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 23:11:24
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 0.159 0.190 0.794- 4 1.86 20 1.93 15 2.30 17 2.32 9 2.45 6 3.35
2 0.568 0.697 0.932- 8 0.50 17 1.92 16 2.39 6 2.51 9 2.54 6 2.59 4 3.02 4 3.10
3 0.747 0.144 0.184- 5 2.44 5 2.71
4 0.186 0.208 0.895- 17 1.35 1 1.86 6 2.21 9 2.29 20 2.45 8 2.57 6 2.87 2 3.02
2 3.10
5 0.217 0.221 0.133- 21 2.05 19 2.26 3 2.44 3 2.71
6 0.760 0.189 0.944- 17 1.97 8 2.21 4 2.21 15 2.45 2 2.51 2 2.59 4 2.87 1 3.35
7 0.704 0.689 0.529- 18 1.15
8 0.538 0.596 0.930- 2 0.50 6 2.21 4 2.57
9 0.030 0.767 0.864- 4 2.29 1 2.45 2 2.54
10 0.674 0.185 0.707- 13 1.09
11 0.882 0.911 0.661-
12 0.295 0.637 0.632-
13 0.611 0.982 0.730- 10 1.09
14 0.371 0.472 0.546-
15 0.716 0.363 0.819- 20 0.63 1 2.30 6 2.45
16 0.607 0.671 0.061- 22 0.95 2 2.39
17 0.419 0.047 0.894- 4 1.35 2 1.92 6 1.97 1 2.32
18 0.901 0.813 0.511- 7 1.15
19 0.180 0.786 0.083- 5 2.26
20 0.833 0.422 0.815- 15 0.63 1 1.93 4 2.45
21 0.973 0.557 0.165- 5 2.05
22 0.801 0.717 0.057- 16 0.95
-----------------------------------------------------------------------------
| |
| 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)
0.159194490 0.189694800 0.794145670
0.567629620 0.697126510 0.931720600
0.746972910 0.144047840 0.183518050
0.185668800 0.207602970 0.894800240
0.216669990 0.221438330 0.132574820
0.759880940 0.188555870 0.944329620
0.703939150 0.688831620 0.528822190
0.537729960 0.595578500 0.930187030
0.029863150 0.766934330 0.863655510
0.673766470 0.184533480 0.706776970
0.882127890 0.910745150 0.660910400
0.294890150 0.636603100 0.631948380
0.610515000 0.981638840 0.729562910
0.371247170 0.472042150 0.545543910
0.716037930 0.362622740 0.819145680
0.607243590 0.670839820 0.061425130
0.419493920 0.046531000 0.894314560
0.901445240 0.812831750 0.510718310
0.180301770 0.785950200 0.082955930
0.833216770 0.422242660 0.814666930
0.973199070 0.557337640 0.164848270
0.800786400 0.717193380 0.057221060
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)
0.15919449 0.18969480 0.79414567
0.56762962 0.69712651 0.93172060
0.74697291 0.14404784 0.18351805
0.18566880 0.20760297 0.89480024
0.21666999 0.22143833 0.13257482
0.75988094 0.18855587 0.94432962
0.70393915 0.68883162 0.52882219
0.53772996 0.59557850 0.93018703
0.02986315 0.76693433 0.86365551
0.67376647 0.18453348 0.70677697
0.88212789 0.91074515 0.66091040
0.29489015 0.63660310 0.63194838
0.61051500 0.98163884 0.72956291
0.37124717 0.47204215 0.54554391
0.71603793 0.36262274 0.81914568
0.60724359 0.67083982 0.06142513
0.41949392 0.04653100 0.89431456
0.90144524 0.81283175 0.51071831
0.18030177 0.78595020 0.08295593
0.83321677 0.42224266 0.81466693
0.97319907 0.55733764 0.16484827
0.80078640 0.71719338 0.05722106
position of ions in cartesian coordinates (Angst):
0.75414728 0.89863549 14.59064780
2.68901477 3.30247650 17.11827897
3.53861236 0.68239351 3.37173309
0.87956324 0.98347132 16.43995006
1.02642424 1.04901316 2.43576535
3.59976118 0.89324007 17.34994147
3.33474982 3.26318137 9.71592318
2.54737201 2.82141616 17.09010306
0.14146980 3.63317499 15.86773541
3.19181369 0.87418492 12.98544364
4.17887799 4.31444568 12.14274816
1.39697426 3.01576077 11.61063592
2.89217439 4.65028823 13.40408425
1.75869808 2.23619112 10.02314733
3.39206500 1.71784183 15.04996698
2.87667684 3.17794935 1.12854917
1.98725596 0.22042991 16.43102678
4.27038949 3.85060346 9.38330494
0.85413817 3.72325830 1.52412939
3.94717281 2.00027749 14.96767998
4.61030676 2.64025888 3.02871770
3.79354139 3.39753868 1.05130880
--------------------------------------------------------------------------------------------------------
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 53156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3212. 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 1353
Maximum index for augmentation-charges 938 (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 : 1278
total energy-change (2. order) : 0.3138218E+04 (-0.7499289E+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 = 13705.86859531
-Hartree energ DENC = -28703.82203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.70340810
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00671812
eigenvalues EBANDS = -142.78034124
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3138.21800881 eV
energy without entropy = 3138.22472693 energy(sigma->0) = 3138.22024818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.2000058E+04 (-0.1926313E+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 = 13705.86859531
-Hartree energ DENC = -28703.82203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.70340810
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00811960
eigenvalues EBANDS = -2142.83662718
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1138.16032139 eV
energy without entropy = 1138.16844099 energy(sigma->0) = 1138.16302792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4420334E+03 (-0.4255621E+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 = 13705.86859531
-Hartree energ DENC = -28703.82203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.70340810
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02883851
eigenvalues EBANDS = -2584.84934207
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.12688758 eV
energy without entropy = 696.15572610 energy(sigma->0) = 696.13650042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3795486E+02 (-0.3633635E+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 = 13705.86859531
-Hartree energ DENC = -28703.82203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.70340810
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03895067
eigenvalues EBANDS = -2622.79409352
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.17202398 eV
energy without entropy = 658.21097465 energy(sigma->0) = 658.18500753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1765084E+01 (-0.1742583E+01)
number of electron 169.9999855 magnetization
augmentation part 55.1033087 magnetization
Broyden mixing:
rms(total) = 0.81830E+02 rms(broyden)= 0.81828E+02
rms(prec ) = 0.81854E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28703.82203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.70340810
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04067660
eigenvalues EBANDS = -2624.55745128
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.40694028 eV
energy without entropy = 656.44761688 energy(sigma->0) = 656.42049915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1690672E+02 (-0.1413479E+02)
number of electron 169.9999920 magnetization
augmentation part 52.1622489 magnetization
Broyden mixing:
rms(total) = 0.42901E+02 rms(broyden)= 0.42899E+02
rms(prec ) = 0.43103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
2.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28821.08053334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.83110018
PAW double counting = 545853.12584626 -546138.26010890
entropy T*S EENTRO = -0.01114835
eigenvalues EBANDS = -2467.00058614
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.31366211 eV
energy without entropy = 673.32481046 energy(sigma->0) = 673.31737823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.5193255E+03 (-0.3690974E+03)
number of electron 169.9999779 magnetization
augmentation part 53.7193134 magnetization
Broyden mixing:
rms(total) = 0.23466E+02 rms(broyden)= 0.23462E+02
rms(prec ) = 0.27655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
1.7213 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -29608.73254624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.50860999
PAW double counting = 2140034.36225154 -2140413.17461233
entropy T*S EENTRO = -0.00116854
eigenvalues EBANDS = -2101.68348130
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.98814553 eV
energy without entropy = 153.98931408 energy(sigma->0) = 153.98853505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4550913E+03 (-0.3389040E+03)
number of electron 169.9999775 magnetization
augmentation part 53.1998135 magnetization
Broyden mixing:
rms(total) = 0.81202E+01 rms(broyden)= 0.81173E+01
rms(prec ) = 0.95956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
1.8438 0.4284 0.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28747.74591466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.05693946
PAW double counting = 1768649.50072764 -1768995.39199396
entropy T*S EENTRO = 0.00218931
eigenvalues EBANDS = -2537.05161634
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.07942385 eV
energy without entropy = 609.07723454 energy(sigma->0) = 609.07869408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.4112205E+02 (-0.8057495E+02)
number of electron 169.9999839 magnetization
augmentation part 54.5202503 magnetization
Broyden mixing:
rms(total) = 0.54835E+01 rms(broyden)= 0.54821E+01
rms(prec ) = 0.62717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
1.8859 0.5510 0.5510 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28838.34127739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.29460407
PAW double counting = 1806086.65176507 -1806439.49677618
entropy T*S EENTRO = -0.01217475
eigenvalues EBANDS = -2397.60376285
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.20147037 eV
energy without entropy = 650.21364512 energy(sigma->0) = 650.20552862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.3112768E+02 (-0.1114829E+02)
number of electron 169.9999867 magnetization
augmentation part 54.3883040 magnetization
Broyden mixing:
rms(total) = 0.43406E+01 rms(broyden)= 0.43389E+01
rms(prec ) = 0.53283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
1.9139 0.6135 0.6135 0.3333 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28930.38629230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.41073902
PAW double counting = 1831037.30911884 -1831389.36722425
entropy T*S EENTRO = -0.13340345
eigenvalues EBANDS = -2280.21287684
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.32915343 eV
energy without entropy = 681.46255688 energy(sigma->0) = 681.37362124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1388810E+02 (-0.3534917E+01)
number of electron 169.9999812 magnetization
augmentation part 53.8893933 magnetization
Broyden mixing:
rms(total) = 0.35615E+01 rms(broyden)= 0.35596E+01
rms(prec ) = 0.44539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.9339 0.6521 0.6521 0.3380 0.3380 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28915.79391330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.14747638
PAW double counting = 1839545.83354387 -1839898.07332984
entropy T*S EENTRO = 0.04209906
eigenvalues EBANDS = -2282.64771221
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 695.21725636 eV
energy without entropy = 695.17515730 energy(sigma->0) = 695.20322334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1001701E+02 (-0.1324189E+01)
number of electron 169.9999887 magnetization
augmentation part 53.1848150 magnetization
Broyden mixing:
rms(total) = 0.27420E+01 rms(broyden)= 0.27345E+01
rms(prec ) = 0.33539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.9426 0.6838 0.6838 0.4247 0.4247 0.3235 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28934.46464529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.36251817
PAW double counting = 1852895.85901499 -1853248.17097901
entropy T*S EENTRO = -0.03793986
eigenvalues EBANDS = -2255.02279546
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.23426594 eV
energy without entropy = 705.27220580 energy(sigma->0) = 705.24691256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.5005791E+01 (-0.3893086E+00)
number of electron 169.9999879 magnetization
augmentation part 53.1710381 magnetization
Broyden mixing:
rms(total) = 0.19527E+01 rms(broyden)= 0.19512E+01
rms(prec ) = 0.25390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
1.9436 0.6782 0.6782 0.4935 0.4935 0.2823 0.2823 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28910.77057355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.21539900
PAW double counting = 1860205.53643878 -1860558.26993058
entropy T*S EENTRO = -0.08029251
eigenvalues EBANDS = -2273.10007684
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.24005672 eV
energy without entropy = 710.32034922 energy(sigma->0) = 710.26682089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.1283404E+01 (-0.3111958E+00)
number of electron 169.9999859 magnetization
augmentation part 52.9608626 magnetization
Broyden mixing:
rms(total) = 0.17166E+01 rms(broyden)= 0.17157E+01
rms(prec ) = 0.19875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.9408 0.6818 0.6818 0.5839 0.5839 0.3580 0.3580 0.2385 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28906.23644940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.91733925
PAW double counting = 1864970.48257707 -1865323.76182516
entropy T*S EENTRO = -0.07893015
eigenvalues EBANDS = -2275.50834378
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.52346023 eV
energy without entropy = 711.60239038 energy(sigma->0) = 711.54977028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.7114553E-01 (-0.2479808E+00)
number of electron 169.9999893 magnetization
augmentation part 53.3291232 magnetization
Broyden mixing:
rms(total) = 0.17924E+01 rms(broyden)= 0.17908E+01
rms(prec ) = 0.25830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
1.9959 1.1086 1.1086 0.6577 0.6577 0.4657 0.4657 0.3912 0.1523 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28900.04013066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.64932008
PAW double counting = 1862838.31587320 -1863191.59959654
entropy T*S EENTRO = -0.04283360
eigenvalues EBANDS = -2281.53941019
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.45231470 eV
energy without entropy = 711.49514830 energy(sigma->0) = 711.46659257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8330046E+00 (-0.1724112E+01)
number of electron 169.9999847 magnetization
augmentation part 52.3954524 magnetization
Broyden mixing:
rms(total) = 0.15188E+01 rms(broyden)= 0.15114E+01
rms(prec ) = 0.19126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
2.1479 1.0464 1.0464 0.7491 0.7491 0.4861 0.4861 0.4345 0.2870 0.1492
0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28853.74897042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.93650672
PAW double counting = 1893087.89122863 -1893442.32921887
entropy T*S EENTRO = -0.03802755
eigenvalues EBANDS = -2325.13529159
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.28531931 eV
energy without entropy = 712.32334686 energy(sigma->0) = 712.29799516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.2184804E-01 (-0.3817223E+00)
number of electron 169.9999853 magnetization
augmentation part 52.2079235 magnetization
Broyden mixing:
rms(total) = 0.18087E+01 rms(broyden)= 0.18061E+01
rms(prec ) = 0.24339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.1484 1.0447 1.0447 0.7474 0.7474 0.4875 0.4875 0.4350 0.2851 0.1490
0.1490 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28848.16819045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.70791899
PAW double counting = 1914415.38160530 -1914770.94833457
entropy T*S EENTRO = 0.02361593
eigenvalues EBANDS = -2329.39854027
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.30716735 eV
energy without entropy = 712.28355142 energy(sigma->0) = 712.29929537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.2477741E+00 (-0.2470729E-01)
number of electron 169.9999854 magnetization
augmentation part 52.2331358 magnetization
Broyden mixing:
rms(total) = 0.17838E+01 rms(broyden)= 0.17837E+01
rms(prec ) = 0.23526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.1697 1.0464 1.0464 0.7326 0.7326 0.4943 0.4943 0.4423 0.2932 0.1505
0.1505 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28848.95922650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.71175414
PAW double counting = 1914946.02744083 -1915301.67801520
entropy T*S EENTRO = 0.00393423
eigenvalues EBANDS = -2328.26003847
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.55494144 eV
energy without entropy = 712.55100721 energy(sigma->0) = 712.55363003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) : 0.1286895E+00 (-0.9806132E-02)
number of electron 169.9999849 magnetization
augmentation part 52.2407537 magnetization
Broyden mixing:
rms(total) = 0.17057E+01 rms(broyden)= 0.17056E+01
rms(prec ) = 0.23096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
2.1629 1.2510 1.2510 0.7514 0.7514 0.6440 0.6440 0.4393 0.4393 0.3963
0.2759 0.1494 0.1563 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13705.86859531
-Hartree energ DENC = -28849.92721518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.74917627
PAW double counting = 1921555.39358249 -1921911.25208067
entropy T*S EENTRO = 0.01168023
eigenvalues EBANDS = -2327.00060459
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.68363096 eV
energy without entropy = 712.67195073 energy(sigma->0) = 712.67973755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------