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 23:35:01
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 0.569 0.666 0.350- 14 1.77 16 2.20
2 0.297 0.167 0.178- 3 1.35 16 2.28 9 2.53
3 0.475 0.205 0.122- 2 1.35 9 2.52 11 2.52 6 3.10 6 3.32
4 0.722 0.257 0.756- 20 2.22 19 2.26 15 2.42
5 0.053 0.577 0.543- 12 2.17 10 2.41 20 2.44
6 0.944 0.376 0.013- 9 1.31 7 2.21 18 2.34 3 3.10 3 3.32
7 0.002 0.934 0.048- 11 1.49 6 2.21
8 0.805 0.078 0.442-
9 0.016 0.418 0.080- 6 1.31 3 2.52 2 2.53
10 0.818 0.980 0.595- 22 0.41 5 2.41
11 0.243 0.761 0.076- 7 1.49 3 2.52
12 0.720 0.416 0.613- 20 1.66 5 2.17
13 0.374 0.575 0.672- 17 1.48
14 0.373 0.493 0.419- 1 1.77
15 0.441 0.022 0.848- 19 1.37 4 2.42
16 0.587 0.883 0.245- 1 2.20 2 2.28
17 0.315 0.789 0.729- 13 1.48
18 0.762 0.325 0.895- 6 2.34
19 0.596 0.839 0.806- 21 1.03 15 1.37 4 2.26
20 0.004 0.371 0.664- 12 1.66 4 2.22 5 2.44
21 0.524 0.722 0.850- 19 1.03
22 0.773 0.927 0.582- 10 0.41
-----------------------------------------------------------------------------
| |
| 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)
0.569183550 0.665583750 0.350452340
0.296737700 0.167426500 0.178172210
0.475207770 0.204799640 0.122031400
0.721871260 0.256739160 0.756283350
0.053347030 0.576776630 0.543150160
0.944042960 0.376222530 0.012732580
0.002414900 0.934137640 0.047719010
0.804833460 0.078079290 0.442246890
0.016438730 0.418336060 0.080471450
0.818321590 0.979882100 0.595129680
0.242642150 0.760984360 0.075543540
0.720205420 0.415616230 0.612984340
0.374198810 0.575213300 0.672278570
0.372826260 0.492776080 0.419091640
0.441137030 0.021699550 0.848344050
0.587486600 0.883039290 0.244641400
0.314932050 0.789499910 0.728579380
0.761726490 0.324662010 0.894861490
0.596110640 0.838941480 0.806244780
0.004088040 0.370524150 0.664366690
0.524186250 0.721576720 0.849700000
0.773033710 0.926645560 0.582227210
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)
0.56918355 0.66558375 0.35045234
0.29673770 0.16742650 0.17817221
0.47520777 0.20479964 0.12203140
0.72187126 0.25673916 0.75628335
0.05334703 0.57677663 0.54315016
0.94404296 0.37622253 0.01273258
0.00241490 0.93413764 0.04771901
0.80483346 0.07807929 0.44224689
0.01643873 0.41833606 0.08047145
0.81832159 0.97988210 0.59512968
0.24264215 0.76098436 0.07554354
0.72020542 0.41561623 0.61298434
0.37419881 0.57521330 0.67227857
0.37282626 0.49277608 0.41909164
0.44113703 0.02169955 0.84834405
0.58748660 0.88303929 0.24464140
0.31493205 0.78949991 0.72857938
0.76172649 0.32466201 0.89486149
0.59611064 0.83894148 0.80624478
0.00408804 0.37052415 0.66436669
0.52418625 0.72157672 0.84970000
0.77303371 0.92664556 0.58222721
position of ions in cartesian coordinates (Angst):
2.69637616 3.15304993 6.43877673
1.40572660 0.79314454 3.27351525
2.25118751 0.97019119 2.24205362
3.41969906 1.21624272 13.89501248
0.25271928 2.73234663 9.97916753
4.47218639 1.78226770 0.23393264
0.01144003 4.42526222 0.87672992
3.81271341 0.36988268 8.12529597
0.07787470 1.98177087 1.47848264
3.87661032 4.64196608 10.93417478
1.14946138 3.60498838 1.38794333
3.41180753 1.96888630 11.26221416
1.77268080 2.72494071 12.35161282
1.76617866 2.33441334 7.69987012
2.08978522 0.10279663 15.58642163
2.78308265 4.18319554 4.49473773
1.49191815 3.74007424 13.38601409
3.60850405 1.53801160 16.44107539
2.82393705 3.97429230 14.81294184
0.01936615 1.75527294 12.20624975
2.48321180 3.41830375 15.61133417
3.66206940 4.38977021 10.69712079
--------------------------------------------------------------------------------------------------------
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 53159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3215. 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 1356
Maximum index for augmentation-charges 934 (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 : 1188
total energy-change (2. order) : 0.2363717E+04 (-0.7013617E+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 = -8069.30301043
-Hartree energ DENC = -8048.35891436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.85367956
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01145122
eigenvalues EBANDS = 226.28135333
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2363.71675417 eV
energy without entropy = 2363.72820539 energy(sigma->0) = 2363.72057124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1909551E+04 (-0.1831085E+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 = -8069.30301043
-Hartree energ DENC = -8048.35891436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.85367956
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00516987
eigenvalues EBANDS = -1683.28601239
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.16600954 eV
energy without entropy = 454.16083967 energy(sigma->0) = 454.16428625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4322409E+03 (-0.4161784E+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 = -8069.30301043
-Hartree energ DENC = -8048.35891436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.85367956
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01014584
eigenvalues EBANDS = -2115.51159194
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.92511428 eV
energy without entropy = 21.93526012 energy(sigma->0) = 21.92849623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3800191E+02 (-0.3656938E+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 = -8069.30301043
-Hartree energ DENC = -8048.35891436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.85367956
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00925281
eigenvalues EBANDS = -2153.53289707
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.07679220 eV
energy without entropy = -16.08604501 energy(sigma->0) = -16.07987647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1882545E+01 (-0.1874433E+01)
number of electron 169.9999914 magnetization
augmentation part 55.0504833 magnetization
Broyden mixing:
rms(total) = 0.73303E+01 rms(broyden)= 0.73263E+01
rms(prec ) = 0.75617E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8048.35891436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.85367956
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01129443
eigenvalues EBANDS = -2155.41748418
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.95933768 eV
energy without entropy = -17.97063211 energy(sigma->0) = -17.96310249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1349237E+02 (-0.1640143E+02)
number of electron 169.9999924 magnetization
augmentation part 51.3766675 magnetization
Broyden mixing:
rms(total) = 0.56124E+01 rms(broyden)= 0.56093E+01
rms(prec ) = 0.65100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8208.52680338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33915491
PAW double counting = 21701.59016536 -21953.86749818
entropy T*S EENTRO = 0.00224179
eigenvalues EBANDS = -1991.54171429
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.46696712 eV
energy without entropy = -4.46920891 energy(sigma->0) = -4.46771438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.1452086E+02 (-0.2490371E+02)
number of electron 169.9999921 magnetization
augmentation part 52.0422888 magnetization
Broyden mixing:
rms(total) = 0.43745E+01 rms(broyden)= 0.43693E+01
rms(prec ) = 0.58218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
1.4930 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8226.81577482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.44395890
PAW double counting = 27144.26781845 -27414.68979264
entropy T*S EENTRO = -0.01865045
eigenvalues EBANDS = -1966.71287258
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.98782648 eV
energy without entropy = -18.96917603 energy(sigma->0) = -18.98160967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.9858055E+00 (-0.1600610E+02)
number of electron 169.9999819 magnetization
augmentation part 52.0041400 magnetization
Broyden mixing:
rms(total) = 0.41045E+01 rms(broyden)= 0.40995E+01
rms(prec ) = 0.55767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
1.8406 0.3553 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8167.41166240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.33821969
PAW double counting = 34847.04466286 -35133.05574645
entropy T*S EENTRO = -0.03579139
eigenvalues EBANDS = -2007.41918993
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.00202095 eV
energy without entropy = -17.96622955 energy(sigma->0) = -17.99009048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2328197E+02 (-0.8398818E+01)
number of electron 169.9999932 magnetization
augmentation part 53.4773637 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20722E+01
rms(prec ) = 0.30052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
2.1936 0.5165 0.5165 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8153.40585336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.05242440
PAW double counting = 38836.52137042 -39130.00418536
entropy T*S EENTRO = 0.00386155
eigenvalues EBANDS = -1990.42515034
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.27995397 eV
energy without entropy = 5.27609242 energy(sigma->0) = 5.27866679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2089241E+01 (-0.7889651E+01)
number of electron 169.9999886 magnetization
augmentation part 51.9099147 magnetization
Broyden mixing:
rms(total) = 0.19278E+01 rms(broyden)= 0.19226E+01
rms(prec ) = 0.27541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
2.3564 0.5821 0.5821 0.3016 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8183.17116596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.35724098
PAW double counting = 42618.26666268 -42910.53353715
entropy T*S EENTRO = 0.02724484
eigenvalues EBANDS = -1962.11473726
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.36919480 eV
energy without entropy = 7.34194996 energy(sigma->0) = 7.36011319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.6258594E+01 (-0.2335333E+01)
number of electron 169.9999883 magnetization
augmentation part 52.0132857 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.13811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
2.4063 0.5864 0.5864 0.3349 0.3075 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8179.49417386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.65495322
PAW double counting = 44405.29147278 -44698.89840315
entropy T*S EENTRO = 0.05375081
eigenvalues EBANDS = -1958.51729768
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.62778878 eV
energy without entropy = 13.57403797 energy(sigma->0) = 13.60987184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2573108E+00 (-0.5297433E+00)
number of electron 169.9999925 magnetization
augmentation part 51.8672875 magnetization
Broyden mixing:
rms(total) = 0.18401E+01 rms(broyden)= 0.18339E+01
rms(prec ) = 0.22655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.4484 0.7207 0.4782 0.4782 0.2096 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8171.00268027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.55532521
PAW double counting = 44804.19420074 -45097.88444576
entropy T*S EENTRO = 0.00295926
eigenvalues EBANDS = -1966.51774627
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.88509958 eV
energy without entropy = 13.88214032 energy(sigma->0) = 13.88411316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.2139772E-01 (-0.1534517E+01)
number of electron 169.9999901 magnetization
augmentation part 51.9583325 magnetization
Broyden mixing:
rms(total) = 0.86251E+00 rms(broyden)= 0.85394E+00
rms(prec ) = 0.11289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.5430 0.7908 0.5799 0.5799 0.3917 0.2503 0.2191 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8173.16109973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.31734533
PAW double counting = 45157.86777928 -45452.70364413
entropy T*S EENTRO = 0.01214347
eigenvalues EBANDS = -1962.96351358
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.90649730 eV
energy without entropy = 13.89435383 energy(sigma->0) = 13.90244948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3998546E+00 (-0.1295158E+00)
number of electron 169.9999895 magnetization
augmentation part 52.0967977 magnetization
Broyden mixing:
rms(total) = 0.72094E+00 rms(broyden)= 0.71991E+00
rms(prec ) = 0.92465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.6109 0.8070 0.8070 0.5336 0.5336 0.3058 0.2104 0.2048 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8168.66571415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.03566573
PAW double counting = 45567.29758837 -45862.94347578
entropy T*S EENTRO = 0.00176211
eigenvalues EBANDS = -1965.95696103
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.30635191 eV
energy without entropy = 14.30458980 energy(sigma->0) = 14.30576454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.3718505E+00 (-0.3437604E-01)
number of electron 169.9999898 magnetization
augmentation part 52.1089624 magnetization
Broyden mixing:
rms(total) = 0.58540E+00 rms(broyden)= 0.58494E+00
rms(prec ) = 0.77974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.7228 1.1039 1.1039 0.5166 0.5166 0.4660 0.2787 0.2251 0.2251 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8166.18154942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.98480826
PAW double counting = 45747.53151863 -46043.09019375
entropy T*S EENTRO = 0.00596270
eigenvalues EBANDS = -1968.10983065
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.67820244 eV
energy without entropy = 14.67223974 energy(sigma->0) = 14.67621488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.4104079E+00 (-0.2522297E-01)
number of electron 169.9999904 magnetization
augmentation part 52.0387368 magnetization
Broyden mixing:
rms(total) = 0.17538E+00 rms(broyden)= 0.17232E+00
rms(prec ) = 0.19455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.6509 1.2010 1.2010 0.8518 0.5096 0.5096 0.3808 0.2874 0.2190 0.2190
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8163.62979806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.99034566
PAW double counting = 45825.52879161 -46120.42790443
entropy T*S EENTRO = -0.02162159
eigenvalues EBANDS = -1970.88868954
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08861031 eV
energy without entropy = 15.11023190 energy(sigma->0) = 15.09581751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.4555126E-01 (-0.2196481E-01)
number of electron 169.9999899 magnetization
augmentation part 52.0518433 magnetization
Broyden mixing:
rms(total) = 0.32151E+00 rms(broyden)= 0.32089E+00
rms(prec ) = 0.41789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.6682 1.4435 1.4435 0.8669 0.5292 0.5292 0.4671 0.3327 0.2834 0.2229
0.2229 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.80059606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.93561096
PAW double counting = 45731.97659791 -46026.75883846
entropy T*S EENTRO = 0.00685531
eigenvalues EBANDS = -1971.85405726
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.04305905 eV
energy without entropy = 15.03620375 energy(sigma->0) = 15.04077395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4331507E-01 (-0.7818872E-02)
number of electron 169.9999905 magnetization
augmentation part 52.0469324 magnetization
Broyden mixing:
rms(total) = 0.13938E+00 rms(broyden)= 0.13814E+00
rms(prec ) = 0.18455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7775
2.7962 1.5343 1.5343 0.7723 0.7723 0.5197 0.5197 0.4195 0.3312 0.2795
0.2226 0.2226 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8161.95505307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.91090709
PAW double counting = 45753.02745651 -46047.78103148
entropy T*S EENTRO = -0.01586871
eigenvalues EBANDS = -1972.63752287
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08637412 eV
energy without entropy = 15.10224284 energy(sigma->0) = 15.09166370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2702024E-02 (-0.7392447E-02)
number of electron 169.9999906 magnetization
augmentation part 52.0156449 magnetization
Broyden mixing:
rms(total) = 0.17990E+00 rms(broyden)= 0.17789E+00
rms(prec ) = 0.22148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.7913 1.5234 1.3757 0.7292 0.7292 0.5252 0.5252 0.4582 0.3342 0.3342
0.2809 0.2218 0.2218 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8161.31802531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.89844163
PAW double counting = 45780.08193992 -46074.79362830
entropy T*S EENTRO = -0.04261285
eigenvalues EBANDS = -1973.27992965
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08367210 eV
energy without entropy = 15.12628495 energy(sigma->0) = 15.09787638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.8703825E-02 (-0.2092594E-02)
number of electron 169.9999905 magnetization
augmentation part 52.0316268 magnetization
Broyden mixing:
rms(total) = 0.53756E-01 rms(broyden)= 0.53109E-01
rms(prec ) = 0.60464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.8136 1.8618 1.2951 0.9586 0.9586 0.5528 0.5528 0.4895 0.4895 0.3488
0.3488 0.2752 0.2223 0.2223 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8161.53571262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.89860779
PAW double counting = 45765.37296117 -46060.09814818
entropy T*S EENTRO = -0.03339726
eigenvalues EBANDS = -1973.04942163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.09237593 eV
energy without entropy = 15.12577319 energy(sigma->0) = 15.10350835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7266580E-02 (-0.1198628E-02)
number of electron 169.9999906 magnetization
augmentation part 52.0145221 magnetization
Broyden mixing:
rms(total) = 0.14025E+00 rms(broyden)= 0.14012E+00
rms(prec ) = 0.18140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
2.7546 2.0421 1.2962 1.2962 0.8273 0.8273 0.5302 0.5302 0.5139 0.5139
0.3318 0.3318 0.2744 0.2222 0.2222 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8161.79106633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.91933526
PAW double counting = 45740.57149360 -46035.25210347
entropy T*S EENTRO = -0.04107390
eigenvalues EBANDS = -1972.85896248
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08510935 eV
energy without entropy = 15.12618324 energy(sigma->0) = 15.09880065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.4322912E-02 (-0.4135812E-02)
number of electron 169.9999903 magnetization
augmentation part 52.0362965 magnetization
Broyden mixing:
rms(total) = 0.74002E-01 rms(broyden)= 0.72014E-01
rms(prec ) = 0.93405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.6827 2.3159 1.4589 1.4589 0.8038 0.8038 0.5921 0.5921 0.5286 0.5286
0.3710 0.1836 0.2221 0.2221 0.3170 0.3170 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.17353971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.91541398
PAW double counting = 45714.57730306 -46009.30876116
entropy T*S EENTRO = -0.02382963
eigenvalues EBANDS = -1972.43464094
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08943226 eV
energy without entropy = 15.11326189 energy(sigma->0) = 15.09737547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.8214466E-03 (-0.1741696E-03)
number of electron 169.9999904 magnetization
augmentation part 52.0352328 magnetization
Broyden mixing:
rms(total) = 0.61018E-01 rms(broyden)= 0.60977E-01
rms(prec ) = 0.78712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
2.5807 2.5807 1.3952 1.3952 0.7986 0.7986 0.8679 0.5233 0.5233 0.5398
0.5398 0.4217 0.1836 0.2222 0.2222 0.3233 0.3233 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.33278030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.92003971
PAW double counting = 45702.66570914 -45997.40260337
entropy T*S EENTRO = -0.02451157
eigenvalues EBANDS = -1972.27472947
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08861081 eV
energy without entropy = 15.11312238 energy(sigma->0) = 15.09678133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1315578E-02 (-0.1407659E-03)
number of electron 169.9999904 magnetization
augmentation part 52.0284334 magnetization
Broyden mixing:
rms(total) = 0.20170E-01 rms(broyden)= 0.19925E-01
rms(prec ) = 0.25243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
2.6758 2.6758 1.4991 1.4991 1.0695 1.0695 0.6787 0.6363 0.6363 0.5244
0.5244 0.4695 0.4453 0.1836 0.2222 0.2222 0.3231 0.3231 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.36948319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.92493580
PAW double counting = 45696.17267456 -45990.89486284
entropy T*S EENTRO = -0.02835370
eigenvalues EBANDS = -1972.25247090
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08992639 eV
energy without entropy = 15.11828009 energy(sigma->0) = 15.09937762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9635795E-03 (-0.1877870E-03)
number of electron 169.9999905 magnetization
augmentation part 52.0240855 magnetization
Broyden mixing:
rms(total) = 0.28118E-01 rms(broyden)= 0.27723E-01
rms(prec ) = 0.35561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
2.7332 2.7332 1.6636 1.6636 1.0346 1.0346 0.7756 0.7756 0.5243 0.5243
0.5616 0.5023 0.5023 0.3972 0.1836 0.2222 0.2222 0.3225 0.3225 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.29137258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.92293954
PAW double counting = 45694.09357072 -45988.81062506
entropy T*S EENTRO = -0.03210467
eigenvalues EBANDS = -1972.33093180
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08896281 eV
energy without entropy = 15.12106748 energy(sigma->0) = 15.09966437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.3279105E-04 (-0.8494452E-04)
number of electron 169.9999904 magnetization
augmentation part 52.0265303 magnetization
Broyden mixing:
rms(total) = 0.26025E-02 rms(broyden)= 0.20570E-02
rms(prec ) = 0.23412E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
2.6543 2.6543 2.1157 1.2835 1.2835 0.9920 0.9920 0.6991 0.6991 0.7211
0.5240 0.5240 0.4640 0.4640 0.1836 0.2222 0.2222 0.2735 0.3227 0.3227
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -8069.30301043
-Hartree energ DENC = -8162.33316514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.92187172
PAW double counting = 45690.96061027 -45985.68861755
entropy T*S EENTRO = -0.03004753
eigenvalues EBANDS = -1972.27914283
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08899560 eV
energy without entropy = 15.11904313 energy(sigma->0) = 15.09901145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------