vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:52:12
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.324 0.085 0.325- 13 1.46 12 1.75 20 2.56 2 3.10 3 3.22
2 0.036 0.964 0.473- 20 0.59 5 2.00 11 2.07 6 2.80 1 3.10 6 3.32 5 3.38
3 0.772 0.992 0.196- 10 0.55 13 2.11 1 3.22
4 0.643 0.980 0.693- 16 1.58 14 2.05 18 2.40
5 0.372 0.789 0.522- 2 2.00 6 2.09 14 2.10 16 2.29 20 2.33 2 3.38
6 0.607 0.575 0.444- 11 1.66 5 2.09 12 2.39 2 2.80 2 3.32
7 0.866 0.488 0.137-
8 0.939 0.761 0.834-
9 0.612 0.614 0.003-
10 0.696 0.014 0.218- 3 0.55
11 0.854 0.331 0.434- 21 0.97 6 1.66 2 2.07
12 0.618 0.015 0.380- 1 1.75 6 2.39
13 0.086 0.022 0.277- 1 1.46 3 2.11
14 0.725 0.817 0.591- 16 1.13 4 2.05 5 2.10
15 0.982 0.413 0.883- 17 1.31
16 0.631 0.027 0.608- 14 1.13 4 1.58 5 2.29
17 0.136 0.413 0.943- 15 1.31
18 0.096 0.918 0.749- 4 2.40
19 0.117 0.534 0.034-
20 0.046 0.987 0.442- 2 0.59 5 2.33 1 2.56
21 0.910 0.325 0.384- 11 0.97
22 0.826 0.108 0.342-
-----------------------------------------------------------------------------
| |
| 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)
0.323933570 0.084704170 0.325158180
0.036382750 0.964238000 0.473408870
0.771779850 0.991868170 0.195742680
0.643011920 0.979708860 0.692649300
0.371930420 0.789375970 0.522252390
0.607088080 0.575263980 0.443690770
0.866482110 0.488104350 0.137129590
0.938821850 0.760874410 0.834482960
0.612179750 0.613634630 0.003422410
0.696333390 0.013894260 0.217885980
0.854466400 0.330911470 0.434330220
0.618003370 0.014545850 0.379938920
0.085589980 0.022471430 0.276956550
0.725116320 0.817461470 0.591119190
0.981952970 0.413353310 0.883349930
0.630829050 0.027240330 0.607857520
0.136115450 0.413074530 0.942723890
0.096059130 0.918374660 0.749216590
0.116542750 0.534126180 0.034105650
0.046120550 0.987016070 0.441973810
0.910219820 0.325381560 0.383646580
0.826298150 0.108373720 0.342159290
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)
0.32393357 0.08470417 0.32515818
0.03638275 0.96423800 0.47340887
0.77177985 0.99186817 0.19574268
0.64301192 0.97970886 0.69264930
0.37193042 0.78937597 0.52225239
0.60708808 0.57526398 0.44369077
0.86648211 0.48810435 0.13712959
0.93882185 0.76087441 0.83448296
0.61217975 0.61363463 0.00342241
0.69633339 0.01389426 0.21788598
0.85446640 0.33091147 0.43433022
0.61800337 0.01454585 0.37993892
0.08558998 0.02247143 0.27695655
0.72511632 0.81746147 0.59111919
0.98195297 0.41335331 0.88334993
0.63082905 0.02724033 0.60785752
0.13611545 0.41307453 0.94272389
0.09605913 0.91837466 0.74921659
0.11654275 0.53412618 0.03410565
0.04612055 0.98701607 0.44197381
0.91021982 0.32538156 0.38364658
0.82629815 0.10837372 0.34215929
position of ions in cartesian coordinates (Angst):
1.53456078 0.40126652 5.97405320
0.17235491 4.56785575 8.69782755
3.65612953 4.69874733 3.59633328
3.04612108 4.64114539 12.72587935
1.76193482 3.73948710 9.59521782
2.87594015 2.72518079 8.15182403
4.10475971 2.31228209 2.51944905
4.44745259 3.60446752 15.33175515
2.90006076 2.90695292 0.06287912
3.29871928 0.06582086 4.00316682
4.04783804 1.56761698 7.97984489
2.92764882 0.06890762 6.98052659
0.40546284 0.10645323 5.08845622
3.43507179 3.87253570 10.86049101
4.65177635 1.95816623 16.22957626
2.98840753 0.12904480 11.16802033
0.64481564 1.95684558 17.32043978
0.45505803 4.35058873 13.76517660
0.55209447 2.53029993 0.62661492
0.21848550 4.67576162 8.12027874
4.31195705 1.54142030 7.04864654
3.91439744 0.51339557 6.28641052
--------------------------------------------------------------------------------------------------------
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 53166. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3222. 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 1360
Maximum index for augmentation-charges 935 (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 : 1344
total energy-change (2. order) : 0.3335164E+04 (-0.7519605E+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 = 2413.74099553
-Hartree energ DENC = -17112.22369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41703641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01268319
eigenvalues EBANDS = -247.01241681
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3335.16432945 eV
energy without entropy = 3335.17701264 energy(sigma->0) = 3335.16855718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2026632E+04 (-0.1948827E+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 = 2413.74099553
-Hartree energ DENC = -17112.22369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41703641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00908236
eigenvalues EBANDS = -2273.64793315
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1308.53241393 eV
energy without entropy = 1308.54149630 energy(sigma->0) = 1308.53544139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4477226E+03 (-0.4315397E+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 = 2413.74099553
-Hartree energ DENC = -17112.22369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41703641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00485316
eigenvalues EBANDS = -2721.38450043
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.80978218 eV
energy without entropy = 860.80492902 energy(sigma->0) = 860.80816446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3834939E+02 (-0.3710537E+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 = 2413.74099553
-Hartree energ DENC = -17112.22369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41703641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.05437332
eigenvalues EBANDS = -2759.78341330
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.46038947 eV
energy without entropy = 822.40601615 energy(sigma->0) = 822.44226503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.1911858E+01 (-0.1905717E+01)
number of electron 169.9999851 magnetization
augmentation part 56.5532161 magnetization
Broyden mixing:
rms(total) = 0.98724E+02 rms(broyden)= 0.98722E+02
rms(prec ) = 0.98759E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17112.22369978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41703641
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.05209407
eigenvalues EBANDS = -2761.69299239
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 820.54853113 eV
energy without entropy = 820.49643706 energy(sigma->0) = 820.53116644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.8555229E+01 (-0.2153375E+02)
number of electron 170.0000047 magnetization
augmentation part 51.3709155 magnetization
Broyden mixing:
rms(total) = 0.51454E+02 rms(broyden)= 0.51454E+02
rms(prec ) = 0.51997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
2.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17266.74032365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.85886050
PAW double counting = 771444.95272035 -771742.57260665
entropy T*S EENTRO = 0.01301373
eigenvalues EBANDS = -2585.09985441
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 811.99330249 eV
energy without entropy = 811.98028876 energy(sigma->0) = 811.98896458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1651580E+04 (-0.1531858E+04)
number of electron 169.9999799 magnetization
augmentation part 39.5288905 magnetization
Broyden mixing:
rms(total) = 0.52995E+02 rms(broyden)= 0.52992E+02
rms(prec ) = 0.62032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
1.9150 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -18728.76739113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.54665521
PAW double counting = 2957120.79499193 -2957551.62366618
entropy T*S EENTRO = -0.00706620
eigenvalues EBANDS = -2627.11180033
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.58678407 eV
energy without entropy = -839.57971787 energy(sigma->0) = -839.58442867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1543047E+04 (-0.5235892E+03)
number of electron 169.9999716 magnetization
augmentation part 56.7322938 magnetization
Broyden mixing:
rms(total) = 0.12899E+02 rms(broyden)= 0.12896E+02
rms(prec ) = 0.16528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
1.8567 0.3784 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17407.44612972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.05831959
PAW double counting = 2673188.88673087 -2673582.32846536
entropy T*S EENTRO = 0.00021881
eigenvalues EBANDS = -2432.29168501
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.46048182 eV
energy without entropy = 703.46026301 energy(sigma->0) = 703.46040888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1235271E+03 (-0.2046072E+03)
number of electron 169.9999784 magnetization
augmentation part 56.1715930 magnetization
Broyden mixing:
rms(total) = 0.64055E+01 rms(broyden)= 0.64026E+01
rms(prec ) = 0.75478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
1.9583 0.5437 0.5437 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17274.26769780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.93986124
PAW double counting = 2607533.57580497 -2607933.84018778
entropy T*S EENTRO = -0.00591718
eigenvalues EBANDS = -2443.99573484
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.98762124 eV
energy without entropy = 826.99353842 energy(sigma->0) = 826.98959363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.2392025E+02 (-0.3915502E+02)
number of electron 169.9999818 magnetization
augmentation part 55.6165218 magnetization
Broyden mixing:
rms(total) = 0.72178E+01 rms(broyden)= 0.72147E+01
rms(prec ) = 0.82144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
1.9952 0.5492 0.5492 0.3355 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17315.10054997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.78453897
PAW double counting = 2725527.17773064 -2725921.91791778
entropy T*S EENTRO = -0.00322700
eigenvalues EBANDS = -2389.61419781
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 850.90786966 eV
energy without entropy = 850.91109667 energy(sigma->0) = 850.90894533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.8025068E+01 (-0.7754947E+01)
number of electron 169.9999827 magnetization
augmentation part 55.0130073 magnetization
Broyden mixing:
rms(total) = 0.63781E+01 rms(broyden)= 0.63764E+01
rms(prec ) = 0.70029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.0685 0.6979 0.6979 0.3942 0.3942 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17303.73068015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.93756549
PAW double counting = 2793930.34384338 -2794324.61329456
entropy T*S EENTRO = -0.02304107
eigenvalues EBANDS = -2394.56294772
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 858.93293799 eV
energy without entropy = 858.95597906 energy(sigma->0) = 858.94061834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1573066E+02 (-0.1103761E+01)
number of electron 169.9999832 magnetization
augmentation part 54.4069827 magnetization
Broyden mixing:
rms(total) = 0.50012E+01 rms(broyden)= 0.50007E+01
rms(prec ) = 0.55782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.0830 0.7607 0.7607 0.3546 0.3546 0.2934 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17282.50115449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.21473383
PAW double counting = 2910982.95341224 -2911375.69976441
entropy T*S EENTRO = 0.01974070
eigenvalues EBANDS = -2402.90486463
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 874.66359586 eV
energy without entropy = 874.64385516 energy(sigma->0) = 874.65701562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1031867E+02 (-0.5953990E+00)
number of electron 169.9999838 magnetization
augmentation part 54.3979216 magnetization
Broyden mixing:
rms(total) = 0.40461E+01 rms(broyden)= 0.40457E+01
rms(prec ) = 0.46784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.0866 0.8906 0.8906 0.4864 0.4864 0.3662 0.3662 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17280.60462671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.49882152
PAW double counting = 2954873.45747868 -2955265.89380423
entropy T*S EENTRO = -0.00030971
eigenvalues EBANDS = -2395.05678152
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 884.98227065 eV
energy without entropy = 884.98258036 energy(sigma->0) = 884.98237388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.9846455E+01 (-0.1507305E+01)
number of electron 169.9999927 magnetization
augmentation part 53.2356811 magnetization
Broyden mixing:
rms(total) = 0.38700E+01 rms(broyden)= 0.38671E+01
rms(prec ) = 0.43031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
2.0958 0.8875 0.8875 0.4812 0.4812 0.3960 0.3493 0.2514 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17266.65092179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.30771678
PAW double counting = 3009703.45922600 -3010094.54447600
entropy T*S EENTRO = -0.02214227
eigenvalues EBANDS = -2402.30216988
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 894.82872546 eV
energy without entropy = 894.85086773 energy(sigma->0) = 894.83610622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2688678E+01 (-0.1337888E+01)
number of electron 169.9999898 magnetization
augmentation part 53.5237411 magnetization
Broyden mixing:
rms(total) = 0.25224E+01 rms(broyden)= 0.25182E+01
rms(prec ) = 0.26450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.1101 0.9024 0.9024 0.5469 0.5469 0.4816 0.3285 0.3285 0.2313 0.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17268.99520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.47155581
PAW double counting = 3021618.17146721 -3022009.46946535
entropy T*S EENTRO = 0.00704999
eigenvalues EBANDS = -2397.24948774
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.51740303 eV
energy without entropy = 897.51035304 energy(sigma->0) = 897.51505304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2932478E+00 (-0.3969378E+00)
number of electron 169.9999877 magnetization
augmentation part 53.7517618 magnetization
Broyden mixing:
rms(total) = 0.23515E+01 rms(broyden)= 0.23506E+01
rms(prec ) = 0.26766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
2.1323 1.0650 1.0650 0.7030 0.7030 0.4338 0.4338 0.3433 0.3433 0.2419
0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17283.37694605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.53759220
PAW double counting = 3025763.67574957 -3026156.23618147
entropy T*S EENTRO = 0.00831275
eigenvalues EBANDS = -2381.37936876
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.81065086 eV
energy without entropy = 897.80233811 energy(sigma->0) = 897.80787994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.3020650E+00 (-0.1410713E+01)
number of electron 169.9999944 magnetization
augmentation part 53.0763102 magnetization
Broyden mixing:
rms(total) = 0.29974E+01 rms(broyden)= 0.29933E+01
rms(prec ) = 0.34888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.1657 1.2038 1.2038 0.7698 0.7698 0.4719 0.4719 0.4467 0.3306 0.3306
0.2363 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17301.69423614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.97609687
PAW double counting = 3068505.75154288 -3068899.22089044
entropy T*S EENTRO = -0.00174159
eigenvalues EBANDS = -2363.27954838
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.11271583 eV
energy without entropy = 898.11445741 energy(sigma->0) = 898.11329636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.7752299E+00 (-0.2807673E+01)
number of electron 169.9999867 magnetization
augmentation part 53.5870423 magnetization
Broyden mixing:
rms(total) = 0.20029E+01 rms(broyden)= 0.19991E+01
rms(prec ) = 0.24558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.2049 1.1664 1.1664 0.8421 0.8421 0.5351 0.5351 0.4694 0.3376 0.3376
0.2261 0.2261 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17316.65390652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.03968457
PAW double counting = 3082480.99836851 -3082875.29218063
entropy T*S EENTRO = -0.03532791
eigenvalues EBANDS = -2346.75018496
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.88794568 eV
energy without entropy = 898.92327360 energy(sigma->0) = 898.89972165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1343098E+01 (-0.2890742E+00)
number of electron 169.9999892 magnetization
augmentation part 53.4368184 magnetization
Broyden mixing:
rms(total) = 0.12191E+01 rms(broyden)= 0.12163E+01
rms(prec ) = 0.13541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
2.2421 1.0310 1.0310 1.0666 1.0666 0.6239 0.6239 0.4008 0.4008 0.3455
0.3455 0.2359 0.1623 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17329.58137872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.63216202
PAW double counting = 3107093.35123883 -3107487.57248273
entropy T*S EENTRO = 0.01496039
eigenvalues EBANDS = -2333.19494870
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.23104370 eV
energy without entropy = 900.21608332 energy(sigma->0) = 900.22605691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1350732E+00 (-0.2381985E+00)
number of electron 169.9999913 magnetization
augmentation part 53.1140213 magnetization
Broyden mixing:
rms(total) = 0.12057E+01 rms(broyden)= 0.12038E+01
rms(prec ) = 0.13811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
2.2630 1.0340 1.0340 1.0842 1.0842 0.6196 0.6196 0.4085 0.4085 0.3694
0.3007 0.3007 0.2123 0.2123 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17336.21648167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.18205607
PAW double counting = 3131544.86276426 -3131938.81374817
entropy T*S EENTRO = -0.03111900
eigenvalues EBANDS = -2327.19884718
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.36611695 eV
energy without entropy = 900.39723594 energy(sigma->0) = 900.37648994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.1885301E+00 (-0.3275865E-01)
number of electron 169.9999909 magnetization
augmentation part 53.2137787 magnetization
Broyden mixing:
rms(total) = 0.84589E+00 rms(broyden)= 0.84558E+00
rms(prec ) = 0.93384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.3537 1.2774 1.2774 1.0452 1.0452 0.7845 0.7845 0.5364 0.5364 0.3549
0.3549 0.3363 0.3363 0.2331 0.1762 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17340.75562779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.26583185
PAW double counting = 3139309.53601575 -3139703.27199815
entropy T*S EENTRO = -0.05061037
eigenvalues EBANDS = -2322.75045683
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.55464709 eV
energy without entropy = 900.60525745 energy(sigma->0) = 900.57151721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1371771E+00 (-0.1478466E-01)
number of electron 169.9999906 magnetization
augmentation part 53.1930591 magnetization
Broyden mixing:
rms(total) = 0.50513E+00 rms(broyden)= 0.50490E+00
rms(prec ) = 0.57597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
2.6081 1.6289 1.0896 1.0896 0.8632 0.8632 0.8585 0.8585 0.5180 0.5180
0.3565 0.3565 0.3297 0.3297 0.2325 0.1776 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 2413.74099553
-Hartree energ DENC = -17356.20025024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.84930090
PAW double counting = 3160149.42980020 -3160542.66417435
entropy T*S EENTRO = -0.04273109
eigenvalues EBANDS = -2308.26161382
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.69182421 eV
energy without entropy = 900.73455530 energy(sigma->0) = 900.70606791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------