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 23:32:38
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 0.868 0.619 0.574- 16 1.59 13 2.17 5 2.89
2 0.288 0.411 0.368- 11 0.66 14 1.51 18 1.67 15 2.14 4 3.10
3 0.298 0.112 0.049- 17 2.15 9 2.30 6 2.62
4 0.841 0.836 0.311- 21 1.77 2 3.10
5 0.454 0.038 0.615- 12 1.66 20 1.70 16 2.25 13 2.43 1 2.89
6 0.107 0.423 0.943- 22 1.31 8 1.65 17 1.88 7 1.95 3 2.62
7 0.952 0.079 0.900- 6 1.95
8 0.996 0.752 0.946- 17 1.08 6 1.65
9 0.879 0.313 0.086- 3 2.30
10 0.013 0.625 0.177-
11 0.336 0.527 0.352- 2 0.66 14 1.15 18 1.27
12 0.273 0.896 0.683- 5 1.66
13 0.897 0.066 0.548- 1 2.17 5 2.43
14 0.408 0.479 0.294- 11 1.15 15 1.50 2 1.51
15 0.217 0.268 0.259- 14 1.50 2 2.14
16 0.578 0.579 0.615- 1 1.59 5 2.25
17 0.098 0.755 0.999- 8 1.08 6 1.88 3 2.15
18 0.319 0.753 0.390- 11 1.27 2 1.67
19 0.248 0.668 0.784-
20 0.359 0.293 0.675- 5 1.70
21 0.592 0.828 0.240- 4 1.77
22 0.380 0.402 0.934- 6 1.31
-----------------------------------------------------------------------------
| |
| 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)
0.867830000 0.619315290 0.573520750
0.288112390 0.410902460 0.367994550
0.298240160 0.111635200 0.049386310
0.841261570 0.836038680 0.311204210
0.454068600 0.038096530 0.614962130
0.106783220 0.422691170 0.942655830
0.952049110 0.078570160 0.899888720
0.995505220 0.752056420 0.945819160
0.879337480 0.312642570 0.086420510
0.012644990 0.625187550 0.177320620
0.335521210 0.526665940 0.352438550
0.273142380 0.895751090 0.682963210
0.896580240 0.065515690 0.548334100
0.408480920 0.478596680 0.294202380
0.216946050 0.267882850 0.258957920
0.577677440 0.578767090 0.615327500
0.098132210 0.754532330 0.998608070
0.319290600 0.752653500 0.389774920
0.247809380 0.667631970 0.784096490
0.359386950 0.292657050 0.675146710
0.591637510 0.828339480 0.239730540
0.380304390 0.401610880 0.934297950
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)
0.86783000 0.61931529 0.57352075
0.28811239 0.41090246 0.36799455
0.29824016 0.11163520 0.04938631
0.84126157 0.83603868 0.31120421
0.45406860 0.03809653 0.61496213
0.10678322 0.42269117 0.94265583
0.95204911 0.07857016 0.89988872
0.99550522 0.75205642 0.94581916
0.87933748 0.31264257 0.08642051
0.01264499 0.62518755 0.17732062
0.33552121 0.52666594 0.35243855
0.27314238 0.89575109 0.68296321
0.89658024 0.06551569 0.54833410
0.40848092 0.47859668 0.29420238
0.21694605 0.26788285 0.25895792
0.57767744 0.57876709 0.61532750
0.09813221 0.75453233 0.99860807
0.31929060 0.75265350 0.38977492
0.24780938 0.66763197 0.78409649
0.35938695 0.29265705 0.67514671
0.59163751 0.82833948 0.23973054
0.38030439 0.40161088 0.93429795
position of ions in cartesian coordinates (Angst):
4.11114502 2.93386374 10.53715909
1.36486618 1.94655590 6.76107555
1.41284416 0.52884608 0.90736282
3.98528320 3.96054096 5.71768026
2.15104556 0.18047355 11.29855162
0.50586094 2.00240220 17.31918933
4.51011369 0.37220806 16.53343948
4.71597701 3.56269432 17.37730843
4.16565906 1.48107227 1.58778329
0.05990273 2.96168222 3.25786919
1.58945456 2.49495876 6.47526889
1.29394920 4.24341477 12.54791915
4.24734267 0.31036551 10.07441082
1.93508441 2.26724169 5.40530972
1.02773201 1.26903339 4.75777171
2.73661401 2.74177597 11.30526448
0.46487877 3.57442337 18.34718640
1.51256578 3.56552285 7.16124106
1.17393994 3.16275290 14.40601663
1.70251302 1.38639546 12.40430847
2.80274663 3.92406777 4.40451168
1.80160458 1.90253917 17.16563200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3213. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 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 : 1206
total energy-change (2. order) : 0.2680248E+04 (-0.7081790E+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 = -6351.55604406
-Hartree energ DENC = -9359.01322591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39184276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02104284
eigenvalues EBANDS = 123.14882310
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2680.24753602 eV
energy without entropy = 2680.22649318 energy(sigma->0) = 2680.24052174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1994656E+04 (-0.1911725E+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 = -6351.55604406
-Hartree energ DENC = -9359.01322591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39184276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00697530
eigenvalues EBANDS = -1871.47941444
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 685.59128034 eV
energy without entropy = 685.59825564 energy(sigma->0) = 685.59360544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4325678E+03 (-0.4133340E+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 = -6351.55604406
-Hartree energ DENC = -9359.01322591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39184276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00201654
eigenvalues EBANDS = -2304.05625377
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.02343284 eV
energy without entropy = 253.02141630 energy(sigma->0) = 253.02276066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4013607E+02 (-0.3857638E+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 = -6351.55604406
-Hartree energ DENC = -9359.01322591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39184276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02280617
eigenvalues EBANDS = -2344.21311043
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.88736582 eV
energy without entropy = 212.86455964 energy(sigma->0) = 212.87976376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.1518586E+01 (-0.1498165E+01)
number of electron 170.0000194 magnetization
augmentation part 56.5697902 magnetization
Broyden mixing:
rms(total) = 0.78279E+02 rms(broyden)= 0.78278E+02
rms(prec ) = 0.78316E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9359.01322591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39184276
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02298444
eigenvalues EBANDS = -2345.73187424
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.36878028 eV
energy without entropy = 211.34579583 energy(sigma->0) = 211.36111879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1601153E+02 (-0.2422422E+02)
number of electron 169.9999976 magnetization
augmentation part 51.4353820 magnetization
Broyden mixing:
rms(total) = 0.50015E+02 rms(broyden)= 0.50015E+02
rms(prec ) = 0.50308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4383
2.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9561.09469617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.97324042
PAW double counting = 402714.61206375 -402978.57540439
entropy T*S EENTRO = 0.01399233
eigenvalues EBANDS = -2160.85639839
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.35725056 eV
energy without entropy = 195.34325824 energy(sigma->0) = 195.35258646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1250085E+04 (-0.1173802E+04)
number of electron 170.0000266 magnetization
augmentation part 44.0072664 magnetization
Broyden mixing:
rms(total) = 0.73620E+02 rms(broyden)= 0.73619E+02
rms(prec ) = 0.77471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
0.9790 0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9983.35634214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.33066437
PAW double counting = 2399189.95355635 -2399551.17548384
entropy T*S EENTRO = 0.04925604
eigenvalues EBANDS = -2877.81353122
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1054.72742742 eV
energy without entropy = -1054.77668346 energy(sigma->0) = -1054.74384610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.1385875E+04 (-0.9173387E+03)
number of electron 170.0000209 magnetization
augmentation part 54.4706375 magnetization
Broyden mixing:
rms(total) = 0.94422E+01 rms(broyden)= 0.94378E+01
rms(prec ) = 0.10502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
0.9987 0.9987 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9181.65183559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 741.75775359
PAW double counting = 1192684.24738622 -1192997.39651568
entropy T*S EENTRO = -0.01988534
eigenvalues EBANDS = -2333.07350995
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.14784627 eV
energy without entropy = 331.16773161 energy(sigma->0) = 331.15447472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.9468215E+02 (-0.2051885E+03)
number of electron 170.0000139 magnetization
augmentation part 54.6903236 magnetization
Broyden mixing:
rms(total) = 0.14618E+02 rms(broyden)= 0.14616E+02
rms(prec ) = 0.14889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
1.9062 0.5084 0.5084 0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9195.30411370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.60704080
PAW double counting = 1155824.03582417 -1156142.39001405
entropy T*S EENTRO = 0.04421902
eigenvalues EBANDS = -2410.81171074
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.46569853 eV
energy without entropy = 236.42147950 energy(sigma->0) = 236.45095885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1253494E+02 (-0.2060695E+02)
number of electron 170.0000228 magnetization
augmentation part 55.5863470 magnetization
Broyden mixing:
rms(total) = 0.11846E+02 rms(broyden)= 0.11844E+02
rms(prec ) = 0.12247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
2.1628 0.5346 0.5346 0.3637 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9273.28842059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.54649510
PAW double counting = 1455346.99823616 -1455673.63305249
entropy T*S EENTRO = 0.00404394
eigenvalues EBANDS = -2339.98100083
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.93075432 eV
energy without entropy = 223.92671038 energy(sigma->0) = 223.92940634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.1237213E+02 (-0.4635529E+01)
number of electron 170.0000196 magnetization
augmentation part 55.0358646 magnetization
Broyden mixing:
rms(total) = 0.89750E+01 rms(broyden)= 0.89742E+01
rms(prec ) = 0.92200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
2.2405 0.6044 0.6044 0.3837 0.3837 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9349.27263894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.42155028
PAW double counting = 1622422.23965510 -1622751.44607367
entropy T*S EENTRO = -0.02295617
eigenvalues EBANDS = -2252.90110100
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.30288862 eV
energy without entropy = 236.32584479 energy(sigma->0) = 236.31054068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.4474145E+01 (-0.6985879E+00)
number of electron 170.0000184 magnetization
augmentation part 54.4874549 magnetization
Broyden mixing:
rms(total) = 0.62829E+01 rms(broyden)= 0.62826E+01
rms(prec ) = 0.65723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.2375 0.6204 0.6204 0.3857 0.3857 0.2674 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9404.28601867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.10286586
PAW double counting = 1721508.83374248 -1721837.06833678
entropy T*S EENTRO = -0.01889952
eigenvalues EBANDS = -2197.07077299
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.77703342 eV
energy without entropy = 240.79593293 energy(sigma->0) = 240.78333326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2080232E+01 (-0.1934412E+00)
number of electron 170.0000182 magnetization
augmentation part 54.3141172 magnetization
Broyden mixing:
rms(total) = 0.57177E+01 rms(broyden)= 0.57176E+01
rms(prec ) = 0.59915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.2219 0.6639 0.6639 0.3815 0.3815 0.2503 0.2503 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9420.27075835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.88031374
PAW double counting = 1737326.06696894 -1737653.83742723
entropy T*S EENTRO = -0.01795284
eigenvalues EBANDS = -2180.24833206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.85726522 eV
energy without entropy = 242.87521806 energy(sigma->0) = 242.86324950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2940314E+01 (-0.7859692E-01)
number of electron 170.0000170 magnetization
augmentation part 54.0560271 magnetization
Broyden mixing:
rms(total) = 0.52320E+01 rms(broyden)= 0.52319E+01
rms(prec ) = 0.54932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
2.2283 0.6705 0.6705 0.3287 0.3857 0.3857 0.3179 0.3179 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9442.24063778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.07200842
PAW double counting = 1753610.48482810 -1753937.13302247
entropy T*S EENTRO = -0.02307057
eigenvalues EBANDS = -2157.64697980
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.79757893 eV
energy without entropy = 245.82064950 energy(sigma->0) = 245.80526912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1112630E+01 (-0.1854739E-01)
number of electron 170.0000172 magnetization
augmentation part 54.0468095 magnetization
Broyden mixing:
rms(total) = 0.53782E+01 rms(broyden)= 0.53782E+01
rms(prec ) = 0.56503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.2402 0.7064 0.7064 0.5986 0.5986 0.4108 0.4108 0.3364 0.3364 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9437.16789791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.83319545
PAW double counting = 1750923.12137232 -1751249.97215451
entropy T*S EENTRO = -0.02158225
eigenvalues EBANDS = -2163.39243730
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.68494884 eV
energy without entropy = 244.70653108 energy(sigma->0) = 244.69214292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3314147E+01 (-0.1722142E+00)
number of electron 170.0000171 magnetization
augmentation part 53.7580194 magnetization
Broyden mixing:
rms(total) = 0.49957E+01 rms(broyden)= 0.49954E+01
rms(prec ) = 0.52990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.2858 1.2034 1.2034 0.6490 0.6490 0.4357 0.4357 0.3758 0.3758 0.2115
0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9453.57574934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.88101452
PAW double counting = 1771693.10757101 -1772018.91029524
entropy T*S EENTRO = -0.00232380
eigenvalues EBANDS = -2145.78557435
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.99909583 eV
energy without entropy = 248.00141963 energy(sigma->0) = 247.99987043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.4683136E+01 (-0.9167034E+00)
number of electron 170.0000066 magnetization
augmentation part 52.7909976 magnetization
Broyden mixing:
rms(total) = 0.40754E+01 rms(broyden)= 0.40729E+01
rms(prec ) = 0.45693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.2871 1.2028 1.2028 0.6492 0.6492 0.4354 0.4354 0.3761 0.3761 0.2117
0.1381 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9510.03190997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.27761754
PAW double counting = 1863339.29592622 -1863662.33281697
entropy T*S EENTRO = -0.00939228
eigenvalues EBANDS = -2090.80164556
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.68223200 eV
energy without entropy = 252.69162428 energy(sigma->0) = 252.68536276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1274560E+00 (-0.1296002E+00)
number of electron 170.0000065 magnetization
augmentation part 52.7842117 magnetization
Broyden mixing:
rms(total) = 0.42274E+01 rms(broyden)= 0.42273E+01
rms(prec ) = 0.47077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.1062 1.2618 1.2618 0.6526 0.6526 0.4502 0.4502 0.3835 0.3835 0.2107
0.1386 0.0600 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9510.10126686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.26125169
PAW double counting = 1863055.78900603 -1863378.81767088
entropy T*S EENTRO = -0.00770258
eigenvalues EBANDS = -2090.85329444
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.55477599 eV
energy without entropy = 252.56247856 energy(sigma->0) = 252.55734351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.2938468E+00 (-0.4956709E-01)
number of electron 170.0000069 magnetization
augmentation part 52.8474193 magnetization
Broyden mixing:
rms(total) = 0.41288E+01 rms(broyden)= 0.41288E+01
rms(prec ) = 0.46431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
2.1014 1.2399 1.2399 0.6460 0.6460 0.4603 0.4603 0.3851 0.3851 0.2091
0.1459 0.1392 0.1107 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9496.51929596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.64884967
PAW double counting = 1760279.76424588 -1760602.50501234
entropy T*S EENTRO = -0.01778924
eigenvalues EBANDS = -2104.39452185
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.26092918 eV
energy without entropy = 252.27871842 energy(sigma->0) = 252.26685892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.3377141E-01 (-0.9299098E-02)
number of electron 170.0000069 magnetization
augmentation part 52.8430975 magnetization
Broyden mixing:
rms(total) = 0.42196E+01 rms(broyden)= 0.42196E+01
rms(prec ) = 0.47230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
2.0949 1.2510 1.2510 0.6499 0.6499 0.4571 0.4571 0.3860 0.3860 0.2088
0.1394 0.1217 0.1217 0.1250 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9496.75773535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.66038030
PAW double counting = 1761704.45188859 -1762027.16295724
entropy T*S EENTRO = -0.01699911
eigenvalues EBANDS = -2104.16432962
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.29470059 eV
energy without entropy = 252.31169970 energy(sigma->0) = 252.30036696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1107490E+01 (-0.1415406E-01)
number of electron 170.0000068 magnetization
augmentation part 52.7831915 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.47881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5626
2.1080 1.2146 1.2146 0.6471 0.6471 0.3629 0.4444 0.4444 0.3885 0.3885
0.2209 0.2209 0.2108 0.1402 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9504.70474605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.16007402
PAW double counting = 1746491.28370852 -1746813.42904201
entropy T*S EENTRO = -0.02871792
eigenvalues EBANDS = -2098.37851852
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.18721106 eV
energy without entropy = 251.21592898 energy(sigma->0) = 251.19678370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.6543574E+00 (-0.4934692E-02)
number of electron 170.0000068 magnetization
augmentation part 52.7938664 magnetization
Broyden mixing:
rms(total) = 0.42420E+01 rms(broyden)= 0.42420E+01
rms(prec ) = 0.47584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
2.1107 1.2211 1.2211 0.5009 0.5009 0.6259 0.6259 0.4506 0.4506 0.3747
0.3747 0.2375 0.2375 0.2705 0.2705 0.2185 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9501.54972123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.95883605
PAW double counting = 1756848.04030196 -1757170.33019851
entropy T*S EENTRO = -0.02448036
eigenvalues EBANDS = -2100.53762253
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.84156841 eV
energy without entropy = 251.86604877 energy(sigma->0) = 251.84972853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.2583247E+01 (-0.4853562E-01)
number of electron 170.0000055 magnetization
augmentation part 52.5822166 magnetization
Broyden mixing:
rms(total) = 0.49299E+01 rms(broyden)= 0.49297E+01
rms(prec ) = 0.54366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.0145 1.2357 1.2357 0.9306 0.6270 0.6270 0.4794 0.4794 0.5110 0.5110
0.3621 0.3621 0.3667 0.2217 0.2217 0.2886 0.2245 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9516.78607934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.96433647
PAW double counting = 1690823.90654678 -1691145.95239666
entropy T*S EENTRO = -0.02765798
eigenvalues EBANDS = -2089.13088044
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.25832186 eV
energy without entropy = 249.28597984 energy(sigma->0) = 249.26754118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1444350E+01 (-0.6632765E-01)
number of electron 170.0000046 magnetization
augmentation part 52.4588522 magnetization
Broyden mixing:
rms(total) = 0.38753E+01 rms(broyden)= 0.38751E+01
rms(prec ) = 0.44986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.1522 1.5048 1.5048 0.8945 0.8945 0.5757 0.5757 0.6046 0.6046 0.5657
0.5657 0.4109 0.3660 0.3660 0.2214 0.2214 0.2634 0.2253 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9528.60008174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.34149563
PAW double counting = 1772555.02952400 -1772875.61449417
entropy T*S EENTRO = -0.00621265
eigenvalues EBANDS = -2077.73201189
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.70267221 eV
energy without entropy = 250.70888486 energy(sigma->0) = 250.70474309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2641085E+02 (-0.1661948E+01)
number of electron 170.0000020 magnetization
augmentation part 52.1720284 magnetization
Broyden mixing:
rms(total) = 0.16136E+02 rms(broyden)= 0.16136E+02
rms(prec ) = 0.16377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.1613 1.4471 1.4471 0.8722 0.8722 0.5911 0.5911 0.6010 0.6010 0.5630
0.5630 0.4103 0.3661 0.3661 0.2214 0.2214 0.2630 0.2253 0.1406 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9545.06211961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.33850545
PAW double counting = 1223303.06199369 -1223627.64025511
entropy T*S EENTRO = -0.00844701
eigenvalues EBANDS = -2086.68230531
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.29182512 eV
energy without entropy = 224.30027214 energy(sigma->0) = 224.29464080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.1503094E+00 (-0.3221582E+00)
number of electron 170.0000020 magnetization
augmentation part 52.1276460 magnetization
Broyden mixing:
rms(total) = 0.18144E+02 rms(broyden)= 0.18144E+02
rms(prec ) = 0.18360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
2.1696 1.4547 1.4547 0.8661 0.8661 0.5943 0.5943 0.6016 0.6016 0.5644
0.5644 0.4107 0.3661 0.3661 0.2215 0.2215 0.2629 0.2253 0.1406 0.0252
0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9546.27056036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.36677549
PAW double counting = 1236305.41439685 -1236629.83651919
entropy T*S EENTRO = -0.00407030
eigenvalues EBANDS = -2085.51234103
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.44213448 eV
energy without entropy = 224.44620478 energy(sigma->0) = 224.44349125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2072049E+00 (-0.1388975E-01)
number of electron 170.0000020 magnetization
augmentation part 52.1219939 magnetization
Broyden mixing:
rms(total) = 0.18115E+02 rms(broyden)= 0.18115E+02
rms(prec ) = 0.18330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.1851 1.4022 1.4022 0.8881 0.8881 0.5910 0.5910 0.5974 0.5974 0.5680
0.5680 0.4121 0.3662 0.3662 0.2509 0.2509 0.2216 0.2216 0.2630 0.2252
0.1406 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9546.07242842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.35228718
PAW double counting = 1237366.13388382 -1237690.49774473
entropy T*S EENTRO = -0.00010962
eigenvalues EBANDS = -2085.55100189
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.64933937 eV
energy without entropy = 224.64944899 energy(sigma->0) = 224.64937591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.5753789E+00 (-0.2874498E-02)
number of electron 170.0000019 magnetization
augmentation part 52.1200825 magnetization
Broyden mixing:
rms(total) = 0.17427E+02 rms(broyden)= 0.17427E+02
rms(prec ) = 0.17650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.1503 1.4540 1.4540 1.1557 1.1557 0.5786 0.5786 0.6401 0.6401 0.6657
0.6657 0.5367 0.5367 0.3632 0.3632 0.3802 0.2218 0.2218 0.2927 0.2927
0.1406 0.2334 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9546.87738022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.32881649
PAW double counting = 1261634.22044881 -1261958.56863584
entropy T*S EENTRO = 0.00172520
eigenvalues EBANDS = -2084.16470922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.22471826 eV
energy without entropy = 225.22299307 energy(sigma->0) = 225.22414320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.5607616E+00 (-0.2404452E-01)
number of electron 170.0000020 magnetization
augmentation part 52.1753298 magnetization
Broyden mixing:
rms(total) = 0.17209E+02 rms(broyden)= 0.17209E+02
rms(prec ) = 0.17433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.1994 2.1994 2.1867 1.2717 1.2717 0.7978 0.7978 0.5753 0.5753 0.6365
0.6365 0.5155 0.5155 0.4430 0.4430 0.4228 0.3672 0.3672 0.2218 0.2218
0.2659 0.1406 0.2207 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9544.81982388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.13860426
PAW double counting = 1264128.71111972 -1264452.66751670
entropy T*S EENTRO = 0.00830403
eigenvalues EBANDS = -2085.86966062
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.78547984 eV
energy without entropy = 225.77717580 energy(sigma->0) = 225.78271182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1688589E+02 (-0.2778907E+00)
number of electron 170.0000012 magnetization
augmentation part 52.1942045 magnetization
Broyden mixing:
rms(total) = 0.26715E+02 rms(broyden)= 0.26715E+02
rms(prec ) = 0.26894E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.1623 2.1623 2.1903 1.2629 1.2629 0.7955 0.7955 0.5754 0.5754 0.6375
0.6375 0.5146 0.5146 0.4440 0.4440 0.4234 0.3670 0.3670 0.2218 0.2218
0.2660 0.1406 0.2203 0.2162 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9536.40814505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.97589350
PAW double counting = 953602.86140155 -953928.32987621
entropy T*S EENTRO = -0.02395042
eigenvalues EBANDS = -2110.46019080
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.89958559 eV
energy without entropy = 208.92353601 energy(sigma->0) = 208.90756906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.3587454E+00 (-0.5969527E-01)
number of electron 170.0000012 magnetization
augmentation part 52.2121189 magnetization
Broyden mixing:
rms(total) = 0.27250E+02 rms(broyden)= 0.27250E+02
rms(prec ) = 0.27427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
2.2594 2.2594 2.1081 1.2966 1.2966 0.7771 0.7771 0.5769 0.5769 0.6439
0.6439 0.5153 0.5153 0.4385 0.4385 0.4212 0.3671 0.3671 0.2218 0.2218
0.2665 0.1406 0.2189 0.2189 0.2201 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9536.79863536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.97169871
PAW double counting = 961980.13099683 -962305.60931447
entropy T*S EENTRO = -0.02186804
eigenvalues EBANDS = -2109.69899968
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.25833102 eV
energy without entropy = 209.28019907 energy(sigma->0) = 209.26562037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.2169079E+01 (-0.3044863E-01)
number of electron 170.0000014 magnetization
augmentation part 52.2794414 magnetization
Broyden mixing:
rms(total) = 0.30518E+02 rms(broyden)= 0.30518E+02
rms(prec ) = 0.30678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.0815 2.0815 2.1309 1.2556 1.2556 0.7834 0.7967 0.7967 0.5728 0.5728
0.6422 0.6422 0.5161 0.5161 0.4173 0.4184 0.4184 0.3683 0.3683 0.2218
0.2218 0.3301 0.3301 0.2676 0.1406 0.2199 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9524.05235453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.57532736
PAW double counting = 870163.85357785 -870489.59859931
entropy T*S EENTRO = -0.02610878
eigenvalues EBANDS = -2123.94704388
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.08925172 eV
energy without entropy = 207.11536050 energy(sigma->0) = 207.09795465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2521541E-01 (-0.5895799E-02)
number of electron 170.0000014 magnetization
augmentation part 52.2818978 magnetization
Broyden mixing:
rms(total) = 0.30682E+02 rms(broyden)= 0.30682E+02
rms(prec ) = 0.30842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.0574 2.0574 2.1498 1.2323 1.2323 1.0147 0.7946 0.7946 0.5729 0.5729
0.6432 0.6432 0.5163 0.5163 0.4429 0.4429 0.4213 0.3671 0.3671 0.3376
0.3376 0.2218 0.2218 0.2664 0.1406 0.2205 0.2152 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6351.55604406
-Hartree energ DENC = -9524.55728744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.59208010
PAW double counting = 874039.13337044 -874364.88903124
entropy T*S EENTRO = -0.02478723
eigenvalues EBANDS = -2123.42433053
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.11446713 eV
energy without entropy = 207.13925436 energy(sigma->0) = 207.12272954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------