068.31034391
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.63822805 eV
energy without entropy = -207.65287046 energy(sigma->0) = -207.64310885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.1816830E+00 (-0.2094321E-01)
number of electron 92.0000049 magnetization
augmentation part 3.2950949 magnetization
Broyden mixing:
rms(total) = 0.77701E-01 rms(broyden)= 0.77657E-01
rms(prec ) = 0.12618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.2694 1.0735 1.0735 1.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6977.70643932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.42828005
PAW double counting = 7639.93331137 -7620.00789145
entropy T*S EENTRO = 0.02549704
eigenvalues EBANDS = -1041.92622911
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.45654510 eV
energy without entropy = -207.48204213 energy(sigma->0) = -207.46504411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.1944663E-01 (-0.1405330E-01)
number of electron 92.0000048 magnetization
augmentation part 3.2891147 magnetization
Broyden mixing:
rms(total) = 0.68774E-01 rms(broyden)= 0.68680E-01
rms(prec ) = 0.10355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.2711 1.5502 0.9867 0.9867 0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6990.76471081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.73806265
PAW double counting = 7663.85692760 -7643.89003509
entropy T*S EENTRO = 0.01816598
eigenvalues EBANDS = -1029.19243512
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43709846 eV
energy without entropy = -207.45526444 energy(sigma->0) = -207.44315379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1688158E-01 (-0.3138862E-02)
number of electron 92.0000048 magnetization
augmentation part 3.2873707 magnetization
Broyden mixing:
rms(total) = 0.62622E-01 rms(broyden)= 0.62598E-01
rms(prec ) = 0.95986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.2810 1.6422 1.0483 1.0483 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6993.59720384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.79064350
PAW double counting = 7660.17318736 -7640.20439724
entropy T*S EENTRO = 0.02573169
eigenvalues EBANDS = -1026.40510468
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.42021689 eV
energy without entropy = -207.44594858 energy(sigma->0) = -207.42879412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.2315335E-02 (-0.6061185E-02)
number of electron 92.0000048 magnetization
augmentation part 3.2864625 magnetization
Broyden mixing:
rms(total) = 0.57273E-01 rms(broyden)= 0.57105E-01
rms(prec ) = 0.85781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
2.3234 2.3234 1.1633 1.1633 0.9061 0.8250 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -6999.27981044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.88140482
PAW double counting = 7660.03620610 -7640.05585809
entropy T*S EENTRO = 0.02380879
eigenvalues EBANDS = -1020.82520973
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.42253222 eV
energy without entropy = -207.44634101 energy(sigma->0) = -207.43046848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.9493470E-02 (-0.2133821E-02)
number of electron 92.0000049 magnetization
augmentation part 3.2874334 magnetization
Broyden mixing:
rms(total) = 0.49758E-01 rms(broyden)= 0.49741E-01
rms(prec ) = 0.68573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
2.7387 2.7387 0.7836 0.7836 1.2814 1.0932 1.0932 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7009.47967220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.01414223
PAW double counting = 7629.39651620 -7609.38389665
entropy T*S EENTRO = 0.02611252
eigenvalues EBANDS = -1010.78316717
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.41303875 eV
energy without entropy = -207.43915127 energy(sigma->0) = -207.42174292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) : 0.1635345E-02 (-0.1240527E-02)
number of electron 92.0000049 magnetization
augmentation part 3.2853353 magnetization
Broyden mixing:
rms(total) = 0.17569E-01 rms(broyden)= 0.17463E-01
rms(prec ) = 0.25954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.9141 2.7569 1.1749 1.1749 1.1407 1.1407 0.8899 0.7944 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7016.34493243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.13437142
PAW double counting = 7618.60701172 -7598.59136452
entropy T*S EENTRO = 0.02452505
eigenvalues EBANDS = -1004.03794097
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.41140341 eV
energy without entropy = -207.43592845 energy(sigma->0) = -207.41957842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.7562647E-02 (-0.6129589E-03)
number of electron 92.0000048 magnetization
augmentation part 3.2825309 magnetization
Broyden mixing:
rms(total) = 0.88309E-02 rms(broyden)= 0.88020E-02
rms(prec ) = 0.15465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
4.1668 2.4382 1.8567 0.7906 0.7906 1.0264 1.0264 1.2151 1.1511 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7019.20353898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15568404
PAW double counting = 7609.69139493 -7589.67909031
entropy T*S EENTRO = 0.02465404
eigenvalues EBANDS = -1001.20499608
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.41896605 eV
energy without entropy = -207.44362009 energy(sigma->0) = -207.42718407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) :-0.3892222E-02 (-0.1463335E-03)
number of electron 92.0000048 magnetization
augmentation part 3.2828206 magnetization
Broyden mixing:
rms(total) = 0.11387E-01 rms(broyden)= 0.11366E-01
rms(prec ) = 0.15617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
4.6278 2.3722 2.3722 0.7943 0.7943 1.0230 1.0230 1.2099 1.0195 1.0195
0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7021.99383319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.18248045
PAW double counting = 7607.49960842 -7587.48525529
entropy T*S EENTRO = 0.02462140
eigenvalues EBANDS = -998.44740638
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.42285827 eV
energy without entropy = -207.44747967 energy(sigma->0) = -207.43106541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.3999834E-02 (-0.5342458E-04)
number of electron 92.0000048 magnetization
augmentation part 3.2834076 magnetization
Broyden mixing:
rms(total) = 0.69000E-02 rms(broyden)= 0.68978E-02
rms(prec ) = 0.92352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
5.1804 2.4118 2.4118 0.7961 0.7961 1.3956 1.1038 1.1038 1.1407 1.1407
0.7981 0.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7022.89784921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.17805404
PAW double counting = 7608.16763925 -7588.15293838
entropy T*S EENTRO = 0.02458821
eigenvalues EBANDS = -997.54327835
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.42685811 eV
energy without entropy = -207.45144632 energy(sigma->0) = -207.43505418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.3374460E-02 (-0.3671703E-04)
number of electron 92.0000048 magnetization
augmentation part 3.2834473 magnetization
Broyden mixing:
rms(total) = 0.29212E-02 rms(broyden)= 0.29046E-02
rms(prec ) = 0.46312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
6.1554 2.8449 2.4792 1.8569 0.7956 0.7956 1.2598 1.2598 1.0716 1.0716
0.9877 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.23343406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.17009693
PAW double counting = 7610.59087736 -7590.57645780
entropy T*S EENTRO = 0.02461389
eigenvalues EBANDS = -997.20285521
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43023257 eV
energy without entropy = -207.45484646 energy(sigma->0) = -207.43843720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.2663754E-02 (-0.3494243E-04)
number of electron 92.0000048 magnetization
augmentation part 3.2835590 magnetization
Broyden mixing:
rms(total) = 0.26078E-02 rms(broyden)= 0.26045E-02
rms(prec ) = 0.35869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
6.5118 3.2599 2.3913 1.9385 0.7957 0.7957 1.1138 1.1138 1.3603 1.0877
1.0877 1.0648 0.7706 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.46328979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.16106921
PAW double counting = 7613.41042397 -7593.39556510
entropy T*S EENTRO = 0.02458013
eigenvalues EBANDS = -996.96704106
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43289632 eV
energy without entropy = -207.45747645 energy(sigma->0) = -207.44108970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.7924251E-03 (-0.5335855E-05)
number of electron 92.0000048 magnetization
augmentation part 3.2836226 magnetization
Broyden mixing:
rms(total) = 0.16744E-02 rms(broyden)= 0.16732E-02
rms(prec ) = 0.21778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
6.8335 3.6830 2.3565 2.3565 0.7956 0.7956 1.5091 1.5091 1.0369 1.0369
1.1567 1.1567 0.9847 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.50918862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15956601
PAW double counting = 7613.86263480 -7593.84749304
entropy T*S EENTRO = 0.02456958
eigenvalues EBANDS = -996.92070381
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43368875 eV
energy without entropy = -207.45825833 energy(sigma->0) = -207.44187861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.7321517E-03 (-0.8471664E-05)
number of electron 92.0000048 magnetization
augmentation part 3.2834603 magnetization
Broyden mixing:
rms(total) = 0.74298E-03 rms(broyden)= 0.73995E-03
rms(prec ) = 0.10097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
7.0292 4.0586 2.4370 2.4370 0.7956 0.7956 1.4674 1.4674 1.3470 1.0319
1.0319 1.0819 1.0819 0.8324 0.8324 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.49439114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15844423
PAW double counting = 7613.67758652 -7593.66237392
entropy T*S EENTRO = 0.02459011
eigenvalues EBANDS = -996.93520301
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43442090 eV
energy without entropy = -207.45901101 energy(sigma->0) = -207.44261760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1516099E-03 (-0.6596100E-06)
number of electron 92.0000048 magnetization
augmentation part 3.2834125 magnetization
Broyden mixing:
rms(total) = 0.74005E-03 rms(broyden)= 0.73938E-03
rms(prec ) = 0.10004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.4391 4.4053 2.5162 2.5162 1.7637 0.7957 0.7957 1.2916 1.2916 1.3281
1.0237 1.0237 1.1169 1.1169 0.9175 0.7963 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.51303421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15871612
PAW double counting = 7613.44469487 -7593.42958252
entropy T*S EENTRO = 0.02458534
eigenvalues EBANDS = -996.91687843
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43457251 eV
energy without entropy = -207.45915785 energy(sigma->0) = -207.44276762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.1219543E-03 (-0.1159511E-05)
number of electron 92.0000048 magnetization
augmentation part 3.2834395 magnetization
Broyden mixing:
rms(total) = 0.72829E-03 rms(broyden)= 0.72541E-03
rms(prec ) = 0.99064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
7.4514 4.8845 2.5955 2.5955 1.7311 1.7311 0.7957 0.7957 1.1230 1.1230
1.0034 1.0034 1.1866 1.1251 1.1251 0.8753 0.7882 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.51754796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15872265
PAW double counting = 7613.10479237 -7593.08975528
entropy T*S EENTRO = 0.02456974
eigenvalues EBANDS = -996.91240232
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43469446 eV
energy without entropy = -207.45926421 energy(sigma->0) = -207.44288438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.6247243E-04 (-0.4603673E-06)
number of electron 92.0000048 magnetization
augmentation part 3.2834304 magnetization
Broyden mixing:
rms(total) = 0.48695E-03 rms(broyden)= 0.48692E-03
rms(prec ) = 0.64638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
7.6648 5.2589 2.7892 2.5356 1.9761 1.9761 0.7957 0.7957 1.1781 1.1781
1.0515 1.0515 1.3148 1.1592 1.1592 0.9370 0.8036 0.7735 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.53042775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15901250
PAW double counting = 7613.14531232 -7593.13024737
entropy T*S EENTRO = 0.02457820
eigenvalues EBANDS = -996.89991117
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43475694 eV
energy without entropy = -207.45933514 energy(sigma->0) = -207.44294967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.4218364E-04 (-0.5342680E-06)
number of electron 92.0000048 magnetization
augmentation part 3.2834223 magnetization
Broyden mixing:
rms(total) = 0.42500E-03 rms(broyden)= 0.42237E-03
rms(prec ) = 0.56254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
7.8907 5.2872 3.0221 2.5425 2.1808 1.6831 1.6831 0.7957 0.7957 1.3367
0.9924 0.9924 1.0523 1.0523 1.1208 1.1208 0.9264 0.9264 0.8023 0.8023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3975.82118957
-Hartree energ DENC = -7023.53722221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.15890688
PAW double counting = 7613.07690477 -7593.06185012
entropy T*S EENTRO = 0.02458782
eigenvalues EBANDS = -996.89305258
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.43479912 eV
energy without entropy = -207.45938694 energy(sigma->0) = -207.44299506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------