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 2024.09.16 19:55:18
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.352 0.573- 2 1.05
2 0.503 0.381 0.586- 1 1.05
3 0.486 0.302 0.437-
4 0.353 0.766 0.458- 25 1.10
5 0.353 0.704 0.555- 25 1.10
6 0.418 0.676 0.476- 25 1.10
7 0.189 0.858 0.433- 26 1.11
8 0.250 0.842 0.528- 26 1.13
9 0.277 0.827 0.415- 26 1.13
10 0.415 0.328 0.455- 27 1.10
11 0.338 0.330 0.384- 27 1.11
12 0.367 0.437 0.442- 27 1.08
13 0.250 0.204 0.402- 28 1.12
14 0.294 0.238 0.508- 28 1.13
15 0.202 0.230 0.506- 28 1.12
16 0.280 0.726 0.617- 29 1.10
17 0.210 0.648 0.633- 29 1.09
18 0.300 0.603 0.621- 29 1.11
19 0.190 0.461 0.625- 30 1.10
20 0.142 0.396 0.539- 30 1.10
21 0.206 0.339 0.617- 30 1.10
22 0.165 0.541 0.460- 24 1.11
23 0.251 0.528 0.402- 24 1.11
24 0.220 0.530 0.464- 23 1.11 22 1.11 32 1.83 31 1.90
25 0.367 0.701 0.484- 6 1.10 4 1.10 5 1.10 33 1.43
26 0.232 0.819 0.460- 7 1.11 9 1.13 8 1.13 34 1.44
27 0.372 0.367 0.429- 12 1.08 10 1.10 11 1.11
28 0.248 0.245 0.465- 13 1.12 15 1.12 14 1.13 36 1.45
29 0.262 0.657 0.613- 17 1.09 16 1.10 18 1.11 32 1.83
30 0.183 0.399 0.588- 21 1.10 20 1.10 19 1.10 31 1.81
31 0.252 0.421 0.512- 35 1.65 36 1.74 30 1.81 24 1.90
32 0.253 0.641 0.493- 33 1.66 34 1.66 29 1.83 24 1.83
33 0.325 0.639 0.438- 25 1.43 32 1.66
34 0.209 0.729 0.459- 26 1.44 32 1.66
35 0.327 0.421 0.559- 31 1.65
36 0.243 0.336 0.433- 28 1.45 31 1.74
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.456698030 0.351874500 0.573034030
0.503475840 0.380972110 0.585711340
0.486190140 0.301877610 0.436756940
0.352533980 0.766458640 0.457626700
0.353220820 0.704127730 0.554969050
0.418257910 0.676083400 0.476147610
0.189297240 0.857505540 0.433198260
0.249986560 0.842492720 0.527764260
0.276995520 0.827402950 0.414958610
0.415078070 0.328461610 0.455222270
0.337937140 0.330495200 0.383832080
0.366583680 0.437236110 0.442307060
0.250492170 0.204051520 0.402469760
0.293953080 0.238499010 0.507759640
0.202318760 0.230425510 0.506188530
0.280260710 0.726193850 0.616516960
0.210047590 0.647844450 0.632829620
0.299717770 0.603252020 0.620735510
0.189542790 0.461293450 0.624705350
0.142438550 0.395735880 0.539271730
0.205937410 0.338755350 0.616741850
0.165453780 0.540961890 0.460212180
0.250832970 0.528198680 0.401915500
0.220498440 0.530080670 0.463652620
0.367104140 0.701018050 0.483926030
0.232435520 0.819455820 0.460159490
0.372246230 0.366993270 0.429139690
0.247831260 0.245042280 0.464915780
0.262081340 0.656992620 0.612646000
0.183435510 0.398641890 0.587704670
0.252084250 0.420605890 0.511724120
0.252737860 0.640631350 0.492521980
0.324772720 0.639423170 0.437985730
0.208864540 0.728676430 0.458670840
0.326561090 0.421316750 0.558858470
0.242665960 0.336116650 0.433459480
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 81
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.45669803 0.35187450 0.57303403
0.50347584 0.38097211 0.58571134
0.48619014 0.30187761 0.43675694
0.35253398 0.76645864 0.45762670
0.35322082 0.70412773 0.55496905
0.41825791 0.67608340 0.47614761
0.18929724 0.85750554 0.43319826
0.24998656 0.84249272 0.52776426
0.27699552 0.82740295 0.41495861
0.41507807 0.32846161 0.45522227
0.33793714 0.33049520 0.38383208
0.36658368 0.43723611 0.44230706
0.25049217 0.20405152 0.40246976
0.29395308 0.23849901 0.50775964
0.20231876 0.23042551 0.50618853
0.28026071 0.72619385 0.61651696
0.21004759 0.64784445 0.63282962
0.29971777 0.60325202 0.62073551
0.18954279 0.46129345 0.62470535
0.14243855 0.39573588 0.53927173
0.20593741 0.33875535 0.61674185
0.16545378 0.54096189 0.46021218
0.25083297 0.52819868 0.40191550
0.22049844 0.53008067 0.46365262
0.36710414 0.70101805 0.48392603
0.23243552 0.81945582 0.46015949
0.37224623 0.36699327 0.42913969
0.24783126 0.24504228 0.46491578
0.26208134 0.65699262 0.61264600
0.18343551 0.39864189 0.58770467
0.25208425 0.42060589 0.51172412
0.25273786 0.64063135 0.49252198
0.32477272 0.63942317 0.43798573
0.20886454 0.72867643 0.45867084
0.32656109 0.42131675 0.55885847
0.24266596 0.33611665 0.43345948
position of ions in cartesian coordinates (Angst):
9.13396060 5.27811750 8.59551045
10.06951680 5.71458165 8.78567010
9.72380280 4.52816415 6.55135410
7.05067960 11.49687960 6.86440050
7.06441640 10.56191595 8.32453575
8.36515820 10.14125100 7.14221415
3.78594480 12.86258310 6.49797390
4.99973120 12.63739080 7.91646390
5.53991040 12.41104425 6.22437915
8.30156140 4.92692415 6.82833405
6.75874280 4.95742800 5.75748120
7.33167360 6.55854165 6.63460590
5.00984340 3.06077280 6.03704640
5.87906160 3.57748515 7.61639460
4.04637520 3.45638265 7.59282795
5.60521420 10.89290775 9.24775440
4.20095180 9.71766675 9.49244430
5.99435540 9.04878030 9.31103265
3.79085580 6.91940175 9.37058025
2.84877100 5.93603820 8.08907595
4.11874820 5.08133025 9.25112775
3.30907560 8.11442835 6.90318270
5.01665940 7.92298020 6.02873250
4.40996880 7.95121005 6.95478930
7.34208280 10.51527075 7.25889045
4.64871040 12.29183730 6.90239235
7.44492460 5.50489905 6.43709535
4.95662520 3.67563420 6.97373670
5.24162680 9.85488930 9.18969000
3.66871020 5.97962835 8.81557005
5.04168500 6.30908835 7.67586180
5.05475720 9.60947025 7.38782970
6.49545440 9.59134755 6.56978595
4.17729080 10.93014645 6.88006260
6.53122180 6.31975125 8.38287705
4.85331920 5.04174975 6.50189220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 889744. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 59758. kBytes
grid : 228003. kBytes
one-center: 221. kBytes
wavefun : 567689. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2536
Maximum index for augmentation-charges 1516 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.6543337E+03 (-0.2100933E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9061.57382174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55068817
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00489054
eigenvalues EBANDS = -558.60651941
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.33365700 eV
energy without entropy = 654.32876646 energy(sigma->0) = 654.33202682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.5615406E+03 (-0.5110163E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9061.57382174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55068817
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01057773
eigenvalues EBANDS = -1120.13168248
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.79302566 eV
energy without entropy = 92.80360339 energy(sigma->0) = 92.79655157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.2322613E+03 (-0.2290402E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9061.57382174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55068817
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00714166
eigenvalues EBANDS = -1352.41067064
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.46824312 eV
energy without entropy = -139.47538478 energy(sigma->0) = -139.47062367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.2038624E+02 (-0.2018862E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9061.57382174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55068817
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00648095
eigenvalues EBANDS = -1372.79624791
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.85448110 eV
energy without entropy = -159.86096205 energy(sigma->0) = -159.85664141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) :-0.4123340E+00 (-0.4109586E+00)
number of electron 87.0000074 magnetization 31.2565082
augmentation part 4.0972188 magnetization 28.5729987
Broyden mixing:
rms(total) = 0.41112E+01 rms(broyden)= 0.41086E+01
rms(prec ) = 0.43013E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9061.57382174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55068817
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00656417
eigenvalues EBANDS = -1373.20866513
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.26681509 eV
energy without entropy = -160.27337926 energy(sigma->0) = -160.26900315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.9126548E+02 (-0.2318680E+02)
number of electron 87.0000060 magnetization 27.6410232
augmentation part 3.5435596 magnetization 24.5585570
Broyden mixing:
rms(total) = 0.22639E+01 rms(broyden)= 0.22608E+01
rms(prec ) = 0.23752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
0.8289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9264.09300104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.83334750
PAW double counting = 4185.53317182 -4164.90942075
entropy T*S EENTRO = -0.00588937
eigenvalues EBANDS = -1165.58759755
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.00133075 eV
energy without entropy = -68.99544138 energy(sigma->0) = -68.99936763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3724555E+02 (-0.7378168E+01)
number of electron 87.0000073 magnetization 24.3594494
augmentation part 3.5444657 magnetization 21.2620066
Broyden mixing:
rms(total) = 0.15863E+01 rms(broyden)= 0.15841E+01
rms(prec ) = 0.16627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
1.0233 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9327.42050805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.97799004
PAW double counting = 5376.75507187 -5356.44945346
entropy T*S EENTRO = 0.01653852
eigenvalues EBANDS = -1113.35458225
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.24688468 eV
energy without entropy = -106.26342320 energy(sigma->0) = -106.25239752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.1562556E+02 (-0.9838852E+00)
number of electron 87.0000066 magnetization 19.3963121
augmentation part 3.4160014 magnetization 16.3320985
Broyden mixing:
rms(total) = 0.96736E+00 rms(broyden)= 0.96683E+00
rms(prec ) = 0.99931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
1.4020 1.0375 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9382.11368507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.48441062
PAW double counting = 6257.24624708 -6237.08481445
entropy T*S EENTRO = 0.00732581
eigenvalues EBANDS = -1064.63999043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.87244779 eV
energy without entropy = -121.87977360 energy(sigma->0) = -121.87488973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.2203689E+02 (-0.1239396E+01)
number of electron 87.0000059 magnetization 16.6589675
augmentation part 3.3727327 magnetization 13.6654907
Broyden mixing:
rms(total) = 0.63409E+00 rms(broyden)= 0.63361E+00
rms(prec ) = 0.65879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
1.6775 1.2334 0.6473 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9424.11075908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.14372306
PAW double counting = 7118.41020310 -7098.07366111
entropy T*S EENTRO = 0.00762060
eigenvalues EBANDS = -1030.51452273
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.90933753 eV
energy without entropy = -143.91695813 energy(sigma->0) = -143.91187773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1197633E+02 (-0.4810939E+00)
number of electron 87.0000064 magnetization 14.0036318
augmentation part 3.4174827 magnetization 11.0175712
Broyden mixing:
rms(total) = 0.42244E+00 rms(broyden)= 0.42213E+00
rms(prec ) = 0.43439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
1.9361 1.4157 0.7723 0.7723 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9436.96512083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.53037642
PAW double counting = 7318.80581981 -7298.39851931
entropy T*S EENTRO = 0.01335935
eigenvalues EBANDS = -1021.09964219
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.88566810 eV
energy without entropy = -155.89902745 energy(sigma->0) = -155.89012121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.8949204E+01 (-0.3710839E+00)
number of electron 87.0000063 magnetization 10.7011140
augmentation part 3.3832635 magnetization 7.7579757
Broyden mixing:
rms(total) = 0.30910E+00 rms(broyden)= 0.30903E+00
rms(prec ) = 0.31713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.0356 2.0356 0.8992 0.8992 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9449.64816383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.50645678
PAW double counting = 7438.85958950 -7418.41460989
entropy T*S EENTRO = 0.01285577
eigenvalues EBANDS = -1011.37905920
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.83487221 eV
energy without entropy = -164.84772798 energy(sigma->0) = -164.83915746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) :-0.7887688E+01 (-0.3584418E+00)
number of electron 87.0000063 magnetization 7.6569405
augmentation part 3.3773141 magnetization 4.7572428
Broyden mixing:
rms(total) = 0.20170E+00 rms(broyden)= 0.20162E+00
rms(prec ) = 0.20598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.4163 2.4163 0.9911 0.9911 0.7379 0.6464 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9451.38172752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.28056313
PAW double counting = 7359.53720072 -7338.99373755
entropy T*S EENTRO = 0.01339172
eigenvalues EBANDS = -1011.40630957
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.72256042 eV
energy without entropy = -172.73595214 energy(sigma->0) = -172.72702433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.4315106E+01 (-0.1777841E+00)
number of electron 87.0000063 magnetization 5.5958025
augmentation part 3.3744033 magnetization 2.7336293
Broyden mixing:
rms(total) = 0.13164E+00 rms(broyden)= 0.13152E+00
rms(prec ) = 0.13551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
3.7337 2.3426 1.2686 0.9035 0.9035 0.6763 0.6763 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9451.84964544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.65644742
PAW double counting = 7284.96744444 -7264.36835260
entropy T*S EENTRO = 0.01407957
eigenvalues EBANDS = -1011.68569834
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.03766630 eV
energy without entropy = -177.05174587 energy(sigma->0) = -177.04235949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.1778295E+01 (-0.8814726E-01)
number of electron 87.0000063 magnetization 4.2871529
augmentation part 3.3645691 magnetization 1.4592219
Broyden mixing:
rms(total) = 0.76402E-01 rms(broyden)= 0.76279E-01
rms(prec ) = 0.79441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
4.9170 2.3474 1.3773 1.0257 1.0257 0.8462 0.6552 0.6552 0.6498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9451.03829133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.04302187
PAW double counting = 7223.87966695 -7203.27784788
entropy T*S EENTRO = 0.01364785
eigenvalues EBANDS = -1012.66421790
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.81596179 eV
energy without entropy = -178.82960963 energy(sigma->0) = -178.82051107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.1123908E+01 (-0.2214903E-01)
number of electron 87.0000063 magnetization 3.6970552
augmentation part 3.3637065 magnetization 0.9014185
Broyden mixing:
rms(total) = 0.43235E-01 rms(broyden)= 0.43072E-01
rms(prec ) = 0.46204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
5.6284 2.0875 2.0875 1.1367 1.0023 1.0023 0.6647 0.6647 0.7149 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9449.23126383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.86817259
PAW double counting = 7189.39742430 -7168.79545436
entropy T*S EENTRO = 0.01360247
eigenvalues EBANDS = -1014.42040968
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.93986986 eV
energy without entropy = -179.95347233 energy(sigma->0) = -179.94440402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.6123510E+00 (-0.5483654E-02)
number of electron 87.0000063 magnetization 3.2846283
augmentation part 3.3622793 magnetization 0.5140559
Broyden mixing:
rms(total) = 0.26936E-01 rms(broyden)= 0.26779E-01
rms(prec ) = 0.29479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
6.2357 2.3232 2.3232 1.4472 1.0274 1.0274 0.7731 0.7731 0.6576 0.6576
0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9448.09524122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.25432327
PAW double counting = 7191.07790755 -7170.48201418
entropy T*S EENTRO = 0.01389085
eigenvalues EBANDS = -1015.54914576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.55222084 eV
energy without entropy = -180.56611170 energy(sigma->0) = -180.55685113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.4498867E+00 (-0.2366802E-02)
number of electron 87.0000063 magnetization 3.1423909
augmentation part 3.3621060 magnetization 0.3880104
Broyden mixing:
rms(total) = 0.13495E-01 rms(broyden)= 0.13277E-01
rms(prec ) = 0.15328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
6.5903 2.5777 2.5777 1.5788 1.0560 1.0560 0.8775 0.8775 0.6623 0.6623
0.6842 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9446.19246973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.75589863
PAW double counting = 7193.08568763 -7172.49162536
entropy T*S EENTRO = 0.01437314
eigenvalues EBANDS = -1017.40203046
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.00210750 eV
energy without entropy = -181.01648064 energy(sigma->0) = -181.00689855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.1966784E+00 (-0.4262757E-03)
number of electron 87.0000063 magnetization 3.0723216
augmentation part 3.3626465 magnetization 0.3199027
Broyden mixing:
rms(total) = 0.85512E-02 rms(broyden)= 0.84470E-02
rms(prec ) = 0.99092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
6.7949 3.0473 2.2934 1.7885 1.2453 1.2453 0.9295 0.9295 0.6681 0.6681
0.6797 0.6797 0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9444.95688282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.53536830
PAW double counting = 7199.84159014 -7179.24687448
entropy T*S EENTRO = 0.01446445
eigenvalues EBANDS = -1018.61451016
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.19878593 eV
energy without entropy = -181.21325038 energy(sigma->0) = -181.20360741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.1157345E+00 (-0.2059503E-03)
number of electron 87.0000063 magnetization 3.0462089
augmentation part 3.3624605 magnetization 0.2908121
Broyden mixing:
rms(total) = 0.49716E-02 rms(broyden)= 0.49107E-02
rms(prec ) = 0.59962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
6.9150 3.4597 2.1702 2.1702 1.2785 1.2785 0.9924 0.9924 0.7714 0.7714
0.6578 0.6578 0.6206 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9443.94842938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.40146178
PAW double counting = 7203.33085023 -7182.73595987
entropy T*S EENTRO = 0.01444924
eigenvalues EBANDS = -1019.60495104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.31452039 eV
energy without entropy = -181.32896964 energy(sigma->0) = -181.31933681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.4185052E-01 (-0.7127585E-04)
number of electron 87.0000063 magnetization 3.0375949
augmentation part 3.3625155 magnetization 0.2780729
Broyden mixing:
rms(total) = 0.31204E-02 rms(broyden)= 0.30840E-02
rms(prec ) = 0.38652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6860
6.9373 3.9136 2.3169 2.3169 1.3632 1.3632 1.0431 1.0431 0.8637 0.8637
0.6619 0.6619 0.6107 0.6655 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6477.79981684
-Hartree energ DENC = -9443.38258585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.35272898
PAW double counting = 7205.14013472 -7184.54530406
entropy T*S EENTRO = 0.01457119
eigenvalues EBANDS = -1020.16397453
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.35637091 eV
energy without entropy = -181.37094210 energy(sigma->0) = -181.36122797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------