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 23:32:39
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 0.482 0.392 0.671- 20 2.39 6 2.88
2 0.834 0.887 0.229- 4 2.04 7 2.14 3 2.19 17 2.43 15 2.51 4 3.21 3 3.32
3 0.473 0.864 0.304- 7 0.98 4 1.47 2 2.19 2 3.32
4 0.197 0.985 0.284- 3 1.47 15 1.48 2 2.04 7 2.37 2 3.21
5 0.909 0.498 0.995- 18 2.00 16 2.06 14 2.23
6 0.136 0.008 0.753- 11 0.16 20 0.61 13 0.83 1 2.88
7 0.591 0.702 0.315- 3 0.98 2 2.14 4 2.37
8 0.970 0.946 0.505-
9 0.337 0.882 0.959-
10 0.701 0.249 0.445- 19 1.46
11 0.146 0.987 0.747- 6 0.16 20 0.67 13 0.96
12 0.027 0.232 0.115- 16 1.49
13 0.127 0.034 0.798- 6 0.83 11 0.96 20 0.98
14 0.039 0.944 0.015- 16 1.32 5 2.23
15 0.138 0.288 0.272- 4 1.48 2 2.51
16 0.873 0.121 0.050- 14 1.32 12 1.49 5 2.06
17 0.576 0.244 0.162- 2 2.43
18 0.805 0.647 0.896- 5 2.00
19 0.917 0.461 0.430- 10 1.46
20 0.219 0.105 0.754- 6 0.61 11 0.67 13 0.98 1 2.39
21 0.877 0.504 0.133-
22 0.213 0.321 0.515-
-----------------------------------------------------------------------------
| |
| 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)
0.482405600 0.391757030 0.671192630
0.833996200 0.886664940 0.229421440
0.472826340 0.864421570 0.304039850
0.196915380 0.984810110 0.283685760
0.908528280 0.497526470 0.994699300
0.136180170 0.007947590 0.753414550
0.591263470 0.701642900 0.315497260
0.970131670 0.946136190 0.505416980
0.336560760 0.881623730 0.958752260
0.700565880 0.248966400 0.444552230
0.146213130 0.987092800 0.747315500
0.026758020 0.232119250 0.114663620
0.126603880 0.034249880 0.798097500
0.038501780 0.943984400 0.014535380
0.137809290 0.287630350 0.271588450
0.873307780 0.120610310 0.049677650
0.575618150 0.243897720 0.161936300
0.805318030 0.647391520 0.896201390
0.917310060 0.460646120 0.429982460
0.219288960 0.105254070 0.754319600
0.876537010 0.503581610 0.133439010
0.213073990 0.320872030 0.515176050
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)
0.48240560 0.39175703 0.67119263
0.83399620 0.88666494 0.22942144
0.47282634 0.86442157 0.30403985
0.19691538 0.98481011 0.28368576
0.90852828 0.49752647 0.99469930
0.13618017 0.00794759 0.75341455
0.59126347 0.70164290 0.31549726
0.97013167 0.94613619 0.50541698
0.33656076 0.88162373 0.95875226
0.70056588 0.24896640 0.44455223
0.14621313 0.98709280 0.74731550
0.02675802 0.23211925 0.11466362
0.12660388 0.03424988 0.79809750
0.03850178 0.94398440 0.01453538
0.13780929 0.28763035 0.27158845
0.87330778 0.12061031 0.04967765
0.57561815 0.24389772 0.16193630
0.80531803 0.64739152 0.89620139
0.91731006 0.46064612 0.42998246
0.21928896 0.10525407 0.75431960
0.87653701 0.50358161 0.13343901
0.21307399 0.32087203 0.51517605
position of ions in cartesian coordinates (Angst):
2.28528558 1.85585883 12.33166110
3.95086518 4.20037122 4.21510506
2.23990604 4.09499837 5.58605119
0.93284132 4.66531139 5.21209038
4.30394376 2.35691722 18.27537151
0.64512223 0.03764988 13.84230471
2.80097470 3.32387186 5.79655544
4.59577566 4.48210259 9.28590487
1.59437919 4.17648965 17.61492517
3.31876973 1.17942106 8.16765143
0.69265107 4.67612511 13.73024833
0.12675997 1.09961156 2.10668717
0.59975676 0.16225093 14.66325382
0.18239333 4.47190898 0.26705505
0.65283982 1.36258263 4.98982941
4.13709475 0.57136360 0.91271554
2.72685859 1.15540935 2.97521678
3.81500894 3.06686843 16.46569305
4.34554543 2.18220504 7.89996454
1.03883101 0.49861695 13.85893297
4.15239248 2.38560205 2.45164291
1.00938902 1.52005744 9.46520592
--------------------------------------------------------------------------------------------------------
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 1354
Maximum index for augmentation-charges 932 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.8721700E+04 (-0.8098912E+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 = 4298.97512825
-Hartree energ DENC = -12915.21913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.11641555
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00025083
eigenvalues EBANDS = -962.42705399
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8721.70019780 eV
energy without entropy = 8721.70044864 energy(sigma->0) = 8721.70028142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2137957E+04 (-0.2068319E+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 = 4298.97512825
-Hartree energ DENC = -12915.21913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.11641555
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00476793
eigenvalues EBANDS = -3100.37980975
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6583.74292495 eV
energy without entropy = 6583.74769287 energy(sigma->0) = 6583.74451426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) :-0.4386130E+03 (-0.4223940E+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 = 4298.97512825
-Hartree energ DENC = -12915.21913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.11641555
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03459120
eigenvalues EBANDS = -3538.96295585
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6145.12995557 eV
energy without entropy = 6145.16454678 energy(sigma->0) = 6145.14148597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.3992982E+02 (-0.3855592E+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 = 4298.97512825
-Hartree energ DENC = -12915.21913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.11641555
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00963016
eigenvalues EBANDS = -3578.91773539
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6105.20013707 eV
energy without entropy = 6105.20976723 energy(sigma->0) = 6105.20334713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1868078E+01 (-0.1853828E+01)
number of electron 169.9999758 magnetization
augmentation part 57.1189288 magnetization
Broyden mixing:
rms(total) = 0.36355E+03 rms(broyden)= 0.36355E+03
rms(prec ) = 0.36356E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -12915.21913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.11641555
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00653970
eigenvalues EBANDS = -3580.78890381
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6103.33205911 eV
energy without entropy = 6103.33859881 energy(sigma->0) = 6103.33423901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1027807E+03 (-0.3450569E+02)
number of electron 169.9999862 magnetization
augmentation part 52.2196666 magnetization
Broyden mixing:
rms(total) = 0.23316E+03 rms(broyden)= 0.23316E+03
rms(prec ) = 0.23320E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7746
2.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13442.03748303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.45081312
PAW double counting = 9928405.42165178 -9928741.59761635
entropy T*S EENTRO = 0.00338367
eigenvalues EBANDS = -2885.94359365
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6206.11278088 eV
energy without entropy = 6206.10939721 energy(sigma->0) = 6206.11165299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9416647E+03 (-0.7249817E+03)
number of electron 169.9999828 magnetization
augmentation part 46.1745210 magnetization
Broyden mixing:
rms(total) = 0.62149E+02 rms(broyden)= 0.62146E+02
rms(prec ) = 0.64938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.4623 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13553.40984544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.13649409
PAW double counting = 75941908.55892672-75942471.90729198
entropy T*S EENTRO = -0.00419738
eigenvalues EBANDS = -3474.74158499
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5264.44812636 eV
energy without entropy = 5264.45232374 energy(sigma->0) = 5264.44952549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.9049161E+03 (-0.6537884E+03)
number of electron 169.9999796 magnetization
augmentation part 55.5725874 magnetization
Broyden mixing:
rms(total) = 0.17358E+02 rms(broyden)= 0.17354E+02
rms(prec ) = 0.18363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.4517 0.6580 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13168.66027806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.10356466
PAW double counting = 64508262.70852648-64508767.64941673
entropy T*S EENTRO = -0.02295115
eigenvalues EBANDS = -3001.93085702
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6169.36421351 eV
energy without entropy = 6169.38716467 energy(sigma->0) = 6169.37186390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.7631092E+01 (-0.1633832E+03)
number of electron 169.9999767 magnetization
augmentation part 56.4847107 magnetization
Broyden mixing:
rms(total) = 0.12503E+02 rms(broyden)= 0.12501E+02
rms(prec ) = 0.12957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
2.4360 0.6741 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13055.68786587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.31906118
PAW double counting = 63874903.85104294-63875398.81616296
entropy T*S EENTRO = 0.02734204
eigenvalues EBANDS = -3134.77592081
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6161.73312187 eV
energy without entropy = 6161.70577983 energy(sigma->0) = 6161.72400785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.3685913E+02 (-0.2353861E+02)
number of electron 169.9999784 magnetization
augmentation part 55.1946263 magnetization
Broyden mixing:
rms(total) = 0.76413E+01 rms(broyden)= 0.76402E+01
rms(prec ) = 0.81215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.4897 0.9409 0.4543 0.7535 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13199.52946757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.20410300
PAW double counting = 63774420.68109798-63774914.12707978
entropy T*S EENTRO = 0.02731595
eigenvalues EBANDS = -2964.47934090
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6198.59225403 eV
energy without entropy = 6198.56493808 energy(sigma->0) = 6198.58314871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.3685343E+02 (-0.1923824E+02)
number of electron 169.9999825 magnetization
augmentation part 53.7162804 magnetization
Broyden mixing:
rms(total) = 0.38993E+01 rms(broyden)= 0.38921E+01
rms(prec ) = 0.44032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
2.4813 1.2705 0.7686 0.7686 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13287.71554427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 797.06816479
PAW double counting = 64235899.19991399-64236387.39565384
entropy T*S EENTRO = -0.06280158
eigenvalues EBANDS = -2853.46401732
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6235.44568712 eV
energy without entropy = 6235.50848869 energy(sigma->0) = 6235.46662098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2411870E+01 (-0.1030100E+02)
number of electron 169.9999835 magnetization
augmentation part 53.4046608 magnetization
Broyden mixing:
rms(total) = 0.46446E+01 rms(broyden)= 0.46411E+01
rms(prec ) = 0.60130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
2.4844 1.3475 0.8104 0.8104 0.4485 0.4485 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13306.64259048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.59191486
PAW double counting = 64079796.62655216-64080284.91580484
entropy T*S EENTRO = -0.02681347
eigenvalues EBANDS = -2836.41506680
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6233.03381678 eV
energy without entropy = 6233.06063025 energy(sigma->0) = 6233.04275460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5367319E+01 (-0.5915197E+01)
number of electron 169.9999865 magnetization
augmentation part 54.2317329 magnetization
Broyden mixing:
rms(total) = 0.36287E+01 rms(broyden)= 0.36255E+01
rms(prec ) = 0.46716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
2.4735 1.3785 0.8411 0.8411 0.4822 0.4822 0.4358 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13275.79250456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.71236394
PAW double counting = 64320225.57313051-64320715.17047168
entropy T*S EENTRO = -0.01694480
eigenvalues EBANDS = -2859.72006313
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6238.40113564 eV
energy without entropy = 6238.41808044 energy(sigma->0) = 6238.40678391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.8172726E+01 (-0.6003467E+01)
number of electron 169.9999793 magnetization
augmentation part 54.0027223 magnetization
Broyden mixing:
rms(total) = 0.26572E+01 rms(broyden)= 0.26530E+01
rms(prec ) = 0.30593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
2.5044 0.8910 0.8910 0.9966 0.7994 0.7994 0.4501 0.2444 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13309.71733396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.24372022
PAW double counting = 64307828.37416066-64308316.77613835
entropy T*S EENTRO = -0.00965228
eigenvalues EBANDS = -2819.35652003
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6246.57386162 eV
energy without entropy = 6246.58351389 energy(sigma->0) = 6246.57707904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2831596E+01 (-0.1784517E+01)
number of electron 169.9999807 magnetization
augmentation part 54.5204875 magnetization
Broyden mixing:
rms(total) = 0.22327E+01 rms(broyden)= 0.22288E+01
rms(prec ) = 0.25991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
2.5536 1.3710 1.3710 0.7479 0.7479 0.5161 0.5161 0.4177 0.2021 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13320.84781685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.54242789
PAW double counting = 64492739.44003782-64493225.72943822
entropy T*S EENTRO = 0.00515294
eigenvalues EBANDS = -2807.82053129
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6249.40545763 eV
energy without entropy = 6249.40030469 energy(sigma->0) = 6249.40373999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3371064E+01 (-0.8528053E+00)
number of electron 169.9999814 magnetization
augmentation part 53.9457115 magnetization
Broyden mixing:
rms(total) = 0.16281E+01 rms(broyden)= 0.16257E+01
rms(prec ) = 0.17374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
2.5231 1.3444 1.3444 0.7096 0.7096 0.5601 0.4806 0.4433 0.4433 0.1989
0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13347.00675854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.07849274
PAW double counting = 64637246.99756429-64637730.79109763
entropy T*S EENTRO = 0.03039600
eigenvalues EBANDS = -2782.34770095
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6252.77652126 eV
energy without entropy = 6252.74612526 energy(sigma->0) = 6252.76638926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.3794036E+00 (-0.2890324E+00)
number of electron 169.9999825 magnetization
augmentation part 54.0759041 magnetization
Broyden mixing:
rms(total) = 0.13609E+01 rms(broyden)= 0.13599E+01
rms(prec ) = 0.14803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7744
2.5198 1.2785 1.2785 0.6882 0.6882 0.7222 0.4941 0.4941 0.4709 0.2697
0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13349.29362725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 797.97985466
PAW double counting = 64542722.75941417-64543206.02454347
entropy T*S EENTRO = -0.05092809
eigenvalues EBANDS = -2780.02987050
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.15592487 eV
energy without entropy = 6253.20685296 energy(sigma->0) = 6253.17290090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.2256472E+00 (-0.1874901E+00)
number of electron 169.9999821 magnetization
augmentation part 53.9481929 magnetization
Broyden mixing:
rms(total) = 0.10793E+01 rms(broyden)= 0.10784E+01
rms(prec ) = 0.11543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.5251 1.3024 1.3024 0.6893 0.6893 0.7160 0.6131 0.6131 0.5030 0.3300
0.1975 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13349.53473175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.20311945
PAW double counting = 64514893.61087180-64515376.24123867
entropy T*S EENTRO = 0.01922738
eigenvalues EBANDS = -2780.49130150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.38157205 eV
energy without entropy = 6253.36234467 energy(sigma->0) = 6253.37516293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1552304E+00 (-0.3212920E-01)
number of electron 169.9999824 magnetization
augmentation part 53.9744717 magnetization
Broyden mixing:
rms(total) = 0.10855E+01 rms(broyden)= 0.10852E+01
rms(prec ) = 0.11300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
2.4807 1.6624 1.4569 1.4569 0.7605 0.7605 0.6747 0.6747 0.4734 0.4734
0.3781 0.1919 0.1919 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13353.14113704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.21822294
PAW double counting = 64520301.72812633-64520783.85707694
entropy T*S EENTRO = -0.01247522
eigenvalues EBANDS = -2777.21448300
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.53680241 eV
energy without entropy = 6253.54927764 energy(sigma->0) = 6253.54096082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1351232E+00 (-0.6338956E-01)
number of electron 169.9999829 magnetization
augmentation part 53.7811318 magnetization
Broyden mixing:
rms(total) = 0.60687E+00 rms(broyden)= 0.60607E+00
rms(prec ) = 0.68842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
2.4363 1.9201 1.6666 1.6666 0.7495 0.7495 0.7356 0.7356 0.4770 0.4770
0.4360 0.3098 0.1885 0.1885 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13365.71750342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.80739472
PAW double counting = 64502640.70509101-64503121.07397185
entropy T*S EENTRO = -0.02302663
eigenvalues EBANDS = -2766.84168357
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.67192561 eV
energy without entropy = 6253.69495223 energy(sigma->0) = 6253.67960115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5960174E-02 (-0.7396164E-01)
number of electron 169.9999819 magnetization
augmentation part 53.8526560 magnetization
Broyden mixing:
rms(total) = 0.77110E+00 rms(broyden)= 0.76960E+00
rms(prec ) = 0.95898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
2.4269 1.9415 1.6612 1.6612 0.7437 0.7437 0.7326 0.7326 0.4847 0.4847
0.4359 0.2817 0.1936 0.1936 0.2031 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13366.28339361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.84238957
PAW double counting = 64466168.97015679-64466648.59825172
entropy T*S EENTRO = -0.04752772
eigenvalues EBANDS = -2767.02111287
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.67788578 eV
energy without entropy = 6253.72541350 energy(sigma->0) = 6253.69372835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1759881E+00 (-0.1937452E-01)
number of electron 169.9999822 magnetization
augmentation part 53.7866380 magnetization
Broyden mixing:
rms(total) = 0.52385E+00 rms(broyden)= 0.52363E+00
rms(prec ) = 0.58359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
2.4246 1.9543 1.7503 1.7503 0.7328 0.7328 0.7046 0.7046 0.4927 0.4927
0.4245 0.4245 0.4067 0.3042 0.1885 0.1885 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13368.68017346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.96417575
PAW double counting = 64466047.95659254-64466527.48947604
entropy T*S EENTRO = -0.03639084
eigenvalues EBANDS = -2764.67647945
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.85387386 eV
energy without entropy = 6253.89026470 energy(sigma->0) = 6253.86600414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1989006E-01 (-0.7855464E-02)
number of electron 169.9999825 magnetization
augmentation part 53.7400118 magnetization
Broyden mixing:
rms(total) = 0.43946E+00 rms(broyden)= 0.43924E+00
rms(prec ) = 0.56759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
2.2649 2.2529 1.9480 1.9480 0.9384 0.9384 0.7446 0.7446 0.6130 0.6130
0.4541 0.4541 0.4138 0.2834 0.2834 0.1890 0.1890 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13370.52745662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.06361121
PAW double counting = 64467669.10510693-64468148.51684952
entropy T*S EENTRO = -0.04527485
eigenvalues EBANDS = -2763.06077869
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.83398380 eV
energy without entropy = 6253.87925865 energy(sigma->0) = 6253.84907542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3512833E-01 (-0.1122545E-01)
number of electron 169.9999823 magnetization
augmentation part 53.7349263 magnetization
Broyden mixing:
rms(total) = 0.57375E+00 rms(broyden)= 0.57321E+00
rms(prec ) = 0.76758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
2.4400 2.1168 1.9008 1.9008 1.0017 1.0017 0.7458 0.7458 0.6426 0.6426
0.4656 0.4656 0.3788 0.3717 0.2452 0.2452 0.1888 0.1888 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13375.57744759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.17914367
PAW double counting = 64472653.57344832-64473132.83175714
entropy T*S EENTRO = -0.05829050
eigenvalues EBANDS = -2758.30186664
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.79885547 eV
energy without entropy = 6253.85714597 energy(sigma->0) = 6253.81828564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.6162676E-01 (-0.1235796E-01)
number of electron 169.9999823 magnetization
augmentation part 53.7101046 magnetization
Broyden mixing:
rms(total) = 0.44218E+00 rms(broyden)= 0.44177E+00
rms(prec ) = 0.56654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
2.4871 2.4871 1.7307 1.2788 1.2788 1.3659 0.7441 0.7441 0.6886 0.6886
0.4929 0.4929 0.4516 0.3678 0.3678 0.2705 0.2705 0.1889 0.1889 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13376.69400585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.26393015
PAW double counting = 64479074.75345470-64479553.77262267
entropy T*S EENTRO = -0.04165225
eigenvalues EBANDS = -2757.46424719
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.86048223 eV
energy without entropy = 6253.90213448 energy(sigma->0) = 6253.87436631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2254133E-01 (-0.4986215E-02)
number of electron 169.9999825 magnetization
augmentation part 53.7153886 magnetization
Broyden mixing:
rms(total) = 0.50224E+00 rms(broyden)= 0.50212E+00
rms(prec ) = 0.68111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
2.9412 2.4068 1.7820 1.5595 1.5595 0.9104 0.9104 0.7479 0.7479 0.5859
0.5859 0.5494 0.5494 0.4598 0.3507 0.3507 0.2546 0.2546 0.1888 0.1888
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13378.16219693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.29517928
PAW double counting = 64477675.66830462-64478154.44040279
entropy T*S EENTRO = -0.05070247
eigenvalues EBANDS = -2756.28786615
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.83794090 eV
energy without entropy = 6253.88864337 energy(sigma->0) = 6253.85484173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.6539074E-01 (-0.1346986E-01)
number of electron 169.9999826 magnetization
augmentation part 53.6753868 magnetization
Broyden mixing:
rms(total) = 0.21244E+00 rms(broyden)= 0.21115E+00
rms(prec ) = 0.24328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
2.9251 2.4371 1.6329 1.6329 1.7339 0.9680 0.7511 0.7511 0.7606 0.6177
0.6177 0.5685 0.5685 0.4692 0.3745 0.3159 0.3159 0.2615 0.2615 0.1888
0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13379.02265563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.34888102
PAW double counting = 64484894.45395769-64485373.00999603
entropy T*S EENTRO = -0.03160358
eigenvalues EBANDS = -2755.65087717
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.90333164 eV
energy without entropy = 6253.93493522 energy(sigma->0) = 6253.91386617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1936983E-01 (-0.6815833E-03)
number of electron 169.9999825 magnetization
augmentation part 53.6935343 magnetization
Broyden mixing:
rms(total) = 0.16596E+00 rms(broyden)= 0.16588E+00
rms(prec ) = 0.20722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.9023 2.4590 1.7557 1.7557 1.6306 1.1233 0.9178 0.9178 0.7496 0.7496
0.8467 0.5372 0.5372 0.5154 0.5154 0.4248 0.3483 0.3483 0.2559 0.2559
0.1887 0.1888 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13378.75891426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.30562877
PAW double counting = 64483697.73229436-64484176.31454229
entropy T*S EENTRO = -0.03106055
eigenvalues EBANDS = -2755.86506955
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88396181 eV
energy without entropy = 6253.91502237 energy(sigma->0) = 6253.89431533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1377061E-02 (-0.2920602E-02)
number of electron 169.9999827 magnetization
augmentation part 53.6755077 magnetization
Broyden mixing:
rms(total) = 0.63722E-01 rms(broyden)= 0.62642E-01
rms(prec ) = 0.73925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
2.6560 2.5525 1.7346 1.7346 1.7638 1.0266 1.0266 0.9784 0.9784 0.7501
0.7501 0.5968 0.5968 0.5281 0.5281 0.4557 0.3437 0.3437 0.3315 0.2559
0.2559 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13378.93530451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.30813643
PAW double counting = 64484416.43157958-64484894.97811741
entropy T*S EENTRO = -0.01978283
eigenvalues EBANDS = -2755.73679773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88533887 eV
energy without entropy = 6253.90512170 energy(sigma->0) = 6253.89193315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3803149E-02 (-0.3102528E-03)
number of electron 169.9999826 magnetization
augmentation part 53.6736268 magnetization
Broyden mixing:
rms(total) = 0.56517E-01 rms(broyden)= 0.56446E-01
rms(prec ) = 0.64089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
2.4658 2.4658 2.0251 1.7703 1.7703 1.3486 1.3486 0.7511 0.7511 0.8419
0.8419 0.7854 0.7854 0.5967 0.5235 0.5235 0.4763 0.3825 0.3506 0.3506
0.2558 0.2558 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13378.86938097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.30822640
PAW double counting = 64482905.92853327-64483384.47579322
entropy T*S EENTRO = -0.01834718
eigenvalues EBANDS = -2755.80732793
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88153573 eV
energy without entropy = 6253.89988290 energy(sigma->0) = 6253.88765145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1146644E-04 (-0.4534910E-03)
number of electron 169.9999826 magnetization
augmentation part 53.6853527 magnetization
Broyden mixing:
rms(total) = 0.27006E-01 rms(broyden)= 0.26761E-01
rms(prec ) = 0.34640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.6816 2.6816 1.7606 1.7606 1.7373 1.3391 1.3391 1.0919 0.9097 0.9097
0.7496 0.7496 0.6985 0.5986 0.5986 0.5258 0.5258 0.4681 0.3809 0.3497
0.3497 0.2558 0.2558 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13378.88820059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.29645441
PAW double counting = 64480825.26822805-64481303.85594556
entropy T*S EENTRO = -0.02196014
eigenvalues EBANDS = -2755.73265432
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88154719 eV
energy without entropy = 6253.90350733 energy(sigma->0) = 6253.88886724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.1741052E-03 (-0.9355962E-04)
number of electron 169.9999826 magnetization
augmentation part 53.6811121 magnetization
Broyden mixing:
rms(total) = 0.15048E-01 rms(broyden)= 0.15012E-01
rms(prec ) = 0.16328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
2.7661 2.3446 1.6805 1.6805 1.8686 1.8686 1.2673 1.2673 1.0835 0.8802
0.8802 0.7503 0.7503 0.6409 0.6409 0.5627 0.5235 0.5235 0.4753 0.3838
0.3503 0.3503 0.2558 0.2558 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13379.00115143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.30212873
PAW double counting = 64479901.41355795-64480379.98527292
entropy T*S EENTRO = -0.02000692
eigenvalues EBANDS = -2755.64315946
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88172130 eV
energy without entropy = 6253.90172822 energy(sigma->0) = 6253.88839027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.6445125E-03 (-0.1252110E-03)
number of electron 169.9999827 magnetization
augmentation part 53.6777318 magnetization
Broyden mixing:
rms(total) = 0.40877E-01 rms(broyden)= 0.40822E-01
rms(prec ) = 0.51263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.9167 2.4297 1.7528 1.7528 1.9260 1.9260 1.4048 1.4048 0.8598 0.8598
0.7509 0.7509 0.8105 0.6860 0.6860 0.5279 0.5279 0.5513 0.5513 0.4634
0.3800 0.3499 0.3499 0.2558 0.2558 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13379.18562833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.30907709
PAW double counting = 64481195.31744695-64481673.91263696
entropy T*S EENTRO = -0.01729834
eigenvalues EBANDS = -2755.44550898
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88107678 eV
energy without entropy = 6253.89837512 energy(sigma->0) = 6253.88684290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4398078E-03 (-0.2118112E-04)
number of electron 169.9999826 magnetization
augmentation part 53.6792985 magnetization
Broyden mixing:
rms(total) = 0.26704E-01 rms(broyden)= 0.26698E-01
rms(prec ) = 0.34303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
3.1347 2.3248 1.8442 1.8442 1.7809 1.7809 1.5837 1.5837 0.9127 0.9127
0.8976 0.8976 0.7499 0.7499 0.7037 0.7037 0.6017 0.6017 0.5270 0.5270
0.4690 0.3818 0.3501 0.3501 0.2558 0.2558 0.1888 0.1888 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4298.97512825
-Hartree energ DENC = -13379.23345955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.31074720
PAW double counting = 64480829.83157495-64481308.43378254
entropy T*S EENTRO = -0.01764402
eigenvalues EBANDS = -2755.39154478
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6253.88151659 eV
energy without entropy = 6253.89916062 energy(sigma->0) = 6253.88739793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------