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 23:32:38
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 0.028 0.696 0.582- 15 1.40 22 1.50 9 1.71
2 0.483 0.519 0.825- 6 2.74
3 0.898 0.734 0.172- 11 1.74 5 1.93 13 2.09 19 2.09 16 2.10 12 2.24 4 2.28 12 2.51
10 2.51 4 3.28
4 0.274 0.018 0.147- 16 0.66 12 1.39 3 2.28 11 2.46 10 2.51 5 2.56 5 3.14 3 3.28
5 0.111 0.445 0.222- 7 1.61 3 1.93 12 2.15 10 2.33 17 2.39 4 2.56 4 3.14
6 0.845 0.832 0.909- 14 2.38 2 2.74
7 0.120 0.196 0.281- 5 1.61
8 0.742 0.427 0.344-
9 0.715 0.527 0.567- 1 1.71
10 0.643 0.299 0.213- 5 2.33 3 2.51 4 2.51
11 0.613 0.643 0.117- 19 1.43 12 1.56 3 1.74 4 2.46
12 0.370 0.752 0.167- 16 1.25 4 1.39 11 1.56 5 2.15 3 2.24 3 2.51
13 0.054 0.569 0.075- 19 1.22 3 2.09
14 0.821 0.248 0.981- 21 0.92 18 1.41 6 2.38
15 0.147 0.738 0.651- 22 1.09 1 1.40
16 0.255 0.915 0.123- 4 0.66 12 1.25 3 2.10
17 0.271 0.692 0.327- 5 2.39
18 0.629 0.465 0.998- 14 1.41
19 0.822 0.670 0.061- 13 1.22 11 1.43 3 2.09
20 0.320 0.061 0.499-
21 0.713 0.270 0.940- 14 0.92
22 0.014 0.920 0.639- 15 1.09 1 1.50
-----------------------------------------------------------------------------
| |
| 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)
0.028437930 0.695870850 0.581674730
0.483474000 0.519292530 0.825247060
0.898113050 0.734066230 0.172215600
0.274312200 0.017889360 0.147004410
0.111111000 0.444692910 0.221615740
0.844749310 0.831695040 0.909216540
0.120459430 0.195632210 0.281195160
0.742193440 0.426912610 0.344307230
0.714875460 0.527289640 0.567290830
0.643369600 0.299092990 0.213421140
0.612861810 0.643038590 0.117101140
0.369956330 0.751532750 0.167195020
0.053606380 0.568767970 0.074678980
0.821275680 0.248104110 0.981103870
0.146502800 0.737729860 0.650698880
0.254749450 0.914844680 0.122967740
0.270917290 0.692390630 0.327435560
0.628781480 0.465231780 0.997612990
0.821752840 0.670078540 0.061248750
0.319682270 0.061375260 0.498582860
0.713204550 0.270483600 0.939999550
0.014485670 0.919905730 0.638965900
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)
0.02843793 0.69587085 0.58167473
0.48347400 0.51929253 0.82524706
0.89811305 0.73406623 0.17221560
0.27431220 0.01788936 0.14700441
0.11111100 0.44469291 0.22161574
0.84474931 0.83169504 0.90921654
0.12045943 0.19563221 0.28119516
0.74219344 0.42691261 0.34430723
0.71487546 0.52728964 0.56729083
0.64336960 0.29909299 0.21342114
0.61286181 0.64303859 0.11710114
0.36995633 0.75153275 0.16719502
0.05360638 0.56876797 0.07467898
0.82127568 0.24810411 0.98110387
0.14650280 0.73772986 0.65069888
0.25474945 0.91484468 0.12296774
0.27091729 0.69239063 0.32743556
0.62878148 0.46523178 0.99761299
0.82175284 0.67007854 0.06124875
0.31968227 0.06137526 0.49858286
0.71320455 0.27048360 0.93999955
0.01448567 0.91990573 0.63896590
position of ions in cartesian coordinates (Angst):
0.13471815 3.29652810 10.68697021
2.29034688 2.46002892 15.16206617
4.25460401 3.47746993 3.16407589
1.29949096 0.08474673 2.70087674
0.52636281 2.10663038 4.07169280
4.00180556 3.93996396 16.70481728
0.57064884 0.92676260 5.16633119
3.51597072 2.02240030 6.32587410
3.38655807 2.49791339 10.42269827
3.04781550 1.41688425 3.92113538
2.90329187 3.04624742 2.15147114
1.75258302 3.56021355 3.07183398
0.25394790 2.69440744 1.37205898
3.89060464 1.17533616 18.02558594
0.69402332 3.49482553 11.95513435
1.20681693 4.33386626 2.25925677
1.28340835 3.28004136 6.01589496
2.97870764 2.20392855 18.32890404
3.89286508 3.17434297 1.12530858
1.51442123 0.29075118 9.16034323
3.37864252 1.28135384 17.27038613
0.06862253 4.35784182 11.73956713
--------------------------------------------------------------------------------------------------------
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 53170. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3226. 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 904 (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 : 1194
total energy-change (2. order) : 0.2770136E+04 (-0.7134219E+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 = 4599.00403739
-Hartree energ DENC = -20244.14751975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.55158513
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00744088
eigenvalues EBANDS = 143.47996023
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2770.13571941 eV
energy without entropy = 2770.14316029 energy(sigma->0) = 2770.13819970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2070273E+04 (-0.1988937E+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 = 4599.00403739
-Hartree energ DENC = -20244.14751975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.55158513
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01483453
eigenvalues EBANDS = -1926.78563139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 699.86273414 eV
energy without entropy = 699.87756866 energy(sigma->0) = 699.86767898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4574623E+03 (-0.4392154E+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 = 4599.00403739
-Hartree energ DENC = -20244.14751975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.55158513
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00779507
eigenvalues EBANDS = -2384.27060131
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.40039382 eV
energy without entropy = 242.39259875 energy(sigma->0) = 242.39779547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3740828E+02 (-0.3660305E+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 = 4599.00403739
-Hartree energ DENC = -20244.14751975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.55158513
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01891708
eigenvalues EBANDS = -2421.69000560
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.99211154 eV
energy without entropy = 204.97319446 energy(sigma->0) = 204.98580585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.1456415E+01 (-0.1446993E+01)
number of electron 170.0000145 magnetization
augmentation part 55.6273425 magnetization
Broyden mixing:
rms(total) = 0.78810E+02 rms(broyden)= 0.78809E+02
rms(prec ) = 0.78875E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20244.14751975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.55158513
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01775630
eigenvalues EBANDS = -2423.14525941
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.53569695 eV
energy without entropy = 203.51794065 energy(sigma->0) = 203.52977818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.7019657E+02 (-0.6039224E+02)
number of electron 170.0000130 magnetization
augmentation part 50.3218826 magnetization
Broyden mixing:
rms(total) = 0.45912E+02 rms(broyden)= 0.45911E+02
rms(prec ) = 0.46627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2686
2.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20478.48944995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.87044985
PAW double counting = 411731.32599199 -412008.54416251
entropy T*S EENTRO = 0.02915855
eigenvalues EBANDS = -2246.69739223
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.33913019 eV
energy without entropy = 133.30997164 energy(sigma->0) = 133.32941067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1796956E+04 (-0.2084204E+04)
number of electron 170.0000041 magnetization
augmentation part 35.4126422 magnetization
Broyden mixing:
rms(total) = 0.18059E+02 rms(broyden)= 0.18055E+02
rms(prec ) = 0.34196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
2.1203 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20707.03841025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.84961055
PAW double counting = 1850063.30498432 -1850448.97459725
entropy T*S EENTRO = 0.00991096
eigenvalues EBANDS = -3690.61294194
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1663.61690913 eV
energy without entropy = -1663.62682009 energy(sigma->0) = -1663.62021279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1875009E+04 (-0.1194874E+04)
number of electron 170.0000147 magnetization
augmentation part 57.4567144 magnetization
Broyden mixing:
rms(total) = 0.13873E+02 rms(broyden)= 0.13870E+02
rms(prec ) = 0.15611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
1.9903 0.4755 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -19767.76426239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 728.61789058
PAW double counting = 1845646.34297465 -1846009.93618083
entropy T*S EENTRO = 0.00545636
eigenvalues EBANDS = -2753.71791758
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.39249527 eV
energy without entropy = 211.38703891 energy(sigma->0) = 211.39067649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.4072822E+02 (-0.2603330E+03)
number of electron 170.0000115 magnetization
augmentation part 56.4571947 magnetization
Broyden mixing:
rms(total) = 0.62999E+01 rms(broyden)= 0.62979E+01
rms(prec ) = 0.75887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
2.0574 0.5518 0.5518 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20118.47006151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.21234533
PAW double counting = 1672620.08665095 -1672997.91211677
entropy T*S EENTRO = -0.01822130
eigenvalues EBANDS = -2441.07885317
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 170.66427803 eV
energy without entropy = 170.68249933 energy(sigma->0) = 170.67035179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2280655E+02 (-0.3321130E+02)
number of electron 170.0000125 magnetization
augmentation part 55.1144653 magnetization
Broyden mixing:
rms(total) = 0.41876E+01 rms(broyden)= 0.41862E+01
rms(prec ) = 0.55191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
2.1950 0.6634 0.6634 0.4496 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20138.11371037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.43027460
PAW double counting = 1685319.83530918 -1685689.36682257
entropy T*S EENTRO = 0.02737235
eigenvalues EBANDS = -2415.18613080
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 193.47082688 eV
energy without entropy = 193.44345453 energy(sigma->0) = 193.46170276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3078015E+02 (-0.4969562E+01)
number of electron 170.0000133 magnetization
augmentation part 53.7784701 magnetization
Broyden mixing:
rms(total) = 0.34153E+01 rms(broyden)= 0.34134E+01
rms(prec ) = 0.46359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
2.2146 0.6854 0.6854 0.4390 0.4390 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20259.20646134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.48893523
PAW double counting = 1790985.12408235 -1791347.54402391
entropy T*S EENTRO = -0.01221321
eigenvalues EBANDS = -2277.44387458
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.25097902 eV
energy without entropy = 224.26319222 energy(sigma->0) = 224.25505009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.6387268E+01 (-0.1120077E+01)
number of electron 170.0000141 magnetization
augmentation part 53.8064536 magnetization
Broyden mixing:
rms(total) = 0.30720E+01 rms(broyden)= 0.30710E+01
rms(prec ) = 0.44005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
2.2291 0.7153 0.7153 0.4427 0.4427 0.2185 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20277.04815574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.45673758
PAW double counting = 1804850.08438936 -1805211.22873740
entropy T*S EENTRO = 0.03229481
eigenvalues EBANDS = -2255.50281561
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.63824749 eV
energy without entropy = 230.60595268 energy(sigma->0) = 230.62748255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.8214324E+01 (-0.7791330E+00)
number of electron 170.0000127 magnetization
augmentation part 53.3465812 magnetization
Broyden mixing:
rms(total) = 0.31176E+01 rms(broyden)= 0.31153E+01
rms(prec ) = 0.41999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.2007 0.8082 0.8082 0.4741 0.4741 0.5270 0.5270 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20293.55367824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.75432107
PAW double counting = 1818772.04442953 -1819131.46638117
entropy T*S EENTRO = 0.00689828
eigenvalues EBANDS = -2233.77755267
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.85257127 eV
energy without entropy = 238.84567299 energy(sigma->0) = 238.85027185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.9571579E+01 (-0.1684348E+00)
number of electron 170.0000127 magnetization
augmentation part 53.2691599 magnetization
Broyden mixing:
rms(total) = 0.28046E+01 rms(broyden)= 0.28045E+01
rms(prec ) = 0.38100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
2.1415 1.2509 1.2509 0.6676 0.6676 0.5056 0.5056 0.4326 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20295.38194601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.37924789
PAW double counting = 1810074.60357790 -1810431.73608453
entropy T*S EENTRO = 0.01915911
eigenvalues EBANDS = -2225.30433882
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.42415001 eV
energy without entropy = 248.40499090 energy(sigma->0) = 248.41776364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2248243E+01 (-0.1156140E+01)
number of electron 170.0000167 magnetization
augmentation part 51.8297295 magnetization
Broyden mixing:
rms(total) = 0.32065E+01 rms(broyden)= 0.31970E+01
rms(prec ) = 0.42788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
2.1322 1.2453 1.2453 0.6608 0.6608 0.5086 0.5086 0.4415 0.1416 0.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20296.23990612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.31660311
PAW double counting = 1798577.78682669 -1798928.59377157
entropy T*S EENTRO = 0.00219764
eigenvalues EBANDS = -2230.44409130
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.67239292 eV
energy without entropy = 250.67019528 energy(sigma->0) = 250.67166037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) : 0.3699668E+01 (-0.7825997E+00)
number of electron 170.0000183 magnetization
augmentation part 51.6962573 magnetization
Broyden mixing:
rms(total) = 0.30203E+01 rms(broyden)= 0.30174E+01
rms(prec ) = 0.40682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.1296 1.2200 1.2200 0.6456 0.6456 0.5040 0.5040 0.4465 0.1419 0.0993
0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20297.81779286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.30858141
PAW double counting = 1797141.95308049 -1797492.87690536
entropy T*S EENTRO = -0.04810555
eigenvalues EBANDS = -2224.99133219
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.37206042 eV
energy without entropy = 254.42016598 energy(sigma->0) = 254.38809561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.2655409E+01 (-0.1247951E+01)
number of electron 170.0000144 magnetization
augmentation part 52.0981146 magnetization
Broyden mixing:
rms(total) = 0.24532E+01 rms(broyden)= 0.24505E+01
rms(prec ) = 0.31581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.1240 1.2370 1.2370 0.6250 0.6250 0.5152 0.5152 0.4772 0.2641 0.2641
0.1418 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20305.44727064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.99072270
PAW double counting = 1795970.97063794 -1796322.79548126
entropy T*S EENTRO = 0.01820673
eigenvalues EBANDS = -2213.55388051
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.02746944 eV
energy without entropy = 257.00926271 energy(sigma->0) = 257.02140053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1992602E+01 (-0.1705263E+00)
number of electron 170.0000154 magnetization
augmentation part 52.4040375 magnetization
Broyden mixing:
rms(total) = 0.16648E+01 rms(broyden)= 0.16639E+01
rms(prec ) = 0.20259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.1402 1.2690 1.2690 0.6563 0.6563 0.5167 0.5167 0.4266 0.4084 0.4084
0.2280 0.1417 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20311.41346950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.44303166
PAW double counting = 1798988.17033074 -1799340.89845109
entropy T*S EENTRO = -0.02042736
eigenvalues EBANDS = -2204.10547734
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.02007159 eV
energy without entropy = 259.04049895 energy(sigma->0) = 259.02688071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.3162655E-04 (-0.2709658E+00)
number of electron 170.0000115 magnetization
augmentation part 52.5047111 magnetization
Broyden mixing:
rms(total) = 0.18081E+01 rms(broyden)= 0.18070E+01
rms(prec ) = 0.21417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
2.1459 1.2798 1.2798 0.7053 0.7053 0.5135 0.5135 0.4800 0.4800 0.3897
0.3465 0.1411 0.1461 0.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20317.10512971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.67162655
PAW double counting = 1812082.78345301 -1812435.15105646
entropy T*S EENTRO = 0.00230203
eigenvalues EBANDS = -2199.02562669
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.02010322 eV
energy without entropy = 259.01780118 energy(sigma->0) = 259.01933587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.6309178E+00 (-0.3065973E+00)
number of electron 170.0000172 magnetization
augmentation part 52.1300983 magnetization
Broyden mixing:
rms(total) = 0.21963E+01 rms(broyden)= 0.21942E+01
rms(prec ) = 0.29071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
2.2508 1.1347 1.1347 1.0183 1.0183 0.6369 0.6369 0.5083 0.5083 0.4443
0.2999 0.2999 0.1417 0.1164 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20329.24429042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.41333675
PAW double counting = 1823133.84406889 -1823485.23305831
entropy T*S EENTRO = 0.02019100
eigenvalues EBANDS = -2189.25559701
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.38918539 eV
energy without entropy = 258.36899439 energy(sigma->0) = 258.38245506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1571805E+01 (-0.2622675E+00)
number of electron 170.0000131 magnetization
augmentation part 52.0928723 magnetization
Broyden mixing:
rms(total) = 0.10610E+01 rms(broyden)= 0.10581E+01
rms(prec ) = 0.15395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
2.2615 1.0905 1.0905 1.1731 1.1731 0.6377 0.6377 0.5413 0.5413 0.4701
0.3213 0.3213 0.3138 0.1417 0.1109 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20360.14188191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.40438648
PAW double counting = 1849532.96706927 -1849883.32009541
entropy T*S EENTRO = -0.07474563
eigenvalues EBANDS = -2158.71827692
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.96099036 eV
energy without entropy = 260.03573599 energy(sigma->0) = 259.98590557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.5800888E+00 (-0.8432010E-01)
number of electron 170.0000143 magnetization
augmentation part 52.1360721 magnetization
Broyden mixing:
rms(total) = 0.78055E+00 rms(broyden)= 0.77916E+00
rms(prec ) = 0.10777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.2120 1.3274 1.3274 1.1546 1.1546 0.6124 0.6124 0.5283 0.5283 0.4530
0.3309 0.3309 0.3478 0.3478 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20377.22476370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.01482585
PAW double counting = 1855107.49003517 -1855457.10262197
entropy T*S EENTRO = -0.02370746
eigenvalues EBANDS = -2142.45722326
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.54107911 eV
energy without entropy = 260.56478657 energy(sigma->0) = 260.54898160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1319142E+00 (-0.1834434E+00)
number of electron 170.0000140 magnetization
augmentation part 52.5783412 magnetization
Broyden mixing:
rms(total) = 0.90172E+00 rms(broyden)= 0.89927E+00
rms(prec ) = 0.11705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.2256 1.3273 1.3273 1.1529 1.1529 0.6125 0.6125 0.5258 0.5258 0.4616
0.3337 0.3337 0.3088 0.3088 0.1417 0.1722 0.1113 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20379.36845596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.99294973
PAW double counting = 1854375.37574197 -1854725.56883489
entropy T*S EENTRO = 0.01503751
eigenvalues EBANDS = -2139.61797957
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.67299327 eV
energy without entropy = 260.65795576 energy(sigma->0) = 260.66798077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.2110009E+00 (-0.3914763E-01)
number of electron 170.0000141 magnetization
augmentation part 52.4138659 magnetization
Broyden mixing:
rms(total) = 0.62677E+00 rms(broyden)= 0.62645E+00
rms(prec ) = 0.73873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9762 1.9762 1.2121 1.2121 0.9625 0.9625 0.5433 0.5433 0.4991 0.4991
0.4523 0.4523 0.3115 0.3115 0.3006 0.3006 0.1417 0.1116 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20382.46521437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.20023614
PAW double counting = 1855384.36871661 -1855734.31378393
entropy T*S EENTRO = -0.05909965
eigenvalues EBANDS = -2136.69139510
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.88399419 eV
energy without entropy = 260.94309383 energy(sigma->0) = 260.90369407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.6421412E-01 (-0.3382225E-01)
number of electron 170.0000141 magnetization
augmentation part 52.3947925 magnetization
Broyden mixing:
rms(total) = 0.53456E+00 rms(broyden)= 0.53292E+00
rms(prec ) = 0.62186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
2.1552 2.1552 1.2382 1.2382 0.9202 0.9202 0.6126 0.6126 0.6076 0.6076
0.4754 0.4754 0.3220 0.3220 0.3101 0.3101 0.2742 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20397.92367425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.87046962
PAW double counting = 1856530.41700403 -1856879.51016084
entropy T*S EENTRO = -0.09128491
eigenvalues EBANDS = -2122.65867981
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.94820831 eV
energy without entropy = 261.03949322 energy(sigma->0) = 260.97863661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.5804822E-01 (-0.2860135E-01)
number of electron 170.0000144 magnetization
augmentation part 52.4687370 magnetization
Broyden mixing:
rms(total) = 0.64122E+00 rms(broyden)= 0.64048E+00
rms(prec ) = 0.90712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.9805 1.9805 1.1957 1.1957 1.2352 0.9922 0.9922 0.6144 0.6144 0.6355
0.4691 0.4691 0.3053 0.3053 0.3483 0.3483 0.3149 0.3149 0.1417 0.1115
0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20408.98739051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.24425239
PAW double counting = 1854727.65326690 -1855076.25235293
entropy T*S EENTRO = -0.00354854
eigenvalues EBANDS = -2112.60860172
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.89016008 eV
energy without entropy = 260.89370862 energy(sigma->0) = 260.89134293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3264294E-01 (-0.6021051E-02)
number of electron 170.0000145 magnetization
augmentation part 52.4791667 magnetization
Broyden mixing:
rms(total) = 0.59003E+00 rms(broyden)= 0.58992E+00
rms(prec ) = 0.87804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.3098 1.9958 1.1950 1.1950 1.1720 1.1720 0.8732 0.8732 0.5988 0.5988
0.4256 0.4256 0.4454 0.4454 0.3115 0.3115 0.3199 0.3199 0.3153 0.1417
0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20414.96651634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.43732862
PAW double counting = 1854471.43382533 -1854820.05973527
entropy T*S EENTRO = -0.00782985
eigenvalues EBANDS = -2106.75880394
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.92280303 eV
energy without entropy = 260.93063288 energy(sigma->0) = 260.92541298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1373769E+00 (-0.3915187E-01)
number of electron 170.0000146 magnetization
augmentation part 52.3065677 magnetization
Broyden mixing:
rms(total) = 0.32600E+00 rms(broyden)= 0.32420E+00
rms(prec ) = 0.38566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
3.0138 1.9448 1.5214 1.5214 1.1987 1.1987 0.8278 0.8278 0.5895 0.5895
0.4872 0.4872 0.4508 0.4508 0.3113 0.3113 0.3288 0.3288 0.3355 0.3355
0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20418.69427816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.63191736
PAW double counting = 1856939.57642011 -1857288.00508561
entropy T*S EENTRO = -0.08825168
eigenvalues EBANDS = -2103.20507661
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.06017989 eV
energy without entropy = 261.14843157 energy(sigma->0) = 261.08959712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.3960605E-01 (-0.6055270E-02)
number of electron 170.0000145 magnetization
augmentation part 52.3526068 magnetization
Broyden mixing:
rms(total) = 0.38178E+00 rms(broyden)= 0.38159E+00
rms(prec ) = 0.48941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
2.5983 1.7893 1.7893 1.4444 1.2123 1.2123 0.8986 0.8986 0.5944 0.5944
0.5519 0.5519 0.5085 0.5085 0.3110 0.3110 0.3249 0.3249 0.3673 0.3673
0.3180 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20419.39333490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.63060998
PAW double counting = 1860003.86694255 -1860352.26429937
entropy T*S EENTRO = -0.08677275
eigenvalues EBANDS = -2102.57710615
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.02057384 eV
energy without entropy = 261.10734659 energy(sigma->0) = 261.04949809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2232111E-01 (-0.1562692E-01)
number of electron 170.0000148 magnetization
augmentation part 52.3807452 magnetization
Broyden mixing:
rms(total) = 0.25863E+00 rms(broyden)= 0.25711E+00
rms(prec ) = 0.37748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.4489 1.7081 1.7081 1.4502 1.4502 1.2137 1.2137 0.8310 0.8310 0.5987
0.5987 0.4846 0.4846 0.4471 0.3110 0.3110 0.3832 0.3832 0.3292 0.3292
0.3450 0.3150 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20416.87929450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.48055138
PAW double counting = 1856762.36327793 -1857110.87634348
entropy T*S EENTRO = -0.05697117
eigenvalues EBANDS = -2104.83285969
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.04289495 eV
energy without entropy = 261.09986612 energy(sigma->0) = 261.06188534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.7520628E-02 (-0.6191084E-02)
number of electron 170.0000148 magnetization
augmentation part 52.3112354 magnetization
Broyden mixing:
rms(total) = 0.13810E+00 rms(broyden)= 0.13749E+00
rms(prec ) = 0.18088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.5973 2.0099 1.8067 1.8067 1.2148 1.2148 0.9990 0.9990 0.7814 0.7814
0.5985 0.5985 0.3111 0.3111 0.4247 0.4247 0.4626 0.4626 0.3252 0.3252
0.3979 0.3399 0.3399 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20417.30167513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.49866739
PAW double counting = 1856609.15896787 -1856957.58058925
entropy T*S EENTRO = -0.07791144
eigenvalues EBANDS = -2104.49157836
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.05041558 eV
energy without entropy = 261.12832702 energy(sigma->0) = 261.07638606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.9336695E-03 (-0.1458830E-02)
number of electron 170.0000147 magnetization
augmentation part 52.3198323 magnetization
Broyden mixing:
rms(total) = 0.65042E-01 rms(broyden)= 0.64525E-01
rms(prec ) = 0.77717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
2.5458 2.1009 2.1009 2.2097 1.2141 1.2141 1.0474 1.0474 0.8397 0.5977
0.5977 0.6501 0.6501 0.4514 0.4610 0.4610 0.4241 0.4241 0.3111 0.3111
0.3255 0.3255 0.3330 0.3330 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20417.53689725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.52718012
PAW double counting = 1856940.85792835 -1857289.18679438
entropy T*S EENTRO = -0.08639479
eigenvalues EBANDS = -2104.36820727
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.05134925 eV
energy without entropy = 261.13774404 energy(sigma->0) = 261.08014751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.9121774E-03 (-0.3970506E-03)
number of electron 170.0000147 magnetization
augmentation part 52.3197986 magnetization
Broyden mixing:
rms(total) = 0.62452E-01 rms(broyden)= 0.62366E-01
rms(prec ) = 0.87249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
2.6748 2.2669 2.2669 2.1095 1.2146 1.2146 1.1698 1.1698 0.8495 0.7877
0.7877 0.5958 0.5958 0.3111 0.3111 0.4798 0.4798 0.4184 0.4184 0.4692
0.4251 0.3250 0.3250 0.3328 0.3328 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20417.17935151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.50188397
PAW double counting = 1856852.98614802 -1857201.26819717
entropy T*S EENTRO = -0.08354536
eigenvalues EBANDS = -2104.75103536
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.05043707 eV
energy without entropy = 261.13398243 energy(sigma->0) = 261.07828552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2014452E-02 (-0.2770727E-03)
number of electron 170.0000147 magnetization
augmentation part 52.3244273 magnetization
Broyden mixing:
rms(total) = 0.48689E-01 rms(broyden)= 0.48580E-01
rms(prec ) = 0.63203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.4215 2.0486 2.0486 1.9047 1.9047 1.2137 1.2137 1.0945 1.0945 0.8561
0.8561 0.5965 0.5965 0.5698 0.3111 0.3111 0.4691 0.4691 0.4188 0.4188
0.4286 0.4286 0.3250 0.3250 0.3329 0.3329 0.1417 0.1115 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4599.00403739
-Hartree energ DENC = -20416.77394134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.48201025
PAW double counting = 1857020.44082086 -1857368.73144134
entropy T*S EENTRO = -0.08592510
eigenvalues EBANDS = -2105.12360629
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.05245152 eV
energy without entropy = 261.13837662 energy(sigma->0) = 261.08109322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------