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 22:57:44
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 0.566 0.263 0.893- 7 1.18 12 1.42 10 2.32 6 2.95 5 3.05 6 3.08
2 0.325 0.721 0.761- 5 1.64 17 2.06 15 2.10
3 0.921 0.851 0.349- 9 1.40 14 1.59 4 1.68 11 2.39
4 0.717 0.829 0.424- 18 1.31 3 1.68 14 1.80 20 1.89 16 2.39 9 2.53
5 0.161 0.417 0.770- 17 0.94 15 1.61 2 1.64 7 2.16 1 3.05
6 0.083 0.130 0.988- 10 1.11 8 2.45 1 2.95 1 3.08
7 0.519 0.252 0.830- 1 1.18 12 1.57 5 2.16
8 0.956 0.744 0.905- 6 2.45
9 0.796 0.030 0.298- 3 1.40 14 1.59 4 2.53
10 0.984 0.307 0.957- 6 1.11 1 2.32
11 0.176 0.600 0.258- 3 2.39
12 0.793 0.111 0.861- 1 1.42 7 1.57
13 0.596 0.689 0.213- 19 1.70
14 0.599 0.792 0.331- 3 1.59 9 1.59 4 1.80
15 0.443 0.311 0.730- 5 1.61 2 2.10
16 0.767 0.248 0.495- 18 1.36 4 2.39
17 0.078 0.435 0.816- 5 0.94 2 2.06
18 0.772 0.963 0.485- 4 1.31 16 1.36
19 0.863 0.450 0.207- 13 1.70
20 0.364 0.775 0.469- 4 1.89
21 0.807 0.486 0.605-
22 0.334 0.293 0.334-
-----------------------------------------------------------------------------
| |
| 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)
0.565594410 0.263431010 0.892827450
0.325047940 0.721177270 0.760657410
0.921191840 0.851316430 0.349441870
0.716835940 0.829282760 0.423925080
0.161270220 0.417309110 0.770248620
0.082597130 0.130326080 0.988077690
0.519212410 0.252476350 0.829853660
0.956382830 0.743783600 0.905359700
0.795973680 0.030137550 0.297694380
0.984048600 0.307347270 0.957208380
0.176288950 0.599630400 0.257903580
0.793105930 0.111244660 0.860693590
0.596340400 0.688891050 0.213317920
0.599317750 0.791708260 0.331071170
0.442602390 0.311432140 0.729789740
0.767160070 0.247570550 0.495275770
0.077575930 0.434561530 0.816279140
0.772212420 0.963017810 0.484779540
0.863139800 0.450238550 0.206652850
0.364273140 0.774568010 0.469494880
0.807204080 0.485536330 0.604769670
0.333835910 0.293443900 0.334164340
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)
0.56559441 0.26343101 0.89282745
0.32504794 0.72117727 0.76065741
0.92119184 0.85131643 0.34944187
0.71683594 0.82928276 0.42392508
0.16127022 0.41730911 0.77024862
0.08259713 0.13032608 0.98807769
0.51921241 0.25247635 0.82985366
0.95638283 0.74378360 0.90535970
0.79597368 0.03013755 0.29769438
0.98404860 0.30734727 0.95720838
0.17628895 0.59963040 0.25790358
0.79310593 0.11124466 0.86069359
0.59634040 0.68889105 0.21331792
0.59931775 0.79170826 0.33107117
0.44260239 0.31143214 0.72978974
0.76716007 0.24757055 0.49527577
0.07757593 0.43456153 0.81627914
0.77221242 0.96301781 0.48477954
0.86313980 0.45023855 0.20665285
0.36427314 0.77456801 0.46949488
0.80720408 0.48553633 0.60476967
0.33383591 0.29344390 0.33416434
position of ions in cartesian coordinates (Angst):
2.67937343 1.24794382 16.40370446
1.53983985 3.41641145 13.97537604
4.36393447 4.03291578 6.42021161
3.39584539 3.92853634 7.78867375
0.76398058 1.97690593 14.15159304
0.39128491 0.61738983 18.15371426
2.45964937 1.19604864 15.24670213
4.53064369 3.52350373 16.63395648
3.77074224 0.14276971 5.46946740
4.66170391 1.45598700 17.58655984
0.83512835 2.84061111 4.73840058
3.75715693 0.52699599 15.81331676
2.82502549 3.26346290 3.91923895
2.83913000 3.75053579 6.08269115
2.09672702 1.47533813 13.40825174
3.63424438 1.17280854 9.09958286
0.36749813 2.05863530 14.99730073
3.65817873 4.56207538 8.90673814
4.08892628 2.13290158 3.79678322
1.72566022 3.66933780 8.62591675
3.82394367 2.30011669 11.11128800
1.58147084 1.39012298 6.13952122
--------------------------------------------------------------------------------------------------------
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 53157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3213. 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 1352
Maximum index for augmentation-charges 932 (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 : 1218
total energy-change (2. order) : 0.2703279E+04 (-0.7109293E+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 = -1941.66343940
-Hartree energ DENC = -13728.42248185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.55596641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01053458
eigenvalues EBANDS = 96.54334292
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2703.27901996 eV
energy without entropy = 2703.26848538 energy(sigma->0) = 2703.27550843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2113066E+04 (-0.2026024E+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 = -1941.66343940
-Hartree energ DENC = -13728.42248185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.55596641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03509581
eigenvalues EBANDS = -2016.47717225
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.21287439 eV
energy without entropy = 590.24797021 energy(sigma->0) = 590.22457300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.4686660E+03 (-0.4482679E+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 = -1941.66343940
-Hartree energ DENC = -13728.42248185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.55596641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01864623
eigenvalues EBANDS = -2485.19690757
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.54688111 eV
energy without entropy = 121.52823488 energy(sigma->0) = 121.54066570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4424106E+02 (-0.4319768E+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 = -1941.66343940
-Hartree energ DENC = -13728.42248185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.55596641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04039548
eigenvalues EBANDS = -2529.45971402
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.30582392 eV
energy without entropy = 77.26542843 energy(sigma->0) = 77.29235876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1996757E+01 (-0.1988614E+01)
number of electron 170.0000091 magnetization
augmentation part 54.3759227 magnetization
Broyden mixing:
rms(total) = 0.25776E+02 rms(broyden)= 0.25775E+02
rms(prec ) = 0.25885E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13728.42248185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.55596641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03956000
eigenvalues EBANDS = -2531.45563598
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.30906648 eV
energy without entropy = 75.26950648 energy(sigma->0) = 75.29587981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3890401E+02 (-0.2026116E+02)
number of electron 169.9999970 magnetization
augmentation part 50.7563484 magnetization
Broyden mixing:
rms(total) = 0.13132E+02 rms(broyden)= 0.13129E+02
rms(prec ) = 0.13701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
1.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -14114.06089191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.56998909
PAW double counting = 61388.26357547 -61706.26358658
entropy T*S EENTRO = 0.04544768
eigenvalues EBANDS = -2054.51851065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.21308079 eV
energy without entropy = 114.16763311 energy(sigma->0) = 114.19793156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.3293155E+03 (-0.2627780E+03)
number of electron 170.0000137 magnetization
augmentation part 48.8320177 magnetization
Broyden mixing:
rms(total) = 0.10568E+02 rms(broyden)= 0.10563E+02
rms(prec ) = 0.16001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.0511 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13768.75025410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.84925661
PAW double counting = 137138.84553419 -137527.44620515
entropy T*S EENTRO = -0.02129943
eigenvalues EBANDS = -2656.75647960
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.10238979 eV
energy without entropy = -215.08109036 energy(sigma->0) = -215.09528998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2870102E+03 (-0.1305648E+03)
number of electron 170.0000137 magnetization
augmentation part 51.5712110 magnetization
Broyden mixing:
rms(total) = 0.10172E+02 rms(broyden)= 0.10168E+02
rms(prec ) = 0.10803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
1.4910 0.4607 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13803.17890938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.88087808
PAW double counting = 177354.28761203 -177781.23434298
entropy T*S EENTRO = -0.00608190
eigenvalues EBANDS = -2289.01839479
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.90781876 eV
energy without entropy = 71.91390066 energy(sigma->0) = 71.90984606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5323486E+02 (-0.3356298E+02)
number of electron 170.0000077 magnetization
augmentation part 51.4660830 magnetization
Broyden mixing:
rms(total) = 0.35231E+01 rms(broyden)= 0.35188E+01
rms(prec ) = 0.42276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
1.6754 0.5603 0.5603 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13835.78146481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.29199593
PAW double counting = 144187.55326154 -144599.76463568
entropy T*S EENTRO = -0.03917919
eigenvalues EBANDS = -2220.29435482
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.14268066 eV
energy without entropy = 125.18185986 energy(sigma->0) = 125.15574039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.7675595E+01 (-0.6857994E+01)
number of electron 170.0000088 magnetization
augmentation part 51.1582728 magnetization
Broyden mixing:
rms(total) = 0.41418E+01 rms(broyden)= 0.41390E+01
rms(prec ) = 0.45418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
1.8622 0.5907 0.5907 0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13877.95812243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.10756645
PAW double counting = 152165.08147107 -152582.52839915
entropy T*S EENTRO = 0.07115332
eigenvalues EBANDS = -2167.13245113
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.81827582 eV
energy without entropy = 132.74712250 energy(sigma->0) = 132.79455805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.7206579E+01 (-0.2412010E+01)
number of electron 170.0000042 magnetization
augmentation part 50.5417175 magnetization
Broyden mixing:
rms(total) = 0.32705E+01 rms(broyden)= 0.32677E+01
rms(prec ) = 0.34234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.8956 0.5586 0.5586 0.3160 0.3160 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13895.54803991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.87532774
PAW double counting = 162537.73716434 -162960.54509968
entropy T*S EENTRO = -0.02291390
eigenvalues EBANDS = -2137.64864152
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.02485478 eV
energy without entropy = 140.04776868 energy(sigma->0) = 140.03249275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1307194E+01 (-0.3254359E+00)
number of electron 170.0000056 magnetization
augmentation part 50.6256604 magnetization
Broyden mixing:
rms(total) = 0.30476E+01 rms(broyden)= 0.30474E+01
rms(prec ) = 0.32011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.0595 0.6324 0.6324 0.5100 0.5100 0.2688 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13885.32187911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.60490924
PAW double counting = 165444.54781007 -165869.05755133
entropy T*S EENTRO = -0.05015067
eigenvalues EBANDS = -2144.56814692
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.33204897 eV
energy without entropy = 141.38219964 energy(sigma->0) = 141.34876586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4870667E+00 (-0.7040448E+00)
number of electron 170.0000035 magnetization
augmentation part 50.4564257 magnetization
Broyden mixing:
rms(total) = 0.24030E+01 rms(broyden)= 0.24004E+01
rms(prec ) = 0.26976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.1630 0.7457 0.7457 0.5487 0.5487 0.2946 0.2946 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13883.72695099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.07089229
PAW double counting = 178033.40656035 -178462.92820749
entropy T*S EENTRO = -0.02891225
eigenvalues EBANDS = -2140.15132396
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.81911565 eV
energy without entropy = 141.84802790 energy(sigma->0) = 141.82875307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.9358334E+00 (-0.1636615E+01)
number of electron 170.0000057 magnetization
augmentation part 50.7850028 magnetization
Broyden mixing:
rms(total) = 0.16133E+01 rms(broyden)= 0.16107E+01
rms(prec ) = 0.17309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.2925 0.9030 0.9030 0.5843 0.5843 0.3662 0.2736 0.2736 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13880.93803906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.61448538
PAW double counting = 185094.45464679 -185526.71018440
entropy T*S EENTRO = 0.02131667
eigenvalues EBANDS = -2138.86433398
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.75494909 eV
energy without entropy = 142.73363242 energy(sigma->0) = 142.74784354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.9051159E+00 (-0.1318319E+00)
number of electron 170.0000061 magnetization
augmentation part 50.6640897 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.12514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.5298 1.0997 1.0997 0.6029 0.6029 0.4056 0.4056 0.2784 0.2784 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13878.43677039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.65318004
PAW double counting = 193313.68618499 -193747.29628317
entropy T*S EENTRO = 0.00765610
eigenvalues EBANDS = -2139.13096029
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.66006497 eV
energy without entropy = 143.65240887 energy(sigma->0) = 143.65751294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2718328E+00 (-0.1312464E+00)
number of electron 170.0000066 magnetization
augmentation part 50.5794716 magnetization
Broyden mixing:
rms(total) = 0.70169E+00 rms(broyden)= 0.70061E+00
rms(prec ) = 0.84561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.7088 1.1593 1.1593 0.6539 0.6539 0.5324 0.5324 0.2721 0.2721 0.2553
0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13878.53042464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.60254590
PAW double counting = 201545.63623353 -201980.84106205
entropy T*S EENTRO = -0.00695684
eigenvalues EBANDS = -2137.10549586
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.93189774 eV
energy without entropy = 143.93885458 energy(sigma->0) = 143.93421668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2567770E+00 (-0.1671534E+00)
number of electron 170.0000056 magnetization
augmentation part 50.4891690 magnetization
Broyden mixing:
rms(total) = 0.54778E+00 rms(broyden)= 0.54367E+00
rms(prec ) = 0.63598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.6657 1.3197 0.8250 0.8250 0.6646 0.6646 0.4521 0.2855 0.2855 0.2648
0.2468 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13882.31068947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.64193987
PAW double counting = 206465.30403561 -206900.69188353
entropy T*S EENTRO = -0.00740737
eigenvalues EBANDS = -2132.92437806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.18867474 eV
energy without entropy = 144.19608211 energy(sigma->0) = 144.19114386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.1096273E+00 (-0.7336868E-01)
number of electron 170.0000063 magnetization
augmentation part 50.4336526 magnetization
Broyden mixing:
rms(total) = 0.31812E+00 rms(broyden)= 0.31697E+00
rms(prec ) = 0.40371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.6790 1.2355 0.9055 0.9055 0.6643 0.6643 0.4406 0.3915 0.3915 0.2704
0.2704 0.1988 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13879.17206975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.58475954
PAW double counting = 206953.95630675 -207388.99968826
entropy T*S EENTRO = -0.05970992
eigenvalues EBANDS = -2136.18835402
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.29830202 eV
energy without entropy = 144.35801194 energy(sigma->0) = 144.31820532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.3220812E-02 (-0.6669760E-01)
number of electron 170.0000062 magnetization
augmentation part 50.5622146 magnetization
Broyden mixing:
rms(total) = 0.24809E+00 rms(broyden)= 0.24654E+00
rms(prec ) = 0.33730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
2.8576 1.5351 1.5351 0.7649 0.7649 0.6556 0.6556 0.4113 0.4113 0.2798
0.2798 0.2674 0.2015 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13879.73409496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.58137264
PAW double counting = 206159.49928579 -206594.57176336
entropy T*S EENTRO = 0.02252467
eigenvalues EBANDS = -2135.67285965
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.30152283 eV
energy without entropy = 144.27899816 energy(sigma->0) = 144.29401461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7864584E-02 (-0.2378422E-01)
number of electron 170.0000057 magnetization
augmentation part 50.4341492 magnetization
Broyden mixing:
rms(total) = 0.29850E+00 rms(broyden)= 0.29654E+00
rms(prec ) = 0.35516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
3.1109 1.4115 1.4115 0.8803 0.8803 0.6448 0.6448 0.4375 0.4375 0.2783
0.2783 0.2941 0.2271 0.2059 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13885.00288402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.76171763
PAW double counting = 206947.25545249 -207382.42393754
entropy T*S EENTRO = -0.03035053
eigenvalues EBANDS = -2130.44339748
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.29365825 eV
energy without entropy = 144.32400878 energy(sigma->0) = 144.30377509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.5469415E-01 (-0.1574719E-01)
number of electron 170.0000058 magnetization
augmentation part 50.4525719 magnetization
Broyden mixing:
rms(total) = 0.10246E+00 rms(broyden)= 0.10118E+00
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.9271 1.7684 1.1720 1.1720 0.7335 0.7335 0.6547 0.6547 0.4512 0.3395
0.3395 0.2800 0.2800 0.2317 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13882.39614217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.69572108
PAW double counting = 208378.75320755 -208813.87240896
entropy T*S EENTRO = -0.03005911
eigenvalues EBANDS = -2132.97902368
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.34835240 eV
energy without entropy = 144.37841151 energy(sigma->0) = 144.35837210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.1025190E-01 (-0.6773831E-02)
number of electron 170.0000060 magnetization
augmentation part 50.4893711 magnetization
Broyden mixing:
rms(total) = 0.12735E+00 rms(broyden)= 0.12693E+00
rms(prec ) = 0.16369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.8134 1.9202 1.1208 1.1208 0.8948 0.8948 0.6541 0.6541 0.4088 0.4088
0.2790 0.2790 0.3042 0.3042 0.2278 0.2017 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13882.77794796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.67363740
PAW double counting = 207835.71316081 -208270.43232658
entropy T*S EENTRO = -0.01203890
eigenvalues EBANDS = -2133.00344196
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.33810049 eV
energy without entropy = 144.35013940 energy(sigma->0) = 144.34211346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.1019866E-01 (-0.2078823E-02)
number of electron 170.0000059 magnetization
augmentation part 50.4599440 magnetization
Broyden mixing:
rms(total) = 0.45475E-01 rms(broyden)= 0.45248E-01
rms(prec ) = 0.53973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
2.8385 2.3034 1.2440 1.2440 0.8434 0.8434 0.6601 0.6601 0.6837 0.4236
0.4236 0.2800 0.2800 0.2976 0.2976 0.2327 0.2025 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13883.54498555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.70288159
PAW double counting = 207516.48798193 -207951.03857411
entropy T*S EENTRO = -0.02692387
eigenvalues EBANDS = -2132.40913854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.34829916 eV
energy without entropy = 144.37522303 energy(sigma->0) = 144.35727378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.5540043E-03 (-0.5131967E-03)
number of electron 170.0000059 magnetization
augmentation part 50.4489324 magnetization
Broyden mixing:
rms(total) = 0.39690E-01 rms(broyden)= 0.39594E-01
rms(prec ) = 0.45269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
2.7775 2.7775 1.3494 1.3494 0.9641 0.9641 0.6533 0.6533 0.6155 0.6155
0.4047 0.4047 0.2797 0.2797 0.3031 0.3031 0.2318 0.2023 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1941.66343940
-Hartree energ DENC = -13884.03297449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.72864876
PAW double counting = 207512.68507010 -207947.09846552
entropy T*S EENTRO = -0.03002038
eigenvalues EBANDS = -2132.08157100
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.34774515 eV
energy without entropy = 144.37776554 energy(sigma->0) = 144.35775195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------