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 0.750 0.780 0.104- 15 1.51 11 2.13 19 2.17 17 2.30 14 2.34 2 2.87 2 3.24
2 0.798 0.229 0.999- 10 1.46 15 2.20 17 2.56 3 2.70 1 2.87 4 2.99 5 3.23 1 3.24
3 0.512 0.060 0.880- 22 1.43 4 1.72 2 2.70 5 2.70 4 3.27
4 0.610 0.388 0.849- 22 0.61 3 1.72 5 1.98 8 2.46 7 2.48 13 2.53 2 2.99 3 3.27
5 0.917 0.662 0.867- 4 1.98 3 2.70 2 3.23
6 0.490 0.834 0.335- 9 1.75
7 0.619 0.587 0.725- 13 0.87 18 0.87 4 2.48
8 0.670 0.211 0.724- 20 1.60 4 2.46
9 0.501 0.201 0.322- 6 1.75
10 0.100 0.165 0.994- 2 1.46 17 1.72
11 0.893 0.660 0.209- 1 2.13
12 0.931 0.506 0.625-
13 0.454 0.653 0.737- 7 0.87 18 1.36 4 2.53
14 0.155 0.032 0.138- 15 1.19 17 1.38 1 2.34
15 0.954 0.023 0.099- 14 1.19 17 1.28 1 1.51 2 2.20
16 0.133 0.767 0.490-
17 0.181 0.948 0.066- 15 1.28 14 1.38 10 1.72 1 2.30 2 2.56
18 0.699 0.733 0.704- 7 0.87 13 1.36
19 0.357 0.554 0.120- 1 2.17
20 0.950 0.031 0.710- 8 1.60
21 0.350 0.029 0.677-
22 0.687 0.289 0.857- 4 0.61 3 1.43
-----------------------------------------------------------------------------
| |
| 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)
0.750461190 0.779504930 0.103734850
0.798422640 0.229222990 0.999452040
0.511550970 0.060281690 0.880013130
0.609646290 0.388067340 0.849385870
0.917063010 0.661995660 0.867183500
0.489943390 0.834298520 0.334885720
0.619318680 0.586571570 0.724654320
0.669781670 0.210856880 0.724355070
0.501459930 0.201125510 0.322190920
0.100070930 0.164696760 0.994217740
0.893258130 0.660388320 0.209389510
0.931284850 0.506331860 0.624961110
0.454310860 0.653045940 0.736691470
0.155344760 0.031742950 0.137799600
0.954417480 0.023213170 0.098688070
0.133287780 0.766738010 0.489921690
0.180917450 0.948320880 0.066122240
0.698992400 0.732624330 0.704169840
0.357397340 0.553511240 0.119740060
0.949948530 0.030805370 0.710476270
0.350427870 0.029055500 0.677293650
0.687070300 0.288694150 0.857146030
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)
0.75046119 0.77950493 0.10373485
0.79842264 0.22922299 0.99945204
0.51155097 0.06028169 0.88001313
0.60964629 0.38806734 0.84938587
0.91706301 0.66199566 0.86718350
0.48994339 0.83429852 0.33488572
0.61931868 0.58657157 0.72465432
0.66978167 0.21085688 0.72435507
0.50145993 0.20112551 0.32219092
0.10007093 0.16469676 0.99421774
0.89325813 0.66038832 0.20938951
0.93128485 0.50633186 0.62496111
0.45431086 0.65304594 0.73669147
0.15534476 0.03174295 0.13779960
0.95441748 0.02321317 0.09868807
0.13328778 0.76673801 0.48992169
0.18091745 0.94832088 0.06612224
0.69899240 0.73262433 0.70416984
0.35739734 0.55351124 0.11974006
0.94994853 0.03080537 0.71047627
0.35042787 0.02905550 0.67729365
0.68707030 0.28869415 0.85714603
position of ions in cartesian coordinates (Angst):
3.55513728 3.69272532 1.90589550
3.78234362 1.08589119 18.36269246
2.42335506 0.28557064 16.16827003
2.88805908 1.83837977 15.60556274
4.34437509 3.13605218 15.93255432
2.32099412 3.95229735 6.15277496
2.93387980 2.77874790 13.31389990
3.17293661 0.99888597 13.30840186
2.37555108 0.95278584 5.91953645
0.47406301 0.78021302 18.26652392
4.23160494 3.12843778 3.84706321
4.41174778 2.39863073 11.48226048
2.15219321 3.09365494 13.53505557
0.73591007 0.15037492 2.53175898
4.52133330 0.10996705 1.81317222
0.63142020 3.63224497 9.00121363
0.85705481 4.49245206 1.21484805
3.31131573 3.47063926 12.93754347
1.69308770 2.62213219 2.19995538
4.50016267 0.14593336 13.05340999
1.66007144 0.13764375 12.44375368
3.25483752 1.36762214 15.74813829
--------------------------------------------------------------------------------------------------------
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 53165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3221. 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 1362
Maximum index for augmentation-charges 926 (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 : 1170
total energy-change (2. order) : 0.2489609E+04 (-0.7104799E+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 = 3134.03986150
-Hartree energ DENC = -19094.49453776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32833187
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01614811
eigenvalues EBANDS = 181.49648846
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2489.60909325 eV
energy without entropy = 2489.62524136 energy(sigma->0) = 2489.61447595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1971239E+04 (-0.1892964E+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 = 3134.03986150
-Hartree energ DENC = -19094.49453776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32833187
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01264370
eigenvalues EBANDS = -1789.74604999
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.37005920 eV
energy without entropy = 518.38270291 energy(sigma->0) = 518.37427377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4292426E+03 (-0.4093861E+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 = 3134.03986150
-Hartree energ DENC = -19094.49453776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32833187
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02851807
eigenvalues EBANDS = -2218.97274649
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.12748834 eV
energy without entropy = 89.15600641 energy(sigma->0) = 89.13699436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3889452E+02 (-0.3739400E+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 = 3134.03986150
-Hartree energ DENC = -19094.49453776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32833187
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01758864
eigenvalues EBANDS = -2257.91337343
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.23296811 eV
energy without entropy = 50.21537947 energy(sigma->0) = 50.22710523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.1838828E+01 (-0.1824281E+01)
number of electron 169.9999947 magnetization
augmentation part 54.0042395 magnetization
Broyden mixing:
rms(total) = 0.84012E+01 rms(broyden)= 0.83973E+01
rms(prec ) = 0.87580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19094.49453776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.32833187
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01777638
eigenvalues EBANDS = -2259.75238940
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.39413987 eV
energy without entropy = 48.37636350 energy(sigma->0) = 48.38821442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.5923258E+02 (-0.2105776E+02)
number of electron 169.9999923 magnetization
augmentation part 49.5811699 magnetization
Broyden mixing:
rms(total) = 0.88987E+01 rms(broyden)= 0.88946E+01
rms(prec ) = 0.11538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
0.4646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -18985.63676134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.97121552
PAW double counting = 22852.10486922 -23121.11092757
entropy T*S EENTRO = 0.00095367
eigenvalues EBANDS = -2419.04814852
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.83844043 eV
energy without entropy = -10.83939410 energy(sigma->0) = -10.83875832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.7646024E+02 (-0.2428596E+02)
number of electron 169.9999979 magnetization
augmentation part 51.4074809 magnetization
Broyden mixing:
rms(total) = 0.43632E+01 rms(broyden)= 0.43576E+01
rms(prec ) = 0.48484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
1.6146 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19222.09226912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.06902923
PAW double counting = 26201.45573976 -26486.23215000
entropy T*S EENTRO = -0.00537195
eigenvalues EBANDS = -2086.45353380
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.62180271 eV
energy without entropy = 65.62717465 energy(sigma->0) = 65.62359336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.3110396E+02 (-0.2216091E+02)
number of electron 169.9999971 magnetization
augmentation part 51.8738479 magnetization
Broyden mixing:
rms(total) = 0.40679E+01 rms(broyden)= 0.40629E+01
rms(prec ) = 0.63177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
1.7631 0.4491 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19116.09275600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.75286312
PAW double counting = 37700.63035292 -38015.89904725
entropy T*S EENTRO = 0.00967244
eigenvalues EBANDS = -2189.76360382
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.51784000 eV
energy without entropy = 34.50816756 energy(sigma->0) = 34.51461585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1569017E+02 (-0.1542192E+02)
number of electron 169.9999917 magnetization
augmentation part 52.0569463 magnetization
Broyden mixing:
rms(total) = 0.40590E+01 rms(broyden)= 0.40507E+01
rms(prec ) = 0.52547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
1.8319 0.5448 0.2193 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19108.36356858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.13983774
PAW double counting = 40138.01803290 -40458.63314310
entropy T*S EENTRO = 0.01204118
eigenvalues EBANDS = -2176.84555055
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.20800818 eV
energy without entropy = 50.19596700 energy(sigma->0) = 50.20399445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1605997E+02 (-0.6249139E+01)
number of electron 169.9999954 magnetization
augmentation part 52.5118050 magnetization
Broyden mixing:
rms(total) = 0.24208E+01 rms(broyden)= 0.24141E+01
rms(prec ) = 0.30085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.8790 0.3899 0.3899 0.2310 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19125.38790232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.00374610
PAW double counting = 41349.95196894 -41672.52388757
entropy T*S EENTRO = -0.00316667
eigenvalues EBANDS = -2142.65314206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.26797501 eV
energy without entropy = 66.27114168 energy(sigma->0) = 66.26903057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.7031934E+01 (-0.1997258E+01)
number of electron 169.9999948 magnetization
augmentation part 52.0610328 magnetization
Broyden mixing:
rms(total) = 0.16877E+01 rms(broyden)= 0.16814E+01
rms(prec ) = 0.22014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
1.8736 0.4487 0.4487 0.2761 0.2165 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19115.33028840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.40555499
PAW double counting = 41729.97534430 -42052.44455976
entropy T*S EENTRO = 0.00712026
eigenvalues EBANDS = -2146.19362122
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.29990877 eV
energy without entropy = 73.29278850 energy(sigma->0) = 73.29753535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.1665847E+01 (-0.4034403E+00)
number of electron 169.9999941 magnetization
augmentation part 51.8757008 magnetization
Broyden mixing:
rms(total) = 0.11936E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.15172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5508
1.8781 0.5222 0.5222 0.2733 0.2733 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19106.63519958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.67968232
PAW double counting = 41635.90515485 -41958.15171489
entropy T*S EENTRO = -0.09487332
eigenvalues EBANDS = -2153.61765266
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.96575532 eV
energy without entropy = 75.06062863 energy(sigma->0) = 74.99737976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1244483E+01 (-0.2380069E+00)
number of electron 169.9999943 magnetization
augmentation part 51.7586547 magnetization
Broyden mixing:
rms(total) = 0.10010E+01 rms(broyden)= 0.99839E+00
rms(prec ) = 0.14253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
1.8949 0.5653 0.5653 0.4170 0.3260 0.2129 0.2129 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19102.29235042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.78879741
PAW double counting = 41600.65131915 -41922.86072959
entropy T*S EENTRO = -0.01197898
eigenvalues EBANDS = -2156.94517829
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.21023787 eV
energy without entropy = 76.22221685 energy(sigma->0) = 76.21423087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2695368E+00 (-0.2714725E+00)
number of electron 169.9999957 magnetization
augmentation part 51.3413353 magnetization
Broyden mixing:
rms(total) = 0.11116E+01 rms(broyden)= 0.11093E+01
rms(prec ) = 0.14302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
1.9955 0.6791 0.6791 0.6387 0.3509 0.2589 0.2021 0.2021 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19087.44556629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.82543629
PAW double counting = 41738.76980627 -42061.56564184
entropy T*S EENTRO = -0.08188662
eigenvalues EBANDS = -2170.90273175
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.47977465 eV
energy without entropy = 76.56166127 energy(sigma->0) = 76.50707019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.3888000E+00 (-0.2226311E+00)
number of electron 169.9999952 magnetization
augmentation part 51.5971484 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
2.1875 0.8073 0.8073 0.6420 0.3990 0.3990 0.2650 0.2051 0.2051 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19082.46168651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.50141957
PAW double counting = 42325.06640793 -42649.85594118
entropy T*S EENTRO = 0.00339650
eigenvalues EBANDS = -2173.26538024
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.86857466 eV
energy without entropy = 76.86517816 energy(sigma->0) = 76.86744249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1442268E+00 (-0.3073152E+00)
number of electron 169.9999942 magnetization
augmentation part 51.6542773 magnetization
Broyden mixing:
rms(total) = 0.95341E+00 rms(broyden)= 0.94900E+00
rms(prec ) = 0.13113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
2.2515 0.9001 0.9001 0.6279 0.4913 0.4913 0.2683 0.2683 0.2073 0.2073
0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19071.21691352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.30859480
PAW double counting = 42982.48366023 -43309.04872924
entropy T*S EENTRO = -0.00637133
eigenvalues EBANDS = -2182.38779811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.01280142 eV
energy without entropy = 77.01917275 energy(sigma->0) = 77.01492520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.2225343E+00 (-0.1611201E+00)
number of electron 169.9999955 magnetization
augmentation part 51.5503366 magnetization
Broyden mixing:
rms(total) = 0.57028E+00 rms(broyden)= 0.56722E+00
rms(prec ) = 0.69254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.3689 1.1174 1.1174 0.6125 0.6125 0.4990 0.3640 0.2839 0.2839 0.2087
0.2087 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19068.38124002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.23396562
PAW double counting = 43127.48041244 -43454.52329907
entropy T*S EENTRO = -0.04243718
eigenvalues EBANDS = -2184.41242469
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.23533569 eV
energy without entropy = 77.27777286 energy(sigma->0) = 77.24948141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5140735E-02 (-0.5851728E-01)
number of electron 169.9999950 magnetization
augmentation part 51.3376510 magnetization
Broyden mixing:
rms(total) = 0.88642E+00 rms(broyden)= 0.88570E+00
rms(prec ) = 0.11316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.3587 1.1184 1.1184 0.6266 0.6266 0.5591 0.3922 0.3922 0.2675 0.2675
0.2078 0.2078 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.99590872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.22644709
PAW double counting = 43127.00943616 -43453.99701083
entropy T*S EENTRO = -0.06529845
eigenvalues EBANDS = -2193.81754742
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.24047642 eV
energy without entropy = 77.30577487 energy(sigma->0) = 77.26224257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1033243E+00 (-0.6659577E-01)
number of electron 169.9999948 magnetization
augmentation part 51.4033076 magnetization
Broyden mixing:
rms(total) = 0.42368E+00 rms(broyden)= 0.41852E+00
rms(prec ) = 0.55316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.7494 1.5804 0.7581 0.7581 0.6523 0.6523 0.4093 0.3563 0.3563 0.2798
0.2798 0.2081 0.2081 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.82428962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.16945184
PAW double counting = 43081.60269035 -43408.66606649
entropy T*S EENTRO = -0.03242403
eigenvalues EBANDS = -2193.78591992
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.34380072 eV
energy without entropy = 77.37622474 energy(sigma->0) = 77.35460873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2246955E-01 (-0.7373490E-02)
number of electron 169.9999949 magnetization
augmentation part 51.4733662 magnetization
Broyden mixing:
rms(total) = 0.50958E+00 rms(broyden)= 0.50914E+00
rms(prec ) = 0.64425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
2.5103 1.7192 1.0097 0.6527 0.6527 0.7233 0.3777 0.3777 0.3652 0.3652
0.2769 0.2769 0.2082 0.2082 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19056.51211860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.02725402
PAW double counting = 43217.47827074 -43545.14523293
entropy T*S EENTRO = -0.02784532
eigenvalues EBANDS = -2195.37935533
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.32133117 eV
energy without entropy = 77.34917649 energy(sigma->0) = 77.33061295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.5131649E-01 (-0.9111245E-02)
number of electron 169.9999950 magnetization
augmentation part 51.4583505 magnetization
Broyden mixing:
rms(total) = 0.25543E+00 rms(broyden)= 0.25494E+00
rms(prec ) = 0.31246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.5611 1.7791 1.0622 0.7377 0.7377 0.5742 0.5742 0.4143 0.4143 0.3580
0.3580 0.2804 0.2804 0.2081 0.2081 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.42573951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.06723456
PAW double counting = 43105.46360709 -43432.83191310
entropy T*S EENTRO = -0.04160790
eigenvalues EBANDS = -2193.73929206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.37264766 eV
energy without entropy = 77.41425556 energy(sigma->0) = 77.38651696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.9924505E-02 (-0.7049773E-02)
number of electron 169.9999952 magnetization
augmentation part 51.4179106 magnetization
Broyden mixing:
rms(total) = 0.23933E+00 rms(broyden)= 0.23760E+00
rms(prec ) = 0.30427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.5713 1.6200 1.6200 0.7863 0.7863 0.6648 0.6648 0.4106 0.4106 0.3745
0.3745 0.2081 0.2081 0.2842 0.2842 0.2809 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.17517242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.09268303
PAW double counting = 43103.27054313 -43430.61459213
entropy T*S EENTRO = -0.05676948
eigenvalues EBANDS = -2194.03432757
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.36272315 eV
energy without entropy = 77.41949263 energy(sigma->0) = 77.38164631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3031425E-03 (-0.8903880E-03)
number of electron 169.9999951 magnetization
augmentation part 51.4463140 magnetization
Broyden mixing:
rms(total) = 0.18147E+00 rms(broyden)= 0.18136E+00
rms(prec ) = 0.22487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.9235 1.6703 1.6703 0.8361 0.8361 0.6519 0.6519 0.4481 0.4481 0.3964
0.3964 0.3992 0.2081 0.2081 0.2838 0.2838 0.3047 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.57693149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.09068553
PAW double counting = 43128.86094630 -43456.26675296
entropy T*S EENTRO = -0.05443246
eigenvalues EBANDS = -2193.57084720
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.36302630 eV
energy without entropy = 77.41745876 energy(sigma->0) = 77.38117045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.5514381E-02 (-0.6755659E-03)
number of electron 169.9999951 magnetization
augmentation part 51.4489193 magnetization
Broyden mixing:
rms(total) = 0.52522E-01 rms(broyden)= 0.52009E-01
rms(prec ) = 0.63592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
2.5324 1.9851 1.9851 0.7618 0.7618 0.6364 0.6364 0.7103 0.4443 0.4443
0.5293 0.3902 0.3902 0.2081 0.2081 0.2846 0.2846 0.3047 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.05539457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.07755434
PAW double counting = 43151.16064045 -43478.62750492
entropy T*S EENTRO = -0.05253140
eigenvalues EBANDS = -2194.01458182
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.36854068 eV
energy without entropy = 77.42107208 energy(sigma->0) = 77.38605114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2002843E-02 (-0.1502456E-03)
number of electron 169.9999951 magnetization
augmentation part 51.4537111 magnetization
Broyden mixing:
rms(total) = 0.26022E-01 rms(broyden)= 0.25825E-01
rms(prec ) = 0.31720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.7438 1.9758 1.6405 1.0119 1.0119 0.6645 0.6645 0.6540 0.6540 0.4422
0.4422 0.3857 0.3857 0.3901 0.2081 0.2081 0.2845 0.2845 0.3035 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3134.03986150
-Hartree energ DENC = -19058.41022100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.08053942
PAW double counting = 43124.20418170 -43451.60389793
entropy T*S EENTRO = -0.05140501
eigenvalues EBANDS = -2193.73301793
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.36653784 eV
energy without entropy = 77.41794285 energy(sigma->0) = 77.38367284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------