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 2023.05.14 00:06:15
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 0.664 0.014 0.256- 15 1.75 4 2.44 19 2.53 4 2.63
2 0.626 0.239 0.920- 3 0.84 10 1.24 16 1.78 18 2.35 7 2.50
3 0.609 0.136 0.957- 2 0.84 10 2.07 16 2.27 18 2.37 7 2.57
4 0.186 0.971 0.304- 15 0.76 19 2.18 1 2.44 1 2.63
5 0.117 0.494 0.124- 8 1.67 19 1.97 20 2.49
6 0.986 0.758 0.481- 17 1.21 22 1.91
7 0.312 0.572 0.988- 20 0.78 2 2.50 3 2.57
8 0.016 0.342 0.047- 5 1.67
9 0.170 0.594 0.623-
10 0.603 0.364 0.861- 2 1.24 3 2.07
11 0.748 0.203 0.416- 17 1.70
12 0.134 0.851 0.909-
13 0.274 0.791 0.801- 14 1.54
14 0.952 0.843 0.801- 13 1.54
15 0.340 0.935 0.297- 4 0.76 1 1.75
16 0.952 0.425 0.913- 2 1.78 3 2.27
17 0.959 0.008 0.471- 6 1.21 11 1.70
18 0.508 0.710 0.894- 2 2.35 3 2.37
19 0.253 0.748 0.201- 5 1.97 4 2.18 1 2.53
20 0.263 0.711 0.007- 7 0.78 5 2.49
21 0.184 0.359 0.535-
22 0.691 0.599 0.423- 6 1.91
-----------------------------------------------------------------------------
| |
| 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)
0.663807980 0.014247500 0.255908100
0.625533550 0.238762510 0.920045260
0.608925050 0.135723060 0.956955660
0.186259190 0.970723470 0.303822970
0.117263670 0.494357170 0.124214220
0.985810310 0.757673800 0.480810650
0.311854050 0.572011880 0.988084910
0.016468420 0.341691490 0.046628700
0.170333190 0.594471490 0.622916140
0.603121170 0.364448240 0.861192920
0.747784180 0.202838120 0.415829880
0.134294080 0.850690710 0.909043480
0.273502780 0.790606720 0.800667580
0.952092010 0.843091990 0.800585470
0.340270360 0.935498480 0.297329110
0.951646030 0.425033580 0.912863930
0.959170440 0.007790680 0.470727110
0.507771060 0.709526160 0.894236450
0.253417180 0.747552670 0.201470290
0.262760300 0.710999350 0.006741030
0.183593620 0.359114100 0.534861280
0.690965270 0.599462940 0.422777510
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)
0.66380798 0.01424750 0.25590810
0.62553355 0.23876251 0.92004526
0.60892505 0.13572306 0.95695566
0.18625919 0.97072347 0.30382297
0.11726367 0.49435717 0.12421422
0.98581031 0.75767380 0.48081065
0.31185405 0.57201188 0.98808491
0.01646842 0.34169149 0.04662870
0.17033319 0.59447149 0.62291614
0.60312117 0.36444824 0.86119292
0.74778418 0.20283812 0.41582988
0.13429408 0.85069071 0.90904348
0.27350278 0.79060672 0.80066758
0.95209201 0.84309199 0.80058547
0.34027036 0.93549848 0.29732911
0.95164603 0.42503358 0.91286393
0.95917044 0.00779068 0.47072711
0.50777106 0.70952616 0.89423645
0.25341718 0.74755267 0.20147029
0.26276030 0.71099935 0.00674103
0.18359362 0.35911410 0.53486128
0.69096527 0.59946294 0.42277751
position of ions in cartesian coordinates (Angst):
3.14463763 0.06749425 4.70173810
2.96332132 1.13108248 16.90377075
2.88464237 0.64295678 17.58191667
0.88236007 4.59857917 5.58206651
0.55550967 2.34190339 2.28215805
4.67004961 3.58930536 8.83381868
1.47733684 2.70977472 18.15384691
0.07801535 1.61868484 0.85669791
0.80691431 2.81617196 11.44468874
2.85714783 1.72648971 15.82249083
3.54245556 0.96089894 7.63994259
0.63618732 4.02995158 16.70163769
1.29565651 3.74531750 14.71047329
4.51031692 3.99395439 14.70896470
1.61195257 4.43170888 5.46275638
4.50820419 2.01349883 16.77182990
4.54384935 0.03690655 8.64855622
2.40544861 3.36121699 16.42959168
1.20050560 3.54135884 3.70156529
1.24476649 3.36819589 0.12385133
0.86973255 1.70122045 9.82687793
3.27328904 2.83981780 7.76758972
--------------------------------------------------------------------------------------------------------
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 1354
Maximum index for augmentation-charges 928 (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 : 1398
total energy-change (2. order) : 0.2877499E+04 (-0.7763493E+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 = 1892.86484551
-Hartree energ DENC = -16795.85169252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.02468255
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00847356
eigenvalues EBANDS = -500.80271470
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2877.49869169 eV
energy without entropy = 2877.49021813 energy(sigma->0) = 2877.49586717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2045266E+04 (-0.1962820E+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 = 1892.86484551
-Hartree energ DENC = -16795.85169252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.02468255
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00032247
eigenvalues EBANDS = -2546.05983465
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 832.23277571 eV
energy without entropy = 832.23309818 energy(sigma->0) = 832.23288320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) :-0.4325877E+03 (-0.4138040E+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 = 1892.86484551
-Hartree energ DENC = -16795.85169252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.02468255
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01129594
eigenvalues EBANDS = -2978.63659788
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.64503900 eV
energy without entropy = 399.65633494 energy(sigma->0) = 399.64880431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.4144046E+02 (-0.4017567E+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 = 1892.86484551
-Hartree energ DENC = -16795.85169252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.02468255
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01655112
eigenvalues EBANDS = -3020.07179968
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.20458203 eV
energy without entropy = 358.22113315 energy(sigma->0) = 358.21009907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2176875E+01 (-0.2163255E+01)
number of electron 170.0000061 magnetization
augmentation part 58.2989396 magnetization
Broyden mixing:
rms(total) = 0.71833E+02 rms(broyden)= 0.71832E+02
rms(prec ) = 0.71896E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16795.85169252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.02468255
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01407689
eigenvalues EBANDS = -3022.25114850
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.02770743 eV
energy without entropy = 356.04178432 energy(sigma->0) = 356.03239973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.1610220E+02 (-0.3639593E+02)
number of electron 170.0000072 magnetization
augmentation part 52.0806575 magnetization
Broyden mixing:
rms(total) = 0.52891E+02 rms(broyden)= 0.52890E+02
rms(prec ) = 0.53427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.2326
3.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -17026.35515386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.17622492
PAW double counting = 333098.67503628 -333393.98494443
entropy T*S EENTRO = -0.00906409
eigenvalues EBANDS = -2780.28193620
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.92550523 eV
energy without entropy = 339.93456932 energy(sigma->0) = 339.92852659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3024666E+04 (-0.2865525E+04)
number of electron 170.0000064 magnetization
augmentation part 31.5657351 magnetization
Broyden mixing:
rms(total) = 0.79069E+02 rms(broyden)= 0.79067E+02
rms(prec ) = 0.86640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.0808 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -17512.50159797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.14013565
PAW double counting = 2539383.63390138 -2539857.66120696
entropy T*S EENTRO = -0.00660282
eigenvalues EBANDS = -5116.05000735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2684.74003547 eV
energy without entropy = -2684.73343265 energy(sigma->0) = -2684.73783453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.3148004E+04 (-0.1511832E+04)
number of electron 170.0000056 magnetization
augmentation part 59.7889811 magnetization
Broyden mixing:
rms(total) = 0.25941E+02 rms(broyden)= 0.25940E+02
rms(prec ) = 0.27156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.1350 0.5703 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16374.37508344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.62852594
PAW double counting = 1566204.16896138 -1566595.41836842
entropy T*S EENTRO = -0.01825204
eigenvalues EBANDS = -3171.42666888
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.26445713 eV
energy without entropy = 463.28270917 energy(sigma->0) = 463.27054114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.9974939E+02 (-0.3786896E+03)
number of electron 170.0000062 magnetization
augmentation part 57.9158380 magnetization
Broyden mixing:
rms(total) = 0.78692E+01 rms(broyden)= 0.78670E+01
rms(prec ) = 0.10023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.4736 0.7020 0.7020 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16677.24025965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.19665723
PAW double counting = 1355269.91870666 -1355690.73723867
entropy T*S EENTRO = 0.00013533
eigenvalues EBANDS = -2960.32827496
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.51506855 eV
energy without entropy = 363.51493322 energy(sigma->0) = 363.51502344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2058554E+02 (-0.8083607E+02)
number of electron 170.0000125 magnetization
augmentation part 56.4965314 magnetization
Broyden mixing:
rms(total) = 0.50790E+01 rms(broyden)= 0.50707E+01
rms(prec ) = 0.61061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
2.2157 0.7259 0.7259 0.4410 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -17039.20009519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.22933203
PAW double counting = 1515762.24713005 -1516189.28957411
entropy T*S EENTRO = -0.01390081
eigenvalues EBANDS = -2582.57762202
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.10061254 eV
energy without entropy = 384.11451336 energy(sigma->0) = 384.10524615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3219271E+02 (-0.1549808E+02)
number of electron 170.0000074 magnetization
augmentation part 55.9540658 magnetization
Broyden mixing:
rms(total) = 0.41687E+01 rms(broyden)= 0.41657E+01
rms(prec ) = 0.48494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.2269 0.7738 0.7738 0.4666 0.4666 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16935.51131938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.76729586
PAW double counting = 1525739.17451976 -1526147.39214637
entropy T*S EENTRO = -0.02083718
eigenvalues EBANDS = -2675.42953002
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.29332528 eV
energy without entropy = 416.31416245 energy(sigma->0) = 416.30027100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.7320205E+01 (-0.3044977E+01)
number of electron 170.0000070 magnetization
augmentation part 54.8628623 magnetization
Broyden mixing:
rms(total) = 0.18970E+01 rms(broyden)= 0.18932E+01
rms(prec ) = 0.22333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
2.2442 0.7691 0.7691 0.4562 0.4562 0.3766 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16976.57435288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.60294467
PAW double counting = 1516675.93981850 -1517078.14333367
entropy T*S EENTRO = 0.02061510
eigenvalues EBANDS = -2634.93750383
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.61353048 eV
energy without entropy = 423.59291538 energy(sigma->0) = 423.60665878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1222419E+01 (-0.5960734E+00)
number of electron 170.0000079 magnetization
augmentation part 54.7279913 magnetization
Broyden mixing:
rms(total) = 0.16620E+01 rms(broyden)= 0.16598E+01
rms(prec ) = 0.18890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.2272 0.7278 0.7278 0.5363 0.5363 0.4265 0.4265 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16970.69535597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.88501790
PAW double counting = 1525429.79529962 -1525830.74632090
entropy T*S EENTRO = 0.01013087
eigenvalues EBANDS = -2641.11816445
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.83594967 eV
energy without entropy = 424.82581880 energy(sigma->0) = 424.83257271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.2415383E+00 (-0.3224025E+00)
number of electron 170.0000069 magnetization
augmentation part 54.5490275 magnetization
Broyden mixing:
rms(total) = 0.14463E+01 rms(broyden)= 0.14425E+01
rms(prec ) = 0.16140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2054 0.7845 0.7845 0.6864 0.6864 0.4741 0.4741 0.3137 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16978.22897035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.89949183
PAW double counting = 1520699.56649033 -1521099.33993358
entropy T*S EENTRO = -0.04076373
eigenvalues EBANDS = -2634.48416918
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.07748792 eV
energy without entropy = 425.11825165 energy(sigma->0) = 425.09107583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4482273E+00 (-0.1070922E+01)
number of electron 170.0000103 magnetization
augmentation part 54.6750310 magnetization
Broyden mixing:
rms(total) = 0.13716E+01 rms(broyden)= 0.13665E+01
rms(prec ) = 0.17480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
2.2467 0.9132 0.9132 0.8524 0.8524 0.5092 0.5092 0.3670 0.2588 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16986.42887265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.79147564
PAW double counting = 1515293.48320483 -1515692.07436036
entropy T*S EENTRO = 0.01839167
eigenvalues EBANDS = -2627.86592112
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.62926060 eV
energy without entropy = 424.61086893 energy(sigma->0) = 424.62313005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.5127667E+00 (-0.4792673E+00)
number of electron 170.0000060 magnetization
augmentation part 54.4635159 magnetization
Broyden mixing:
rms(total) = 0.21239E+01 rms(broyden)= 0.21188E+01
rms(prec ) = 0.26361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.2297 0.9922 0.9922 0.8577 0.8577 0.4885 0.4885 0.3523 0.3523 0.1602
0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16969.02346205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.67908180
PAW double counting = 1525702.86095697 -1526098.14244948
entropy T*S EENTRO = 0.01648950
eigenvalues EBANDS = -2647.95393206
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.14202729 eV
energy without entropy = 425.12553779 energy(sigma->0) = 425.13653079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2211063E+00 (-0.1808256E+01)
number of electron 170.0000100 magnetization
augmentation part 54.7529463 magnetization
Broyden mixing:
rms(total) = 0.14602E+01 rms(broyden)= 0.14557E+01
rms(prec ) = 0.18163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.1893 1.2724 1.2724 0.7968 0.7968 0.4697 0.4697 0.4809 0.4809 0.3082
0.1387 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16966.61109200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.89191922
PAW double counting = 1523970.37914285 -1524365.61813635
entropy T*S EENTRO = 0.04670381
eigenvalues EBANDS = -2649.43074655
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.36313358 eV
energy without entropy = 425.31642977 energy(sigma->0) = 425.34756564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.7850906E+00 (-0.1739506E+00)
number of electron 170.0000099 magnetization
augmentation part 54.9242083 magnetization
Broyden mixing:
rms(total) = 0.18036E+01 rms(broyden)= 0.18029E+01
rms(prec ) = 0.22042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.2995 1.5198 1.5198 0.7339 0.7339 0.5448 0.5448 0.4667 0.4667 0.3503
0.2700 0.1412 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16951.39206303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.85576486
PAW double counting = 1530480.59527815 -1530874.65935184
entropy T*S EENTRO = 0.04825555
eigenvalues EBANDS = -2665.57518327
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.57804301 eV
energy without entropy = 424.52978746 energy(sigma->0) = 424.56195783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) :-0.1475167E+00 (-0.5039000E-01)
number of electron 170.0000101 magnetization
augmentation part 54.9605496 magnetization
Broyden mixing:
rms(total) = 0.17473E+01 rms(broyden)= 0.17472E+01
rms(prec ) = 0.21759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
2.4241 1.6520 1.6520 0.7373 0.7373 0.6059 0.6059 0.4723 0.4723 0.3330
0.3269 0.3269 0.1411 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16941.66860561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.40947181
PAW double counting = 1548043.08113328 -1548436.97158141
entropy T*S EENTRO = 0.05019889
eigenvalues EBANDS = -2675.17543322
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.43052635 eV
energy without entropy = 424.38032746 energy(sigma->0) = 424.41379339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.4606062E+00 (-0.1795609E-01)
number of electron 170.0000097 magnetization
augmentation part 54.9044158 magnetization
Broyden mixing:
rms(total) = 0.15407E+01 rms(broyden)= 0.15406E+01
rms(prec ) = 0.19626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
2.5107 2.0906 2.0906 0.8340 0.8340 0.6918 0.6918 0.5248 0.5248 0.4455
0.4455 0.3267 0.2886 0.1410 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16937.24311160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.35377715
PAW double counting = 1569639.76609757 -1570033.29114550
entropy T*S EENTRO = 0.02669425
eigenvalues EBANDS = -2679.42652186
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.89113260 eV
energy without entropy = 424.86443834 energy(sigma->0) = 424.88223451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1357801E+01 (-0.1372088E+00)
number of electron 170.0000086 magnetization
augmentation part 54.5309226 magnetization
Broyden mixing:
rms(total) = 0.10544E+01 rms(broyden)= 0.10516E+01
rms(prec ) = 0.12535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
2.2874 2.1572 2.1572 0.8382 0.8382 0.7665 0.7665 0.6286 0.5174 0.5174
0.3957 0.3957 0.3072 0.3072 0.1410 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16934.20079294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.71569020
PAW double counting = 1603157.48607246 -1603548.85728268
entropy T*S EENTRO = -0.04977289
eigenvalues EBANDS = -2683.55032308
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.24893367 eV
energy without entropy = 426.29870655 energy(sigma->0) = 426.26552463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3798252E+00 (-0.6357123E-01)
number of electron 170.0000081 magnetization
augmentation part 54.4682882 magnetization
Broyden mixing:
rms(total) = 0.11011E+01 rms(broyden)= 0.11002E+01
rms(prec ) = 0.11988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
2.2664 1.9284 1.9284 0.8746 0.8746 0.9517 0.9517 0.5751 0.5751 0.5025
0.4357 0.4357 0.3786 0.2981 0.2981 0.1410 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16935.92332882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.99745419
PAW double counting = 1597875.21417670 -1598265.07683827
entropy T*S EENTRO = -0.04689169
eigenvalues EBANDS = -2683.24115583
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.62875887 eV
energy without entropy = 426.67565056 energy(sigma->0) = 426.64438944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1994676E+00 (-0.1552366E-01)
number of electron 170.0000085 magnetization
augmentation part 54.4621459 magnetization
Broyden mixing:
rms(total) = 0.93631E+00 rms(broyden)= 0.93607E+00
rms(prec ) = 0.10033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
2.3026 1.7284 1.7284 1.2647 1.2647 0.8505 0.8505 0.6190 0.6190 0.4763
0.4763 0.4404 0.4404 0.3242 0.3025 0.3025 0.1410 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16943.54470688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.34507094
PAW double counting = 1587803.66756146 -1588193.22804889
entropy T*S EENTRO = -0.04335100
eigenvalues EBANDS = -2676.07364172
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.82822650 eV
energy without entropy = 426.87157750 energy(sigma->0) = 426.84267683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9467883E-01 (-0.8243629E-02)
number of electron 170.0000082 magnetization
augmentation part 54.4373860 magnetization
Broyden mixing:
rms(total) = 0.60226E+00 rms(broyden)= 0.60198E+00
rms(prec ) = 0.67759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
2.2670 2.2670 1.4935 1.4935 1.2240 0.8360 0.8360 0.6447 0.6447 0.4870
0.4870 0.4483 0.4483 0.3576 0.3044 0.3044 0.1410 0.1410 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16951.58580655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.66907137
PAW double counting = 1574535.46171350 -1574924.90099489
entropy T*S EENTRO = -0.03548408
eigenvalues EBANDS = -2668.39093662
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.92290532 eV
energy without entropy = 426.95838940 energy(sigma->0) = 426.93473335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3308916E-01 (-0.1171897E-01)
number of electron 170.0000085 magnetization
augmentation part 54.4934563 magnetization
Broyden mixing:
rms(total) = 0.41607E+00 rms(broyden)= 0.41545E+00
rms(prec ) = 0.53799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
2.2146 2.2146 1.6261 1.6261 1.3234 0.8264 0.8264 0.6202 0.6202 0.5377
0.5377 0.4823 0.4823 0.3984 0.3984 0.3039 0.3039 0.2667 0.1410 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16955.00866508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.77543012
PAW double counting = 1562062.44256964 -1562451.92742263
entropy T*S EENTRO = -0.01280041
eigenvalues EBANDS = -2665.01845975
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.95599448 eV
energy without entropy = 426.96879489 energy(sigma->0) = 426.96026128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4437072E-01 (-0.3204295E-02)
number of electron 170.0000085 magnetization
augmentation part 54.5076665 magnetization
Broyden mixing:
rms(total) = 0.36546E+00 rms(broyden)= 0.36527E+00
rms(prec ) = 0.46513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
2.2633 2.2633 1.7451 1.7451 1.0526 0.8584 0.8584 0.9066 0.9066 0.6046
0.6046 0.5904 0.4848 0.4848 0.3881 0.3881 0.3062 0.3062 0.1410 0.1410
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16955.89551715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.84191863
PAW double counting = 1554846.52694230 -1555236.15487910
entropy T*S EENTRO = -0.01322431
eigenvalues EBANDS = -2664.01021776
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.00036520 eV
energy without entropy = 427.01358952 energy(sigma->0) = 427.00477331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.8416415E-02 (-0.1072386E-01)
number of electron 170.0000076 magnetization
augmentation part 54.4617280 magnetization
Broyden mixing:
rms(total) = 0.57401E+00 rms(broyden)= 0.57025E+00
rms(prec ) = 0.68443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.3562 2.3562 1.6649 1.6649 0.8510 0.8510 0.9456 0.9456 0.9347 0.6221
0.6221 0.5055 0.5055 0.3580 0.3580 0.3872 0.3872 0.3070 0.3070 0.1410
0.1410 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16954.51057935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.92441347
PAW double counting = 1551936.08162685 -1552325.58494991
entropy T*S EENTRO = -0.05396853
eigenvalues EBANDS = -2665.56993635
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.99194879 eV
energy without entropy = 427.04591732 energy(sigma->0) = 427.00993830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.3211050E-01 (-0.2162772E-02)
number of electron 170.0000076 magnetization
augmentation part 54.4281173 magnetization
Broyden mixing:
rms(total) = 0.44906E+00 rms(broyden)= 0.44876E+00
rms(prec ) = 0.55821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.3775 2.3775 1.7291 1.7291 0.8485 0.8485 0.9080 0.9080 0.8767 0.5144
0.5144 0.6147 0.6147 0.5007 0.5007 0.5219 0.3840 0.3840 0.3073 0.3073
0.1410 0.1410 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1892.86484551
-Hartree energ DENC = -16954.70152904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.96766772
PAW double counting = 1554630.57216741 -1555019.87892659
entropy T*S EENTRO = -0.06193090
eigenvalues EBANDS = -2665.57873190
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.02405929 eV
energy without entropy = 427.08599019 energy(sigma->0) = 427.04470292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------