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 2023.05.14 00:06:15
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 0.313 0.029 0.447- 14 2.31 5 3.29
2 0.734 0.043 0.247- 5 1.72 11 2.54 3 2.73 3 2.88 6 3.05 6 3.31 5 3.38
3 0.503 0.525 0.303- 11 0.36 5 1.69 19 2.38 6 2.49 2 2.73 2 2.88 5 3.24
4 0.874 0.512 0.754- 18 1.24 9 1.42 16 1.70 7 2.51 12 2.55
5 0.422 0.196 0.275- 3 1.69 2 1.72 11 1.98 6 2.37 3 3.24 1 3.29 2 3.38
6 0.147 0.507 0.203- 19 1.03 5 2.37 11 2.48 3 2.49 10 2.56 2 3.05 2 3.31
7 0.477 0.161 0.755- 4 2.51
8 0.897 0.893 0.635-
9 0.627 0.525 0.798- 12 1.19 4 1.42
10 0.379 0.173 0.111- 22 0.65 15 0.90 6 2.56
11 0.512 0.596 0.297- 3 0.36 5 1.98 6 2.48 2 2.54
12 0.415 0.434 0.823- 9 1.19 4 2.55
13 0.964 0.554 0.512-
14 0.251 0.334 0.544- 1 2.31
15 0.567 0.171 0.107- 10 0.90 22 0.92
16 0.742 0.436 0.670- 4 1.70
17 0.914 0.121 0.557-
18 0.089 0.630 0.778- 4 1.24
19 0.263 0.690 0.198- 6 1.03 3 2.38
20 0.465 0.946 0.655-
21 0.729 0.799 0.856-
22 0.422 0.293 0.097- 10 0.65 15 0.92
-----------------------------------------------------------------------------
| |
| 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)
0.313197890 0.028874310 0.446601600
0.733882690 0.042828550 0.246674200
0.502613040 0.524727930 0.302910860
0.874054600 0.511518850 0.753770140
0.422327600 0.195702450 0.274853890
0.147002020 0.506866170 0.202850440
0.477141560 0.161300510 0.755078640
0.896714720 0.893449590 0.634779570
0.626709640 0.525393880 0.797651500
0.378676840 0.173339520 0.110691680
0.512208020 0.595752370 0.296795420
0.415094230 0.433810360 0.823307610
0.963760710 0.554158570 0.512380340
0.251280820 0.333841650 0.543552180
0.567316630 0.171282550 0.107296180
0.742174270 0.435771070 0.669937740
0.914108350 0.120813800 0.557104060
0.088705830 0.629531810 0.777819200
0.262830930 0.690178240 0.197570910
0.465452900 0.946073160 0.654734440
0.728998980 0.798613050 0.856490240
0.421735540 0.293462140 0.097270970
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)
0.31319789 0.02887431 0.44660160
0.73388269 0.04282855 0.24667420
0.50261304 0.52472793 0.30291086
0.87405460 0.51151885 0.75377014
0.42232760 0.19570245 0.27485389
0.14700202 0.50686617 0.20285044
0.47714156 0.16130051 0.75507864
0.89671472 0.89344959 0.63477957
0.62670964 0.52539388 0.79765150
0.37867684 0.17333952 0.11069168
0.51220802 0.59575237 0.29679542
0.41509423 0.43381036 0.82330761
0.96376071 0.55415857 0.51238034
0.25128082 0.33384165 0.54355218
0.56731663 0.17128255 0.10729618
0.74217427 0.43577107 0.66993774
0.91410835 0.12081380 0.55710406
0.08870583 0.62953181 0.77781920
0.26283093 0.69017824 0.19757091
0.46545290 0.94607316 0.65473444
0.72899898 0.79861305 0.85649024
0.42173554 0.29346214 0.09727097
position of ions in cartesian coordinates (Angst):
1.48370297 0.13678540 8.20530401
3.47660045 0.20289041 4.53208587
2.38101368 2.48577788 5.56530853
4.14063263 2.42320290 13.84883788
2.00067987 0.92709535 5.04982456
0.69638826 2.40116190 3.72692245
2.26034840 0.76412407 13.87287863
4.24797974 4.23251194 11.66265269
2.96889278 2.48893267 14.65505957
1.79389443 0.82115611 2.03371167
2.42646769 2.82223983 5.45295102
1.96641344 2.05507680 15.12643312
4.56559470 2.62519877 9.41384102
1.19038509 1.58149803 9.98655375
2.68753205 0.81141169 1.97132696
3.51587990 2.06436522 12.30860531
4.33037806 0.57232759 10.23553919
0.42022347 2.98226216 14.29068548
1.24510108 3.26956067 3.62992291
2.20497606 4.48180400 12.02927873
3.45346500 3.78324564 15.73608962
1.99787512 1.39020939 1.78713619
--------------------------------------------------------------------------------------------------------
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 53160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. 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 1350
Maximum index for augmentation-charges 925 (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 : 1296
total energy-change (2. order) : 0.4118849E+04 (-0.7417821E+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 = 1841.85183493
-Hartree energ DENC = -15809.53546383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.92431387
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00464166
eigenvalues EBANDS = -197.64225384
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4118.84888675 eV
energy without entropy = 4118.85352842 energy(sigma->0) = 4118.85043398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2116798E+04 (-0.2037632E+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 = 1841.85183493
-Hartree energ DENC = -15809.53546383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.92431387
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00534965
eigenvalues EBANDS = -2314.45068065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2002.05045126 eV
energy without entropy = 2002.04510161 energy(sigma->0) = 2002.04866805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.4769088E+03 (-0.4576977E+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 = 1841.85183493
-Hartree energ DENC = -15809.53546383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.92431387
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02072744
eigenvalues EBANDS = -2791.33337981
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1525.14167500 eV
energy without entropy = 1525.16240244 energy(sigma->0) = 1525.14858415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4288420E+02 (-0.4099088E+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 = 1841.85183493
-Hartree energ DENC = -15809.53546383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.92431387
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02304986
eigenvalues EBANDS = -2834.26135407
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1482.25747804 eV
energy without entropy = 1482.23442819 energy(sigma->0) = 1482.24979476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.2080567E+01 (-0.2070996E+01)
number of electron 170.0000221 magnetization
augmentation part 54.6447726 magnetization
Broyden mixing:
rms(total) = 0.24174E+03 rms(broyden)= 0.24174E+03
rms(prec ) = 0.24175E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15809.53546383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.92431387
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01958308
eigenvalues EBANDS = -2836.33845413
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1480.17691120 eV
energy without entropy = 1480.15732812 energy(sigma->0) = 1480.17038351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2647426E+02 (-0.2718573E+02)
number of electron 170.0000183 magnetization
augmentation part 48.9294970 magnetization
Broyden mixing:
rms(total) = 0.14490E+03 rms(broyden)= 0.14490E+03
rms(prec ) = 0.14512E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4814
2.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16115.67557478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.60105442
PAW double counting = 3856780.89267074 -3857098.02278044
entropy T*S EENTRO = -0.00636370
eigenvalues EBANDS = -2452.83016532
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.65117294 eV
energy without entropy = 1506.65753663 energy(sigma->0) = 1506.65329417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.3339076E+04 (-0.2916442E+04)
number of electron 170.0000271 magnetization
augmentation part 27.9919823 magnetization
Broyden mixing:
rms(total) = 0.20489E+03 rms(broyden)= 0.20489E+03
rms(prec ) = 0.20911E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
1.6167 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16846.53170656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.75772873
PAW double counting = 23408405.82903559-23408910.30520963
entropy T*S EENTRO = -0.00456158
eigenvalues EBANDS = -4855.86287633
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1832.42525777 eV
energy without entropy = -1832.42069619 energy(sigma->0) = -1832.42373725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.3674773E+04 (-0.1951135E+04)
number of electron 170.0000224 magnetization
augmentation part 56.9657184 magnetization
Broyden mixing:
rms(total) = 0.37834E+02 rms(broyden)= 0.37833E+02
rms(prec ) = 0.38351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
1.6957 0.4469 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15463.74504968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.78688857
PAW double counting = 13782806.96155908-13783212.75798901
entropy T*S EENTRO = 0.00944945
eigenvalues EBANDS = -2648.59968594
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1842.34750448 eV
energy without entropy = 1842.33805503 energy(sigma->0) = 1842.34435466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.3079063E+03 (-0.4750036E+03)
number of electron 170.0000244 magnetization
augmentation part 55.6788145 magnetization
Broyden mixing:
rms(total) = 0.96606E+01 rms(broyden)= 0.96585E+01
rms(prec ) = 0.10502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
1.8632 0.5815 0.5815 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15649.80845329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.39995124
PAW double counting = 12844552.25530820-12844991.21485659
entropy T*S EENTRO = -0.00619339
eigenvalues EBANDS = -2744.87685643
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1534.44123176 eV
energy without entropy = 1534.44742515 energy(sigma->0) = 1534.44329623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1174526E+02 (-0.6564652E+02)
number of electron 170.0000246 magnetization
augmentation part 54.0517757 magnetization
Broyden mixing:
rms(total) = 0.10899E+02 rms(broyden)= 0.10896E+02
rms(prec ) = 0.11692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
1.8450 0.6110 0.6110 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15829.76570544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.30818512
PAW double counting = 13464746.48410435-13465185.70878409
entropy T*S EENTRO = -0.02595121
eigenvalues EBANDS = -2585.28820895
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1522.69597181 eV
energy without entropy = 1522.72192301 energy(sigma->0) = 1522.70462221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1685387E+02 (-0.6676597E+01)
number of electron 170.0000200 magnetization
augmentation part 53.2632689 magnetization
Broyden mixing:
rms(total) = 0.81666E+01 rms(broyden)= 0.81640E+01
rms(prec ) = 0.87674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
1.8514 0.6893 0.6893 0.4114 0.4114 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15932.23511000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.53298772
PAW double counting = 13523565.79939600-13524003.61225748
entropy T*S EENTRO = -0.00106443
eigenvalues EBANDS = -2471.62643740
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1539.54984643 eV
energy without entropy = 1539.55091086 energy(sigma->0) = 1539.55020124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1375293E+02 (-0.4046827E+01)
number of electron 170.0000256 magnetization
augmentation part 52.4406922 magnetization
Broyden mixing:
rms(total) = 0.86932E+01 rms(broyden)= 0.86915E+01
rms(prec ) = 0.92141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.8266 0.7795 0.7795 0.4690 0.4690 0.2240 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -15985.40920911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.37813365
PAW double counting = 13612735.46552904-13613170.14120250
entropy T*S EENTRO = -0.00513364
eigenvalues EBANDS = -2410.67766903
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1553.30278042 eV
energy without entropy = 1553.30791407 energy(sigma->0) = 1553.30449164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.9339783E+01 (-0.4719273E+01)
number of electron 170.0000211 magnetization
augmentation part 51.9175033 magnetization
Broyden mixing:
rms(total) = 0.80537E+01 rms(broyden)= 0.80515E+01
rms(prec ) = 0.81397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.7776 0.7860 0.7860 0.4456 0.4456 0.2765 0.2765 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16040.56039987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.86518495
PAW double counting = 13607750.54360319-13608183.94687054
entropy T*S EENTRO = 0.04079953
eigenvalues EBANDS = -2349.99208567
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1562.64256361 eV
energy without entropy = 1562.60176408 energy(sigma->0) = 1562.62896377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1731276E+01 (-0.4880334E+00)
number of electron 170.0000203 magnetization
augmentation part 51.7166685 magnetization
Broyden mixing:
rms(total) = 0.54166E+01 rms(broyden)= 0.54157E+01
rms(prec ) = 0.55407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
1.7613 0.8220 0.8220 0.4508 0.4508 0.3450 0.3450 0.2215 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16042.40004370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.88244931
PAW double counting = 13376371.29847014-13376804.42064038
entropy T*S EENTRO = -0.02992950
eigenvalues EBANDS = -2346.64879808
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1564.37383980 eV
energy without entropy = 1564.40376930 energy(sigma->0) = 1564.38381630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1080515E+01 (-0.4735555E+00)
number of electron 170.0000220 magnetization
augmentation part 51.6332378 magnetization
Broyden mixing:
rms(total) = 0.35386E+01 rms(broyden)= 0.35375E+01
rms(prec ) = 0.36688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.7525 0.8382 0.8382 0.4882 0.4882 0.4833 0.4833 0.2320 0.2320 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16050.01776602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.06652567
PAW double counting = 13319101.69613993-13319533.72800398
entropy T*S EENTRO = 0.02855048
eigenvalues EBANDS = -2339.28342302
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1565.45435508 eV
energy without entropy = 1565.42580460 energy(sigma->0) = 1565.44483826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1587404E+01 (-0.9198227E-01)
number of electron 170.0000216 magnetization
augmentation part 51.3227810 magnetization
Broyden mixing:
rms(total) = 0.22834E+01 rms(broyden)= 0.22826E+01
rms(prec ) = 0.23145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
1.7035 0.8069 0.8069 0.5691 0.5691 0.6960 0.4152 0.4152 0.2315 0.2315
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16071.42564345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.90457549
PAW double counting = 13347031.33130748-13347463.22402387
entropy T*S EENTRO = -0.02894191
eigenvalues EBANDS = -2317.20784697
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.04175880 eV
energy without entropy = 1567.07070071 energy(sigma->0) = 1567.05140610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5224131E+00 (-0.1992454E+00)
number of electron 170.0000224 magnetization
augmentation part 51.3965980 magnetization
Broyden mixing:
rms(total) = 0.19670E+01 rms(broyden)= 0.19660E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
1.7306 0.8188 0.8188 0.6357 0.6357 0.6245 0.4608 0.4608 0.2407 0.2407
0.1993 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16067.09332136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.01022667
PAW double counting = 13312984.50783486-13313415.58035564
entropy T*S EENTRO = 0.00671166
eigenvalues EBANDS = -2323.02408253
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1566.51934569 eV
energy without entropy = 1566.51263403 energy(sigma->0) = 1566.51710847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.2128307E+00 (-0.7845892E-01)
number of electron 170.0000227 magnetization
augmentation part 51.3867619 magnetization
Broyden mixing:
rms(total) = 0.19816E+01 rms(broyden)= 0.19811E+01
rms(prec ) = 0.20607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
1.7575 0.9550 0.9550 0.8512 0.8512 0.6108 0.5129 0.5129 0.3939 0.3005
0.2336 0.2336 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16068.21888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.98643332
PAW double counting = 13384894.72869324-13385326.28064852
entropy T*S EENTRO = -0.02479485
eigenvalues EBANDS = -2321.15095672
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1566.73217639 eV
energy without entropy = 1566.75697124 energy(sigma->0) = 1566.74044134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3487860E+00 (-0.2230105E+00)
number of electron 170.0000208 magnetization
augmentation part 51.5051535 magnetization
Broyden mixing:
rms(total) = 0.31898E+01 rms(broyden)= 0.31894E+01
rms(prec ) = 0.32952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
1.8901 1.2287 1.2287 1.0427 1.0427 0.6900 0.6900 0.5001 0.5001 0.3479
0.2362 0.2362 0.1829 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16069.56518016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.02033207
PAW double counting = 13521482.28519004-13521913.76446432
entropy T*S EENTRO = -0.01501160
eigenvalues EBANDS = -2320.26980766
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1566.38339039 eV
energy without entropy = 1566.39840199 energy(sigma->0) = 1566.38839426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.9889552E+00 (-0.4630579E+00)
number of electron 170.0000210 magnetization
augmentation part 51.6765714 magnetization
Broyden mixing:
rms(total) = 0.82198E+01 rms(broyden)= 0.82194E+01
rms(prec ) = 0.82674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.0659 1.3739 1.3739 0.9192 0.9192 0.7141 0.7141 0.5347 0.5347 0.4142
0.3409 0.2363 0.2363 0.1832 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16075.59024042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.05966585
PAW double counting = 13861659.99027282-13862092.94830469
entropy T*S EENTRO = -0.04307467
eigenvalues EBANDS = -2313.76621574
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1565.39443516 eV
energy without entropy = 1565.43750983 energy(sigma->0) = 1565.40879339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.9773447E+00 (-0.1914307E+00)
number of electron 170.0000196 magnetization
augmentation part 51.5554047 magnetization
Broyden mixing:
rms(total) = 0.71207E+01 rms(broyden)= 0.71205E+01
rms(prec ) = 0.71590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
2.1358 1.8326 1.0507 0.8644 0.8644 0.7441 0.7441 0.5842 0.5842 0.3896
0.3896 0.3311 0.2359 0.2359 0.2238 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16093.74772678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.53566797
PAW double counting = 13820555.56844085-13820988.17836930
entropy T*S EENTRO = -0.02185247
eigenvalues EBANDS = -2295.47671241
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1566.37177988 eV
energy without entropy = 1566.39363234 energy(sigma->0) = 1566.37906403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.6061984E+00 (-0.5441630E-01)
number of electron 170.0000216 magnetization
augmentation part 51.5141555 magnetization
Broyden mixing:
rms(total) = 0.55345E+01 rms(broyden)= 0.55343E+01
rms(prec ) = 0.55671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.0421 2.0421 0.8506 0.8506 0.8088 0.8088 0.8761 0.6639 0.6639 0.4571
0.4571 0.3001 0.2360 0.2360 0.1833 0.2313 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16100.60054037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.58422581
PAW double counting = 13699299.30549793-13699731.31929827
entropy T*S EENTRO = -0.05240360
eigenvalues EBANDS = -2288.63183520
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1566.97797832 eV
energy without entropy = 1567.03038192 energy(sigma->0) = 1566.99544619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.4440184E+00 (-0.4985057E-01)
number of electron 170.0000209 magnetization
augmentation part 51.4235750 magnetization
Broyden mixing:
rms(total) = 0.35630E+01 rms(broyden)= 0.35629E+01
rms(prec ) = 0.35849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.3568 1.3638 1.3638 0.8665 0.8665 0.8675 0.8675 0.6603 0.6603 0.4685
0.4685 0.3749 0.3473 0.2362 0.2362 0.1834 0.2346 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16104.40857014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.61427885
PAW double counting = 13571448.36223330-13571880.02468487
entropy T*S EENTRO = -0.05803144
eigenvalues EBANDS = -2284.75556099
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.42199672 eV
energy without entropy = 1567.48002816 energy(sigma->0) = 1567.44134053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.3509698E-01 (-0.2877021E-01)
number of electron 170.0000213 magnetization
augmentation part 51.3700356 magnetization
Broyden mixing:
rms(total) = 0.32979E+01 rms(broyden)= 0.32978E+01
rms(prec ) = 0.33214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.3768 1.3882 1.3882 0.8919 0.8919 0.8883 0.8883 0.6697 0.6697 0.4872
0.4872 0.3699 0.3583 0.2362 0.2362 0.1834 0.2450 0.2357 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16107.45581201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.66634557
PAW double counting = 13582580.45850595-13583012.23850698
entropy T*S EENTRO = -0.06802837
eigenvalues EBANDS = -2281.66793645
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.38689974 eV
energy without entropy = 1567.45492811 energy(sigma->0) = 1567.40957586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1471050E+00 (-0.8501382E-02)
number of electron 170.0000214 magnetization
augmentation part 51.3735432 magnetization
Broyden mixing:
rms(total) = 0.31129E+01 rms(broyden)= 0.31129E+01
rms(prec ) = 0.31308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.2845 1.3797 1.3797 0.9502 0.9502 0.9306 0.9306 0.6735 0.6735 0.5922
0.5922 0.4141 0.4141 0.2362 0.2362 0.3022 0.2724 0.1833 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16109.42258102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.66036378
PAW double counting = 13557277.41175263-13557709.18565847
entropy T*S EENTRO = -0.06975229
eigenvalues EBANDS = -2279.55245191
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.53400475 eV
energy without entropy = 1567.60375704 energy(sigma->0) = 1567.55725551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.6858004E-01 (-0.5959463E-02)
number of electron 170.0000214 magnetization
augmentation part 51.3254669 magnetization
Broyden mixing:
rms(total) = 0.24195E+01 rms(broyden)= 0.24195E+01
rms(prec ) = 0.24348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.1894 1.3633 1.3633 1.1319 1.1319 1.0068 1.0068 0.7568 0.7568 0.6376
0.6376 0.4531 0.4531 0.3304 0.3304 0.2362 0.2362 0.2796 0.2278 0.1833
0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16111.81624982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.71060381
PAW double counting = 13511188.07586392-13511619.66183903
entropy T*S EENTRO = -0.07036328
eigenvalues EBANDS = -2277.32776282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.60258479 eV
energy without entropy = 1567.67294807 energy(sigma->0) = 1567.62603922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1104100E+00 (-0.1502415E-01)
number of electron 170.0000217 magnetization
augmentation part 51.2922818 magnetization
Broyden mixing:
rms(total) = 0.13824E+01 rms(broyden)= 0.13823E+01
rms(prec ) = 0.13931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.2494 1.4363 1.4363 1.3028 1.3028 0.9698 0.9698 0.7909 0.7909 0.6702
0.6702 0.5000 0.5000 0.4059 0.4059 0.3361 0.2362 0.2362 0.2558 0.2315
0.1833 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16116.79592241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.77139716
PAW double counting = 13418634.59563913-13419065.89108087
entropy T*S EENTRO = -0.06430839
eigenvalues EBANDS = -2272.59506184
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.71299481 eV
energy without entropy = 1567.77730319 energy(sigma->0) = 1567.73443094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.4139896E-02 (-0.6452450E-02)
number of electron 170.0000216 magnetization
augmentation part 51.2762835 magnetization
Broyden mixing:
rms(total) = 0.83046E+00 rms(broyden)= 0.83037E+00
rms(prec ) = 0.85030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.3223 1.6574 1.6574 1.2873 1.2873 0.9529 0.9529 0.8131 0.8131 0.7232
0.7232 0.5603 0.5603 0.4446 0.4446 0.3438 0.3438 0.2362 0.2362 0.2701
0.1833 0.2290 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1841.85183493
-Hartree energ DENC = -16119.26084446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.80298754
PAW double counting = 13376318.72913166-13376749.93019781
entropy T*S EENTRO = -0.05840468
eigenvalues EBANDS = -2270.26614936
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.70885491 eV
energy without entropy = 1567.76725959 energy(sigma->0) = 1567.72832314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------