vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:52:12
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 0.956 0.907 0.055- 18 1.37 6 2.96
2 0.072 0.464 0.851- 6 1.89 14 2.07 9 2.13 13 2.19
3 0.294 0.452 0.529- 16 1.43 17 2.09 19 2.56 4 3.10
4 0.469 0.439 0.691- 8 0.77 12 0.85 15 1.07 20 1.94 21 1.98 14 2.00 3 3.10
5 0.026 0.160 0.280- 7 1.86
6 0.967 0.143 0.906- 13 1.33 2 1.89 1 2.96
7 0.936 0.348 0.366- 10 1.41 5 1.86
8 0.331 0.353 0.689- 4 0.77 15 1.08 12 1.48
9 0.301 0.630 0.941- 2 2.13
10 0.669 0.297 0.397- 7 1.41 19 1.43 11 1.68
11 0.591 0.626 0.369- 19 0.90 10 1.68
12 0.514 0.601 0.675- 4 0.85 20 1.29 8 1.48 15 1.67
13 0.916 0.877 0.886- 6 1.33 2 2.19
14 0.127 0.582 0.744- 4 2.00 2 2.07
15 0.502 0.254 0.659- 4 1.07 8 1.08 12 1.67
16 0.081 0.367 0.478- 3 1.43
17 0.590 0.751 0.495- 19 1.67 3 2.09
18 0.231 0.982 0.042- 1 1.37
19 0.586 0.578 0.416- 11 0.90 10 1.43 17 1.67 3 2.56
20 0.350 0.805 0.655- 12 1.29 4 1.94
21 0.698 0.422 0.781- 4 1.98
22 0.708 0.723 0.630-
-----------------------------------------------------------------------------
| |
| 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)
0.955865410 0.907256530 0.055182720
0.071926680 0.464070950 0.851416730
0.293645410 0.451875630 0.528833970
0.468513040 0.438728570 0.691351420
0.026428830 0.160190620 0.280201840
0.967491660 0.142569050 0.906156690
0.936489170 0.348113750 0.366190790
0.331437300 0.353386530 0.688617520
0.300910380 0.629935680 0.941372500
0.668739410 0.296553040 0.396972960
0.590998390 0.625640760 0.368903080
0.513650830 0.600587270 0.674832670
0.915610480 0.876660430 0.886259570
0.127441870 0.582436850 0.743828000
0.502018590 0.254349140 0.658639910
0.081068900 0.367365620 0.478046330
0.589912940 0.750575700 0.495119550
0.230740460 0.982035190 0.041989930
0.586424980 0.577581030 0.416141210
0.349781300 0.805012570 0.655223890
0.698148850 0.421710930 0.780999160
0.707834770 0.723153760 0.630139010
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)
0.95586541 0.90725653 0.05518272
0.07192668 0.46407095 0.85141673
0.29364541 0.45187563 0.52883397
0.46851304 0.43872857 0.69135142
0.02642883 0.16019062 0.28020184
0.96749166 0.14256905 0.90615669
0.93648917 0.34811375 0.36619079
0.33143730 0.35338653 0.68861752
0.30091038 0.62993568 0.94137250
0.66873941 0.29655304 0.39697296
0.59099839 0.62564076 0.36890308
0.51365083 0.60058727 0.67483267
0.91561048 0.87666043 0.88625957
0.12744187 0.58243685 0.74382800
0.50201859 0.25434914 0.65863991
0.08106890 0.36736562 0.47804633
0.58991294 0.75057570 0.49511955
0.23074046 0.98203519 0.04198993
0.58642498 0.57758103 0.41614121
0.34978130 0.80501257 0.65522389
0.69814885 0.42171093 0.78099916
0.70783477 0.72315376 0.63013901
position of ions in cartesian coordinates (Angst):
4.52819253 4.29791914 1.01385887
0.34073610 2.19842939 15.64287524
1.39107759 2.14065687 9.71613961
2.21947277 2.07837569 12.70203372
0.12520050 0.75886622 5.14808116
4.58326922 0.67538808 16.64859939
4.43640205 1.64910882 6.72793550
1.57010798 1.67408741 12.65180443
1.42549372 2.98417540 17.29561101
3.16799914 1.40485182 7.29348892
2.79971894 2.96382920 6.77776775
2.43330267 2.84514406 12.39853869
4.33749406 4.15297716 16.28303438
0.60372655 2.75916062 13.66617333
2.37819761 1.20492055 12.10103299
0.38404527 1.74031013 8.78303049
2.79457687 3.55567975 9.09671266
1.09307986 4.65216584 0.77147091
2.77805347 2.73615729 7.64566258
1.65700846 3.81356190 12.03827128
3.30731960 1.99775854 14.34911013
3.35320442 3.42577461 11.57739280
--------------------------------------------------------------------------------------------------------
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 53156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3212. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 930 (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 : 1242
total energy-change (2. order) : 0.2884226E+04 (-0.7277873E+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 = -1246.50588943
-Hartree energ DENC = -14107.62368901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43600276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00196022
eigenvalues EBANDS = -45.33328826
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2884.22627314 eV
energy without entropy = 2884.22823336 energy(sigma->0) = 2884.22692655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2111109E+04 (-0.2024016E+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 = -1246.50588943
-Hartree energ DENC = -14107.62368901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43600276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01151275
eigenvalues EBANDS = -2156.43244129
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.11756757 eV
energy without entropy = 773.12908032 energy(sigma->0) = 773.12140516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4744733E+03 (-0.4561754E+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 = -1246.50588943
-Hartree energ DENC = -14107.62368901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43600276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00678953
eigenvalues EBANDS = -2630.91045666
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.64427542 eV
energy without entropy = 298.65106496 energy(sigma->0) = 298.64653860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4688993E+02 (-0.4526748E+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 = -1246.50588943
-Hartree energ DENC = -14107.62368901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43600276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01570445
eigenvalues EBANDS = -2677.82287804
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.75434802 eV
energy without entropy = 251.73864357 energy(sigma->0) = 251.74911321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1985120E+01 (-0.1954164E+01)
number of electron 170.0000361 magnetization
augmentation part 55.4998196 magnetization
Broyden mixing:
rms(total) = 0.13111E+03 rms(broyden)= 0.13111E+03
rms(prec ) = 0.13113E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14107.62368901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43600276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03329831
eigenvalues EBANDS = -2679.82559220
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.76922772 eV
energy without entropy = 249.73592941 energy(sigma->0) = 249.75812828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6852286E+02 (-0.1827649E+02)
number of electron 170.0000228 magnetization
augmentation part 52.3370741 magnetization
Broyden mixing:
rms(total) = 0.41671E+02 rms(broyden)= 0.41670E+02
rms(prec ) = 0.41755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
1.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14539.88921383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.53575044
PAW double counting = 1072653.24503854 -1072966.30022196
entropy T*S EENTRO = 0.02143140
eigenvalues EBANDS = -2132.65530040
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.29209186 eV
energy without entropy = 318.27066045 energy(sigma->0) = 318.28494806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.7509917E+02 (-0.5176167E+02)
number of electron 170.0000321 magnetization
augmentation part 52.1038860 magnetization
Broyden mixing:
rms(total) = 0.57042E+02 rms(broyden)= 0.57041E+02
rms(prec ) = 0.57364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
2.6036 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14154.64978386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.16471088
PAW double counting = 2215826.94045651 -2216203.10815025
entropy T*S EENTRO = -0.03920321
eigenvalues EBANDS = -2525.44971777
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 243.19291996 eV
energy without entropy = 243.23212317 energy(sigma->0) = 243.20598770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.4571195E+02 (-0.7289869E+02)
number of electron 170.0000322 magnetization
augmentation part 53.2117999 magnetization
Broyden mixing:
rms(total) = 0.12042E+02 rms(broyden)= 0.12038E+02
rms(prec ) = 0.12784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.5764 0.8074 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14377.52599304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.58917953
PAW double counting = 4368230.13188715 -4368652.62848482
entropy T*S EENTRO = 0.00651750
eigenvalues EBANDS = -2208.00284508
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.90486891 eV
energy without entropy = 288.89835141 energy(sigma->0) = 288.90269641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3468259E+02 (-0.1672323E+02)
number of electron 170.0000287 magnetization
augmentation part 53.0312436 magnetization
Broyden mixing:
rms(total) = 0.67454E+01 rms(broyden)= 0.67416E+01
rms(prec ) = 0.69068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
2.4863 0.7627 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14272.60503328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.72248426
PAW double counting = 4449899.20509977 -4450316.43252304
entropy T*S EENTRO = -0.00851791
eigenvalues EBANDS = -2284.62865672
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.58746074 eV
energy without entropy = 323.59597866 energy(sigma->0) = 323.59030005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.4637919E+01 (-0.5219951E+01)
number of electron 170.0000309 magnetization
augmentation part 53.0544477 magnetization
Broyden mixing:
rms(total) = 0.53994E+01 rms(broyden)= 0.53987E+01
rms(prec ) = 0.54698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
2.4832 0.7635 0.3784 0.3784 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14300.21899619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.63239891
PAW double counting = 4305968.62781738 -4306383.04566452
entropy T*S EENTRO = 0.03688917
eigenvalues EBANDS = -2256.14167222
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.22538019 eV
energy without entropy = 328.18849103 energy(sigma->0) = 328.21308380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1915591E+00 (-0.3811075E+00)
number of electron 170.0000307 magnetization
augmentation part 53.0003584 magnetization
Broyden mixing:
rms(total) = 0.59643E+01 rms(broyden)= 0.59643E+01
rms(prec ) = 0.60205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.4885 0.7426 0.4083 0.4083 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14302.06624707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.70282619
PAW double counting = 4313637.66401187 -4314052.10920039
entropy T*S EENTRO = 0.01138212
eigenvalues EBANDS = -2254.50355930
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.03382109 eV
energy without entropy = 328.02243897 energy(sigma->0) = 328.03002705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1018474E+01 (-0.9539614E-01)
number of electron 170.0000314 magnetization
augmentation part 52.9213191 magnetization
Broyden mixing:
rms(total) = 0.48037E+01 rms(broyden)= 0.48036E+01
rms(prec ) = 0.49179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.4821 0.4900 0.7052 0.4274 0.4274 0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14300.62417922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.86566374
PAW double counting = 4392214.91365264 -4392630.09845786
entropy T*S EENTRO = 0.04976352
eigenvalues EBANDS = -2256.42570329
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.01534720 eV
energy without entropy = 326.96558368 energy(sigma->0) = 326.99875936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.2305887E+01 (-0.6137345E+00)
number of electron 170.0000335 magnetization
augmentation part 52.6829594 magnetization
Broyden mixing:
rms(total) = 0.78424E+01 rms(broyden)= 0.78419E+01
rms(prec ) = 0.80837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.4593 0.9299 0.6029 0.6029 0.4174 0.3703 0.3703 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14296.54037237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.84779095
PAW double counting = 4342267.29346405 -4342682.24130645
entropy T*S EENTRO = -0.02589332
eigenvalues EBANDS = -2262.95882991
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.70946060 eV
energy without entropy = 324.73535393 energy(sigma->0) = 324.71809171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9659084E+00 (-0.1747787E+01)
number of electron 170.0000319 magnetization
augmentation part 53.0854531 magnetization
Broyden mixing:
rms(total) = 0.66623E+01 rms(broyden)= 0.66617E+01
rms(prec ) = 0.67558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.6126 1.1097 1.1097 0.8357 0.4327 0.4327 0.4931 0.4009 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14282.53269619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.33181045
PAW double counting = 4249584.03984174 -4250000.13185011
entropy T*S EENTRO = 0.03040890
eigenvalues EBANDS = -2274.39675344
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.67536901 eV
energy without entropy = 325.64496011 energy(sigma->0) = 325.66523271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2878642E+00 (-0.8920340E+00)
number of electron 170.0000319 magnetization
augmentation part 52.7873753 magnetization
Broyden mixing:
rms(total) = 0.95397E+01 rms(broyden)= 0.95395E+01
rms(prec ) = 0.96149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
2.3907 1.1151 1.1151 1.1149 0.4999 0.4999 0.5528 0.5528 0.3847 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14356.34527744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.15975834
PAW double counting = 4835706.56939611 -4836120.63850387
entropy T*S EENTRO = -0.05647030
eigenvalues EBANDS = -2204.06027728
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.96323321 eV
energy without entropy = 326.01970351 energy(sigma->0) = 325.98205664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2873671E+01 (-0.1349185E+01)
number of electron 170.0000298 magnetization
augmentation part 52.4194192 magnetization
Broyden mixing:
rms(total) = 0.18869E+02 rms(broyden)= 0.18869E+02
rms(prec ) = 0.18903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
2.1031 1.7989 1.0317 1.0317 0.6063 0.6063 0.4296 0.4296 0.4450 0.3435
0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14429.31579921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.96167965
PAW double counting = 5161868.50389066 -5162277.14695778
entropy T*S EENTRO = -0.03638670
eigenvalues EBANDS = -2142.21147201
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.08956227 eV
energy without entropy = 323.12594897 energy(sigma->0) = 323.10169117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1732307E+01 (-0.2469756E+00)
number of electron 170.0000300 magnetization
augmentation part 52.4030281 magnetization
Broyden mixing:
rms(total) = 0.19329E+02 rms(broyden)= 0.19329E+02
rms(prec ) = 0.19358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
2.0933 2.0933 0.9920 0.9920 0.6553 0.6553 0.4287 0.4287 0.4798 0.4798
0.3802 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14426.26918949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.09835926
PAW double counting = 5151605.81587251 -5152014.41099089
entropy T*S EENTRO = -0.03366996
eigenvalues EBANDS = -2143.71312003
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.82186906 eV
energy without entropy = 324.85553902 energy(sigma->0) = 324.83309238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1030853E+01 (-0.1772194E+00)
number of electron 170.0000288 magnetization
augmentation part 52.2208194 magnetization
Broyden mixing:
rms(total) = 0.18212E+02 rms(broyden)= 0.18212E+02
rms(prec ) = 0.18241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
2.2137 2.2137 0.8976 0.8976 0.9857 0.9857 0.4605 0.4605 0.5176 0.5176
0.3970 0.3505 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14446.55930105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.59609238
PAW double counting = 5054399.24068947 -5054807.39934950
entropy T*S EENTRO = -0.06119889
eigenvalues EBANDS = -2123.29881787
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.85272219 eV
energy without entropy = 325.91392108 energy(sigma->0) = 325.87312182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3165139E+01 (-0.2371540E+00)
number of electron 170.0000287 magnetization
augmentation part 52.2833151 magnetization
Broyden mixing:
rms(total) = 0.14457E+02 rms(broyden)= 0.14457E+02
rms(prec ) = 0.14476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
2.5042 1.8600 1.1982 1.1982 0.8061 0.8061 0.7734 0.7734 0.4629 0.4629
0.4830 0.3691 0.3691 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14431.73853809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.12369481
PAW double counting = 4915137.83142373 -4915547.29462609
entropy T*S EENTRO = -0.04672609
eigenvalues EBANDS = -2133.19197472
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.01786121 eV
energy without entropy = 329.06458729 energy(sigma->0) = 329.03343657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.9464085E+00 (-0.9675444E-01)
number of electron 170.0000284 magnetization
augmentation part 52.2853314 magnetization
Broyden mixing:
rms(total) = 0.12349E+02 rms(broyden)= 0.12349E+02
rms(prec ) = 0.12369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
2.6783 1.7868 1.3560 1.3560 0.7809 0.7809 0.8194 0.8194 0.4570 0.4570
0.4663 0.3880 0.3880 0.1428 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14422.36090255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.81707349
PAW double counting = 4898702.35327995 -4899113.57170119
entropy T*S EENTRO = -0.05161077
eigenvalues EBANDS = -2139.55647685
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.96426974 eV
energy without entropy = 330.01588051 energy(sigma->0) = 329.98147333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.5798762E+00 (-0.3538433E-01)
number of electron 170.0000286 magnetization
augmentation part 52.2843322 magnetization
Broyden mixing:
rms(total) = 0.11201E+02 rms(broyden)= 0.11201E+02
rms(prec ) = 0.11216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.7328 1.5743 1.5743 1.7663 0.7916 0.7916 0.8413 0.8413 0.4537 0.4537
0.4503 0.4503 0.4676 0.3678 0.3678 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14420.39493239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.69318249
PAW double counting = 4878635.56809135 -4879047.29840975
entropy T*S EENTRO = -0.04843744
eigenvalues EBANDS = -2140.30995597
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.54414595 eV
energy without entropy = 330.59258339 energy(sigma->0) = 330.56029176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.9173222E+00 (-0.1073536E+00)
number of electron 170.0000280 magnetization
augmentation part 52.3018403 magnetization
Broyden mixing:
rms(total) = 0.94916E+01 rms(broyden)= 0.94916E+01
rms(prec ) = 0.95108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
2.5355 1.8079 1.8079 1.7457 0.8336 0.8336 0.8885 0.8885 0.4578 0.4578
0.5768 0.5768 0.4939 0.3720 0.3594 0.1428 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1246.50588943
-Hartree energ DENC = -14412.67336580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.36968422
PAW double counting = 4788201.68017442 -4788613.89558437
entropy T*S EENTRO = -0.03576944
eigenvalues EBANDS = -2146.31827856
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.46146813 eV
energy without entropy = 331.49723757 energy(sigma->0) = 331.47339128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------