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 2023.05.13 23:35:01
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.054 0.457 0.910- 13 2.08 16 2.40 5 2.72 4 2.78 4 3.20
2 0.410 0.682 0.626- 7 1.23 18 1.25 15 2.31 3 2.72
3 0.571 0.306 0.730- 20 1.62 12 2.26 13 2.47 18 2.53 2 2.72 4 3.00
4 0.768 0.900 0.844- 16 0.82 12 2.29 20 2.51 1 2.78 3 3.00 1 3.20
5 0.809 0.681 0.031- 9 1.96 1 2.72
6 0.322 0.837 0.332- 10 2.06 8 2.10 11 2.19 19 2.39
7 0.298 0.739 0.567- 2 1.23 15 1.33
8 0.533 0.161 0.276- 11 1.53 19 1.71 6 2.10
9 0.405 0.701 0.008- 5 1.96
10 0.392 0.718 0.438- 15 1.15 6 2.06
11 0.740 0.035 0.331- 8 1.53 6 2.19
12 0.957 0.025 0.734- 3 2.26 4 2.29
13 0.008 0.409 0.798- 1 2.08 3 2.47
14 0.156 0.243 0.567-
15 0.409 0.726 0.500- 10 1.15 7 1.33 2 2.31
16 0.843 0.051 0.855- 4 0.82 1 2.40
17 0.814 0.261 0.183-
18 0.353 0.879 0.668- 2 1.25 3 2.53
19 0.658 0.497 0.289- 8 1.71 6 2.39
20 0.750 0.597 0.732- 3 1.62 4 2.51
21 0.442 0.166 0.604-
22 0.738 0.674 0.423-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.053648290 0.456629220 0.910288180
0.409588090 0.681704760 0.625608590
0.571462700 0.306129000 0.729523580
0.767681110 0.900137490 0.844223040
0.808927430 0.680700910 0.031221160
0.322487810 0.836852420 0.331965130
0.298072950 0.739205080 0.567092350
0.533000080 0.161423240 0.275888380
0.404972060 0.701244360 0.008006930
0.392358710 0.717945120 0.438209160
0.739826560 0.034652510 0.330816870
0.957459100 0.025194730 0.734069040
0.008305360 0.409288940 0.798383910
0.156424490 0.243180370 0.566594700
0.408647480 0.726001770 0.500464980
0.843334430 0.050894470 0.854518230
0.813920210 0.261463510 0.182532930
0.353201000 0.878921100 0.668443660
0.657615260 0.496860470 0.289219990
0.750356770 0.597057730 0.732121530
0.441617830 0.166449940 0.603754390
0.738310230 0.674019270 0.423043920
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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
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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.05364829 0.45662922 0.91028818
0.40958809 0.68170476 0.62560859
0.57146270 0.30612900 0.72952358
0.76768111 0.90013749 0.84422304
0.80892743 0.68070091 0.03122116
0.32248781 0.83685242 0.33196513
0.29807295 0.73920508 0.56709235
0.53300008 0.16142324 0.27588838
0.40497206 0.70124436 0.00800693
0.39235871 0.71794512 0.43820916
0.73982656 0.03465251 0.33081687
0.95745910 0.02519473 0.73406904
0.00830536 0.40928894 0.79838391
0.15642449 0.24318037 0.56659470
0.40864748 0.72600177 0.50046498
0.84333443 0.05089447 0.85451823
0.81392021 0.26146351 0.18253293
0.35320100 0.87892110 0.66844366
0.65761526 0.49686047 0.28921999
0.75035677 0.59705773 0.73212153
0.44161783 0.16644994 0.60375439
0.73831023 0.67401927 0.42304392
position of ions in cartesian coordinates (Angst):
0.25414643 2.16317591 16.72450626
1.94032937 3.22941951 11.49415648
2.70717310 1.45021573 13.40336165
3.63671269 4.26419433 15.51070730
3.83210765 3.22466400 0.57361888
1.52771183 3.96439586 6.09911566
1.41205204 3.50181405 10.41905164
2.52496529 0.76470547 5.06883099
1.91846199 3.32198387 0.14710940
1.85870915 3.40109988 8.05111173
3.50475817 0.16415830 6.07801896
4.53574227 0.11935424 13.48687430
0.03934473 1.93891222 14.66851597
0.74102504 1.15201107 10.40990844
1.93587345 3.43926640 9.19492297
3.99510290 0.24110085 15.69985836
3.85575979 1.23862324 3.35363371
1.67320850 4.16368656 12.28115494
3.11530104 2.35376220 5.31376946
3.55464262 2.82842367 13.45109316
2.09206290 0.78851831 11.09263451
3.49757490 3.19301127 7.77248441
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 931 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.2546399E+04 (-0.6971104E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12548.86526595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.49737076
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00636368
eigenvalues EBANDS = 250.57051815
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2546.39908337 eV
energy without entropy = 2546.40544704 energy(sigma->0) = 2546.40120459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1999855E+04 (-0.1920645E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12548.86526595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.49737076
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01328834
eigenvalues EBANDS = -1749.27767609
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.54396448 eV
energy without entropy = 546.55725281 energy(sigma->0) = 546.54839392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4484904E+03 (-0.4284904E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12548.86526595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.49737076
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03370350
eigenvalues EBANDS = -2197.74767474
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.05355066 eV
energy without entropy = 98.08725416 energy(sigma->0) = 98.06478516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4215258E+02 (-0.4056281E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12548.86526595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.49737076
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02491387
eigenvalues EBANDS = -2239.95886969
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.90097307 eV
energy without entropy = 55.87605920 energy(sigma->0) = 55.89266845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.2160610E+01 (-0.2133679E+01)
number of electron 169.9999825 magnetization
augmentation part 55.0045675 magnetization
Broyden mixing:
rms(total) = 0.51570E+02 rms(broyden)= 0.51569E+02
rms(prec ) = 0.51614E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12548.86526595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.49737076
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02756475
eigenvalues EBANDS = -2242.12213008
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.74036357 eV
energy without entropy = 53.71279882 energy(sigma->0) = 53.73117532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2218336E+02 (-0.1722612E+02)
number of electron 169.9999809 magnetization
augmentation part 51.2511483 magnetization
Broyden mixing:
rms(total) = 0.31113E+02 rms(broyden)= 0.31112E+02
rms(prec ) = 0.31235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3334
2.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12806.33577987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.12218729
PAW double counting = 164294.52634660 -164571.49942666
entropy T*S EENTRO = 0.01017365
eigenvalues EBANDS = -1949.68800404
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.92372085 eV
energy without entropy = 75.91354721 energy(sigma->0) = 75.92032964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2966585E+03 (-0.1664641E+03)
number of electron 169.9999945 magnetization
augmentation part 50.6181624 magnetization
Broyden mixing:
rms(total) = 0.11070E+02 rms(broyden)= 0.11063E+02
rms(prec ) = 0.13935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.1090 0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12797.85686761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.38627533
PAW double counting = 782132.33886866 -782481.72393026
entropy T*S EENTRO = 0.00760706
eigenvalues EBANDS = -2174.67498730
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.73481023 eV
energy without entropy = -220.74241729 energy(sigma->0) = -220.73734591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.2199057E+03 (-0.1186659E+03)
number of electron 169.9999906 magnetization
augmentation part 53.6776460 magnetization
Broyden mixing:
rms(total) = 0.30785E+02 rms(broyden)= 0.30784E+02
rms(prec ) = 0.31366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
1.5395 0.4882 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12744.91184306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.76284670
PAW double counting = 704956.09778093 -705304.72407382
entropy T*S EENTRO = 0.00219511
eigenvalues EBANDS = -2003.84419702
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.82906728 eV
energy without entropy = -0.83126240 energy(sigma->0) = -0.82979899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.7336372E+02 (-0.5022822E+02)
number of electron 169.9999855 magnetization
augmentation part 53.4996518 magnetization
Broyden mixing:
rms(total) = 0.53589E+01 rms(broyden)= 0.53548E+01
rms(prec ) = 0.57899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
1.7012 0.4591 0.4591 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12694.77906140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.14639714
PAW double counting = 509622.18914074 -509952.89426181
entropy T*S EENTRO = -0.03745713
eigenvalues EBANDS = -2001.87832659
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.53465483 eV
energy without entropy = 72.57211196 energy(sigma->0) = 72.54714054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5883050E+01 (-0.1060475E+02)
number of electron 169.9999851 magnetization
augmentation part 53.2278346 magnetization
Broyden mixing:
rms(total) = 0.29349E+01 rms(broyden)= 0.29327E+01
rms(prec ) = 0.33833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
1.9093 0.5981 0.5981 0.3306 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12711.35944122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.04164466
PAW double counting = 522773.85087154 -523104.99443703
entropy T*S EENTRO = 0.01960083
eigenvalues EBANDS = -1980.92875769
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.41770497 eV
energy without entropy = 78.39810415 energy(sigma->0) = 78.41117137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1289855E+02 (-0.1664170E+01)
number of electron 169.9999867 magnetization
augmentation part 52.5454395 magnetization
Broyden mixing:
rms(total) = 0.19942E+01 rms(broyden)= 0.19936E+01
rms(prec ) = 0.24260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.0533 0.6823 0.6823 0.4091 0.4091 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12731.67286808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.53816163
PAW double counting = 575762.65226963 -576095.91481196
entropy T*S EENTRO = 0.00850227
eigenvalues EBANDS = -1948.08321857
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.31625881 eV
energy without entropy = 91.30775654 energy(sigma->0) = 91.31342472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9462909E+01 (-0.9488452E+00)
number of electron 169.9999853 magnetization
augmentation part 52.1991368 magnetization
Broyden mixing:
rms(total) = 0.12959E+01 rms(broyden)= 0.12934E+01
rms(prec ) = 0.15782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.0195 0.7296 0.7296 0.4940 0.4940 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12734.55788095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.49807929
PAW double counting = 609585.36846071 -609919.83391717
entropy T*S EENTRO = -0.00622824
eigenvalues EBANDS = -1935.47757008
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.77916744 eV
energy without entropy = 100.78539569 energy(sigma->0) = 100.78124353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2165552E+01 (-0.3300334E+00)
number of electron 169.9999855 magnetization
augmentation part 52.1384752 magnetization
Broyden mixing:
rms(total) = 0.10120E+01 rms(broyden)= 0.10110E+01
rms(prec ) = 0.12783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.8247 0.8905 0.8905 0.6826 0.6826 0.3558 0.3558 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12723.31832775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.27071569
PAW double counting = 611545.14333508 -611879.43560098
entropy T*S EENTRO = -0.00880860
eigenvalues EBANDS = -1944.49481815
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.94471918 eV
energy without entropy = 102.95352778 energy(sigma->0) = 102.94765538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1287825E+01 (-0.2598988E+00)
number of electron 169.9999837 magnetization
augmentation part 51.9412268 magnetization
Broyden mixing:
rms(total) = 0.21052E+01 rms(broyden)= 0.21033E+01
rms(prec ) = 0.21674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.9122 0.8841 0.8841 0.6313 0.6313 0.3796 0.3796 0.2916 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12705.67786350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.63342801
PAW double counting = 608297.52423910 -608630.54286727
entropy T*S EENTRO = -0.02125976
eigenvalues EBANDS = -1961.47135679
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.23254368 eV
energy without entropy = 104.25380344 energy(sigma->0) = 104.23963027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1139141E+01 (-0.1097999E+01)
number of electron 169.9999830 magnetization
augmentation part 52.0646205 magnetization
Broyden mixing:
rms(total) = 0.23097E+01 rms(broyden)= 0.23082E+01
rms(prec ) = 0.25754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
1.9579 1.0198 1.0198 0.8232 0.4848 0.4848 0.3497 0.3497 0.2378 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12717.07213069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.72445760
PAW double counting = 614853.99169277 -615187.75996635
entropy T*S EENTRO = 0.02750469
eigenvalues EBANDS = -1950.60637879
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.09340312 eV
energy without entropy = 103.06589843 energy(sigma->0) = 103.08423489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1765091E+00 (-0.3443383E+00)
number of electron 169.9999849 magnetization
augmentation part 52.2648805 magnetization
Broyden mixing:
rms(total) = 0.16231E+01 rms(broyden)= 0.16221E+01
rms(prec ) = 0.18332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
2.8212 1.1489 1.1489 0.7729 0.7729 0.5102 0.5102 0.3517 0.3517 0.2296
0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12695.80330663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.03458894
PAW double counting = 631060.06187365 -631394.95215726
entropy T*S EENTRO = -0.00510027
eigenvalues EBANDS = -1969.85421010
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.26991221 eV
energy without entropy = 103.27501249 energy(sigma->0) = 103.27161230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) :-0.3196734E+01 (-0.2237382E+00)
number of electron 169.9999823 magnetization
augmentation part 51.6871578 magnetization
Broyden mixing:
rms(total) = 0.29475E+01 rms(broyden)= 0.29452E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.7506 1.0241 1.0241 0.7921 0.7921 0.5481 0.5481 0.3576 0.3576 0.2306
0.1412 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12684.61751482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.30182214
PAW double counting = 686144.10591788 -686480.38570504
entropy T*S EENTRO = -0.04347699
eigenvalues EBANDS = -1983.07608895
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.07317811 eV
energy without entropy = 100.11665510 energy(sigma->0) = 100.08767044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.4240151E+01 (-0.4530644E+00)
number of electron 169.9999832 magnetization
augmentation part 51.8111575 magnetization
Broyden mixing:
rms(total) = 0.15634E+01 rms(broyden)= 0.15624E+01
rms(prec ) = 0.19116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.8631 1.0793 1.0793 0.8056 0.8056 0.5785 0.5785 0.3524 0.3524 0.2128
0.2128 0.2376 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12692.74772206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.30525454
PAW double counting = 681758.34979029 -682094.82234301
entropy T*S EENTRO = -0.03611409
eigenvalues EBANDS = -1970.52376082
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.31332874 eV
energy without entropy = 104.34944283 energy(sigma->0) = 104.32536677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.3439893E+00 (-0.9109571E-01)
number of electron 169.9999841 magnetization
augmentation part 51.9053500 magnetization
Broyden mixing:
rms(total) = 0.29131E+00 rms(broyden)= 0.28588E+00
rms(prec ) = 0.36578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.9555 1.1905 1.1905 0.8503 0.8503 0.5659 0.5264 0.5264 0.3492 0.3492
0.2245 0.2245 0.2394 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12697.78403757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.38191692
PAW double counting = 689740.03448328 -690076.81899139
entropy T*S EENTRO = -0.03671531
eigenvalues EBANDS = -1964.90756176
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.65731805 eV
energy without entropy = 104.69403337 energy(sigma->0) = 104.66955649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1165635E-01 (-0.1488791E-01)
number of electron 169.9999842 magnetization
augmentation part 51.8941230 magnetization
Broyden mixing:
rms(total) = 0.43981E+00 rms(broyden)= 0.43934E+00
rms(prec ) = 0.44818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
2.9285 1.4328 0.9346 0.9346 0.9070 0.9070 0.5716 0.4703 0.4703 0.3449
0.3449 0.2303 0.2303 0.2402 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12701.70027245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.53699779
PAW double counting = 694947.20972514 -695283.81989051
entropy T*S EENTRO = -0.03764951
eigenvalues EBANDS = -1961.30815994
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.66897440 eV
energy without entropy = 104.70662392 energy(sigma->0) = 104.68152424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5084698E-01 (-0.2253073E-01)
number of electron 169.9999836 magnetization
augmentation part 51.7801841 magnetization
Broyden mixing:
rms(total) = 0.50304E+00 rms(broyden)= 0.50226E+00
rms(prec ) = 0.66448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.6863 2.0166 1.0130 1.0130 0.8499 0.8499 0.5910 0.4973 0.4973 0.3539
0.3539 0.2317 0.2317 0.2514 0.2234 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12705.48742821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.69057612
PAW double counting = 692958.67105923 -693294.88130350
entropy T*S EENTRO = -0.05170135
eigenvalues EBANDS = -1958.11129876
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.61812742 eV
energy without entropy = 104.66982877 energy(sigma->0) = 104.63536120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.3185867E-01 (-0.2668477E-02)
number of electron 169.9999838 magnetization
augmentation part 51.8006009 magnetization
Broyden mixing:
rms(total) = 0.35209E+00 rms(broyden)= 0.35204E+00
rms(prec ) = 0.47798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
2.5242 2.5242 1.1047 1.1047 0.7950 0.7950 0.8308 0.5261 0.5261 0.3579
0.3579 0.3185 0.3185 0.2368 0.2368 0.2390 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12705.82668324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.69913228
PAW double counting = 689637.02766410 -689972.97616673
entropy T*S EENTRO = -0.05196898
eigenvalues EBANDS = -1958.01021523
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.64998609 eV
energy without entropy = 104.70195507 energy(sigma->0) = 104.66730908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.7335231E-02 (-0.7584112E-03)
number of electron 169.9999838 magnetization
augmentation part 51.7997665 magnetization
Broyden mixing:
rms(total) = 0.29836E+00 rms(broyden)= 0.29833E+00
rms(prec ) = 0.40448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7737
2.6022 2.6022 1.1660 1.1660 0.8347 0.8347 0.7927 0.5089 0.5089 0.5608
0.4649 0.3423 0.3423 0.2350 0.2350 0.2968 0.2369 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12707.25482580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.72902184
PAW double counting = 687628.41270425 -687964.24691782
entropy T*S EENTRO = -0.05279922
eigenvalues EBANDS = -1956.71808583
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.65732132 eV
energy without entropy = 104.71012054 energy(sigma->0) = 104.67492106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1630478E-01 (-0.1711290E-01)
number of electron 169.9999840 magnetization
augmentation part 51.8623850 magnetization
Broyden mixing:
rms(total) = 0.21702E+00 rms(broyden)= 0.21602E+00
rms(prec ) = 0.24852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
2.6196 2.6196 1.1766 1.1766 0.8492 0.8492 0.7955 0.6704 0.6704 0.5005
0.5005 0.3442 0.3442 0.2347 0.2347 0.3234 0.2828 0.2367 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12708.15628407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.72447009
PAW double counting = 686456.94924800 -686792.84375435
entropy T*S EENTRO = -0.03463804
eigenvalues EBANDS = -1955.75363941
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.67362610 eV
energy without entropy = 104.70826414 energy(sigma->0) = 104.68517211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.3000195E-02 (-0.2073382E-02)
number of electron 169.9999839 magnetization
augmentation part 51.8367530 magnetization
Broyden mixing:
rms(total) = 0.48344E-01 rms(broyden)= 0.48147E-01
rms(prec ) = 0.51273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
2.6359 2.6359 1.0490 1.0490 0.8694 0.8694 0.9602 0.8620 0.8620 0.5175
0.5175 0.3940 0.3940 0.3420 0.3420 0.2348 0.2348 0.2871 0.2365 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12708.13631299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.74486880
PAW double counting = 686073.33143313 -686409.21617562
entropy T*S EENTRO = -0.04350987
eigenvalues EBANDS = -1955.79190105
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.67662629 eV
energy without entropy = 104.72013616 energy(sigma->0) = 104.69112958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.9018827E-03 (-0.1090902E-03)
number of electron 169.9999839 magnetization
augmentation part 51.8368925 magnetization
Broyden mixing:
rms(total) = 0.29187E-01 rms(broyden)= 0.29052E-01
rms(prec ) = 0.33253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.4459 2.4459 2.0016 1.0882 1.0882 0.8139 0.8139 0.8473 0.8473 0.7033
0.5129 0.5129 0.4652 0.3424 0.3424 0.3639 0.2348 0.2348 0.2841 0.2365
0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12708.17697573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.74156245
PAW double counting = 685932.81042783 -686268.74755389
entropy T*S EENTRO = -0.04475929
eigenvalues EBANDS = -1955.69520084
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.67572441 eV
energy without entropy = 104.72048371 energy(sigma->0) = 104.69064418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1913355E-02 (-0.6668711E-03)
number of electron 169.9999839 magnetization
augmentation part 51.8533072 magnetization
Broyden mixing:
rms(total) = 0.78077E-01 rms(broyden)= 0.78003E-01
rms(prec ) = 0.10125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
2.6528 2.1421 2.1421 1.1199 1.1199 1.0745 0.8346 0.8346 0.7060 0.7060
0.5118 0.5118 0.5380 0.3428 0.3428 0.2348 0.2348 0.3530 0.3530 0.2856
0.2365 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12708.11619286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.72746448
PAW double counting = 685726.50774055 -686062.49017451
entropy T*S EENTRO = -0.04113371
eigenvalues EBANDS = -1955.70211678
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.67381106 eV
energy without entropy = 104.71494477 energy(sigma->0) = 104.68752229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.6869112E-03 (-0.9330355E-04)
number of electron 169.9999839 magnetization
augmentation part 51.8509850 magnetization
Broyden mixing:
rms(total) = 0.47323E-01 rms(broyden)= 0.47301E-01
rms(prec ) = 0.62403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
2.6454 2.1011 2.1011 1.3103 1.3103 1.0650 1.0650 0.8373 0.8373 0.6524
0.5150 0.5150 0.5766 0.5766 0.2348 0.2348 0.3428 0.3428 0.3713 0.3713
0.2843 0.2365 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3419.05227320
-Hartree energ DENC = -12707.90040134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.72304962
PAW double counting = 685684.97047343 -686020.95456999
entropy T*S EENTRO = -0.04277221
eigenvalues EBANDS = -1955.90950543
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.67449797 eV
energy without entropy = 104.71727018 energy(sigma->0) = 104.68875537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------