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 22:53:21
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 0.637 0.852 0.960- 8 2.40 10 2.49 5 2.54 13 2.54 5 2.86 4 3.15
2 0.406 0.079 0.695- 17 0.81 22 1.06 19 1.58 20 2.22
3 0.003 0.250 0.197- 9 2.45 4 2.85 6 3.36
4 0.374 0.889 0.118- 9 1.87 3 2.85 1 3.15
5 0.098 0.608 0.929- 13 1.04 8 2.31 10 2.36 14 2.48 1 2.54 1 2.86
6 0.601 0.454 0.338- 12 0.82 18 2.29 3 3.36
7 0.419 0.395 0.547-
8 0.227 0.141 0.942- 5 2.31 1 2.40
9 0.656 0.869 0.189- 4 1.87 3 2.45
10 0.774 0.707 0.835- 5 2.36 1 2.49
11 0.225 0.247 0.454-
12 0.768 0.428 0.328- 6 0.82
13 0.194 0.555 0.978- 5 1.04 1 2.54
14 0.517 0.384 0.872- 5 2.48
15 0.030 0.458 0.615- 16 1.48
16 0.894 0.715 0.644- 15 1.48
17 0.427 0.109 0.652- 22 0.49 2 0.81 19 1.21
18 0.036 0.646 0.362- 6 2.29
19 0.568 0.906 0.635- 22 1.20 17 1.21 2 1.58
20 0.082 0.398 0.724- 2 2.22
21 0.850 0.974 0.461-
22 0.522 0.148 0.650- 17 0.49 2 1.06 19 1.20
-----------------------------------------------------------------------------
| |
| 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)
0.636772700 0.851826240 0.960377600
0.405943940 0.078517810 0.695329880
0.003362630 0.249924110 0.196502320
0.374224950 0.889138360 0.117570630
0.098261720 0.608210360 0.928779500
0.601276970 0.454045050 0.337853560
0.418725470 0.395410200 0.546961500
0.226566290 0.140710410 0.941748420
0.655809590 0.869032650 0.188907040
0.773806460 0.707090270 0.834778550
0.225229950 0.246810410 0.454191570
0.768358380 0.428322590 0.327842210
0.194232200 0.555147830 0.977542660
0.516972050 0.383507540 0.871867740
0.030055780 0.457973090 0.615176890
0.893950420 0.714946140 0.644187800
0.426797210 0.108549770 0.652204780
0.035670170 0.646116490 0.362362000
0.568447400 0.906056760 0.634841010
0.082268830 0.398312010 0.724159280
0.850425570 0.973841890 0.460871080
0.521763230 0.148192760 0.649610640
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)
0.63677270 0.85182624 0.96037760
0.40594394 0.07851781 0.69532988
0.00336263 0.24992411 0.19650232
0.37422495 0.88913836 0.11757063
0.09826172 0.60821036 0.92877950
0.60127697 0.45404505 0.33785356
0.41872547 0.39541020 0.54696150
0.22656629 0.14071041 0.94174842
0.65580959 0.86903265 0.18890704
0.77380646 0.70709027 0.83477855
0.22522995 0.24681041 0.45419157
0.76835838 0.42832259 0.32784221
0.19423220 0.55514783 0.97754266
0.51697205 0.38350754 0.87186774
0.03005578 0.45797309 0.61517689
0.89395042 0.71494614 0.64418780
0.42679721 0.10854977 0.65220478
0.03567017 0.64611649 0.36236200
0.56844740 0.90605676 0.63484101
0.08226883 0.39831201 0.72415928
0.85042557 0.97384189 0.46087108
0.52176323 0.14819276 0.64961064
position of ions in cartesian coordinates (Angst):
3.01656421 4.03533089 17.64478715
1.92306605 0.37196007 12.77512901
0.01592969 1.18395799 3.61028996
1.77280463 4.21208848 2.16009697
0.46549230 2.88125669 17.06424285
2.84841135 2.15093399 6.20730237
1.98361561 1.87316488 10.04919237
1.07330569 0.66658320 17.30251770
3.10674710 4.11684230 3.47074371
3.66573013 3.34967752 15.33718595
1.06697509 1.16920755 8.34475271
3.63992110 2.02907976 6.02336624
0.92013037 2.62988516 17.96015668
2.44903618 1.81677876 16.01861674
0.14238234 2.16954218 11.30249736
4.23488451 3.38689290 11.83550784
2.02185362 0.51422957 11.98280189
0.16897923 3.06082826 6.65759006
2.69288881 4.29223551 11.66378151
0.38972966 1.88691154 13.30480465
4.02869554 4.61335197 8.46747374
2.47173330 0.70202912 11.93514038
--------------------------------------------------------------------------------------------------------
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 1358
Maximum index for augmentation-charges 906 (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 : 1236
total energy-change (2. order) : 0.2676100E+04 (-0.7266902E+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 = -6701.01242037
-Hartree energ DENC = -8871.73976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54221279
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01415349
eigenvalues EBANDS = -18.95916052
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2676.10011386 eV
energy without entropy = 2676.08596037 energy(sigma->0) = 2676.09539603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1942489E+04 (-0.1862412E+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 = -6701.01242037
-Hartree energ DENC = -8871.73976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54221279
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02125437
eigenvalues EBANDS = -1961.41245089
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.61141563 eV
energy without entropy = 733.63267000 energy(sigma->0) = 733.61850042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4500203E+03 (-0.4305111E+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 = -6701.01242037
-Hartree energ DENC = -8871.73976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54221279
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01526223
eigenvalues EBANDS = -2411.43872140
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.59113726 eV
energy without entropy = 283.60639948 energy(sigma->0) = 283.59622467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4476511E+02 (-0.4269332E+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 = -6701.01242037
-Hartree energ DENC = -8871.73976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54221279
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00661425
eigenvalues EBANDS = -2456.22570975
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.82602538 eV
energy without entropy = 238.81941114 energy(sigma->0) = 238.82382063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2540921E+01 (-0.2497680E+01)
number of electron 170.0000060 magnetization
augmentation part 55.2132245 magnetization
Broyden mixing:
rms(total) = 0.79075E+02 rms(broyden)= 0.79074E+02
rms(prec ) = 0.79111E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -8871.73976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54221279
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00339275
eigenvalues EBANDS = -2458.76340936
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.28510428 eV
energy without entropy = 236.28171153 energy(sigma->0) = 236.28397336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4815287E+02 (-0.2789336E+02)
number of electron 169.9999994 magnetization
augmentation part 50.6777686 magnetization
Broyden mixing:
rms(total) = 0.46704E+02 rms(broyden)= 0.46703E+02
rms(prec ) = 0.46831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3393
2.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9207.69581553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.82226517
PAW double counting = 364841.27018816 -365131.38234420
entropy T*S EENTRO = 0.01332713
eigenvalues EBANDS = -2051.41771903
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.43797841 eV
energy without entropy = 284.42465128 energy(sigma->0) = 284.43353603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4450461E+03 (-0.2985628E+03)
number of electron 169.9999984 magnetization
augmentation part 52.0564771 magnetization
Broyden mixing:
rms(total) = 0.37420E+02 rms(broyden)= 0.37418E+02
rms(prec ) = 0.39211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.2826 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -8909.87155531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.32547123
PAW double counting = 1801408.42451318 -1801804.40301803
entropy T*S EENTRO = -0.02152830
eigenvalues EBANDS = -2673.89003729
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.60807779 eV
energy without entropy = -160.58654948 energy(sigma->0) = -160.60090169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2302456E+03 (-0.6428298E+02)
number of electron 170.0000140 magnetization
augmentation part 54.2354281 magnetization
Broyden mixing:
rms(total) = 0.14893E+02 rms(broyden)= 0.14891E+02
rms(prec ) = 0.16617E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.0381 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -8935.28742643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.18504259
PAW double counting = 1661380.04426129 -1661767.95489965
entropy T*S EENTRO = 0.00471038
eigenvalues EBANDS = -2425.18223904
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.63752586 eV
energy without entropy = 69.63281547 energy(sigma->0) = 69.63595573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1594835E+03 (-0.1230584E+03)
number of electron 169.9999979 magnetization
augmentation part 52.0492624 magnetization
Broyden mixing:
rms(total) = 0.78426E+01 rms(broyden)= 0.78403E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
2.0316 0.4927 0.4927 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -8969.14764911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.24811306
PAW double counting = 1494978.13346212 -1495349.05748065
entropy T*S EENTRO = -0.00041783
eigenvalues EBANDS = -2254.88312845
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.12097587 eV
energy without entropy = 229.12139370 energy(sigma->0) = 229.12111515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.6327819E+02 (-0.4671504E+02)
number of electron 170.0000044 magnetization
augmentation part 53.5772539 magnetization
Broyden mixing:
rms(total) = 0.45168E+01 rms(broyden)= 0.45125E+01
rms(prec ) = 0.54419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.0300 0.5143 0.5143 0.2932 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9018.74642670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.74278203
PAW double counting = 1477440.60321781 -1477813.93553423
entropy T*S EENTRO = -0.02570429
eigenvalues EBANDS = -2139.06724151
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.39916984 eV
energy without entropy = 292.42487413 energy(sigma->0) = 292.40773793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.3477523E+01 (-0.2170029E+02)
number of electron 170.0000054 magnetization
augmentation part 53.5049480 magnetization
Broyden mixing:
rms(total) = 0.33889E+01 rms(broyden)= 0.33847E+01
rms(prec ) = 0.38983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.1279 0.5958 0.5958 0.2631 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9020.30438593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.10374937
PAW double counting = 1471256.55633002 -1471625.15663374
entropy T*S EENTRO = 0.02734211
eigenvalues EBANDS = -2141.17778531
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.87669324 eV
energy without entropy = 295.84935113 energy(sigma->0) = 295.86757920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6387185E+01 (-0.8000550E+01)
number of electron 170.0000000 magnetization
augmentation part 52.5640725 magnetization
Broyden mixing:
rms(total) = 0.40480E+01 rms(broyden)= 0.40450E+01
rms(prec ) = 0.46837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
2.2162 0.6414 0.6414 0.3445 0.3445 0.2123 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9041.87436161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.17586656
PAW double counting = 1517487.54059042 -1517855.08830688
entropy T*S EENTRO = 0.01728882
eigenvalues EBANDS = -2116.33527610
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.26387793 eV
energy without entropy = 302.24658911 energy(sigma->0) = 302.25811499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.7558590E+01 (-0.9967203E+00)
number of electron 170.0000012 magnetization
augmentation part 51.7766397 magnetization
Broyden mixing:
rms(total) = 0.25238E+01 rms(broyden)= 0.25201E+01
rms(prec ) = 0.26692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.2839 0.6737 0.6737 0.4769 0.2956 0.2956 0.2535 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9065.07911531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.44494431
PAW double counting = 1569625.36066293 -1569992.77438554
entropy T*S EENTRO = -0.01564024
eigenvalues EBANDS = -2086.94207484
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.82246803 eV
energy without entropy = 309.83810828 energy(sigma->0) = 309.82768145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.2718966E+00 (-0.1038075E+01)
number of electron 170.0000018 magnetization
augmentation part 51.7472590 magnetization
Broyden mixing:
rms(total) = 0.27052E+01 rms(broyden)= 0.27040E+01
rms(prec ) = 0.29774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
2.3139 0.7166 0.7166 0.5550 0.3085 0.3085 0.2256 0.2243 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9059.60746113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.89634709
PAW double counting = 1602584.74200992 -1602952.67329138
entropy T*S EENTRO = -0.03298520
eigenvalues EBANDS = -2091.60212460
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.55057143 eV
energy without entropy = 309.58355662 energy(sigma->0) = 309.56156649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.9601726E+00 (-0.8112967E+00)
number of electron 170.0000044 magnetization
augmentation part 52.1879217 magnetization
Broyden mixing:
rms(total) = 0.13182E+01 rms(broyden)= 0.13155E+01
rms(prec ) = 0.14647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
2.2729 0.8351 0.8351 0.5690 0.5690 0.3058 0.3058 0.2320 0.2320 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9051.22330921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.35627056
PAW double counting = 1625761.97254097 -1626130.43737271
entropy T*S EENTRO = 0.00800283
eigenvalues EBANDS = -2097.99346518
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.51074398 eV
energy without entropy = 310.50274115 energy(sigma->0) = 310.50807637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5348404E-02 (-0.3985655E+00)
number of electron 170.0000029 magnetization
augmentation part 51.8142589 magnetization
Broyden mixing:
rms(total) = 0.33782E+01 rms(broyden)= 0.33773E+01
rms(prec ) = 0.34433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
2.4387 1.0812 1.0812 0.6470 0.6470 0.3056 0.3056 0.2736 0.2736 0.1952
0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9054.22428570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.37467937
PAW double counting = 1625450.76856875 -1625818.45942111
entropy T*S EENTRO = -0.00978802
eigenvalues EBANDS = -2095.76173764
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.51609238 eV
energy without entropy = 310.52588040 energy(sigma->0) = 310.51935506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.2515438E-01 (-0.3256283E+00)
number of electron 170.0000009 magnetization
augmentation part 51.8319231 magnetization
Broyden mixing:
rms(total) = 0.15939E+01 rms(broyden)= 0.15908E+01
rms(prec ) = 0.20127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.8157 1.1875 1.1875 0.6773 0.6773 0.4033 0.2905 0.2905 0.3208 0.2315
0.1969 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9051.67080320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.15518930
PAW double counting = 1689314.24438213 -1689682.07527208
entropy T*S EENTRO = -0.00377839
eigenvalues EBANDS = -2097.93654771
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.54124677 eV
energy without entropy = 310.54502516 energy(sigma->0) = 310.54250623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4889510E+00 (-0.1038230E+01)
number of electron 170.0000048 magnetization
augmentation part 52.0567621 magnetization
Broyden mixing:
rms(total) = 0.16493E+01 rms(broyden)= 0.16458E+01
rms(prec ) = 0.17948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
2.7677 1.2486 1.2486 0.6998 0.6998 0.4901 0.2974 0.2974 0.3082 0.3082
0.1883 0.1883 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9053.32270365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.17027230
PAW double counting = 1745201.91307884 -1745569.13424411
entropy T*S EENTRO = 0.00682235
eigenvalues EBANDS = -2096.43110467
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.03019777 eV
energy without entropy = 311.02337542 energy(sigma->0) = 311.02792365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2746333E+00 (-0.1700245E+00)
number of electron 170.0000052 magnetization
augmentation part 51.7280368 magnetization
Broyden mixing:
rms(total) = 0.89574E+00 rms(broyden)= 0.89335E+00
rms(prec ) = 0.10025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
2.6834 1.4897 0.7196 0.7196 0.8218 0.6727 0.2954 0.2954 0.3138 0.3138
0.2067 0.2067 0.1937 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9056.70616628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.39056424
PAW double counting = 1736038.20766641 -1736404.50403238
entropy T*S EENTRO = 0.00173673
eigenvalues EBANDS = -2093.91301439
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.30483105 eV
energy without entropy = 311.30309431 energy(sigma->0) = 311.30425213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1323464E+00 (-0.2126477E-01)
number of electron 170.0000046 magnetization
augmentation part 51.7037896 magnetization
Broyden mixing:
rms(total) = 0.59137E+00 rms(broyden)= 0.59120E+00
rms(prec ) = 0.67111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.6572 1.5085 0.7281 0.7281 0.7570 0.6949 0.3140 0.3140 0.2931 0.2931
0.2430 0.2430 0.1886 0.1886 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9055.95470130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.34658049
PAW double counting = 1724179.60022133 -1724545.83008964
entropy T*S EENTRO = 0.00601018
eigenvalues EBANDS = -2094.55892031
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.43717746 eV
energy without entropy = 311.43116728 energy(sigma->0) = 311.43517407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.4877180E-01 (-0.4327245E-02)
number of electron 170.0000046 magnetization
augmentation part 51.7312721 magnetization
Broyden mixing:
rms(total) = 0.49234E+00 rms(broyden)= 0.49232E+00
rms(prec ) = 0.57452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.8538 1.2137 1.2137 0.8588 0.8588 0.6361 0.6361 0.4984 0.3745 0.2925
0.2925 0.2706 0.2706 0.1966 0.1966 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9055.18706370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.30057381
PAW double counting = 1720930.32502610 -1721296.66231064
entropy T*S EENTRO = 0.00647670
eigenvalues EBANDS = -2095.12482973
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.48594926 eV
energy without entropy = 311.47947257 energy(sigma->0) = 311.48379036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9494084E-01 (-0.1006174E-01)
number of electron 170.0000043 magnetization
augmentation part 51.7590371 magnetization
Broyden mixing:
rms(total) = 0.43633E+00 rms(broyden)= 0.43604E+00
rms(prec ) = 0.48054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.8488 1.2916 1.2916 1.1582 1.1582 0.6637 0.6637 0.4935 0.4935 0.3854
0.2914 0.2914 0.2605 0.2605 0.1955 0.1955 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -6701.01242037
-Hartree energ DENC = -9054.95286935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.25531044
PAW double counting = 1730534.22032160 -1730901.26114601
entropy T*S EENTRO = 0.00271019
eigenvalues EBANDS = -2094.51151347
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.58089010 eV
energy without entropy = 311.57817991 energy(sigma->0) = 311.57998670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------