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 2023.05.24 00:02:21
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.504 0.615 0.316- 20 2.00 7 2.04 8 2.08 12 2.20 11 2.20 2 3.16
2 0.458 0.531 0.467- 10 1.94 9 1.96 7 2.01 12 2.03 1 3.16
3 0.991 0.043 0.405- 7 2.05 12 2.07 9 2.11 11 2.12 8 2.21 10 2.22
4 0.013 0.026 0.008- 16 2.00 13 2.05 17 2.16 18 2.16 15 2.19 14 2.19
5 0.498 0.544 0.942- 18 1.93 14 1.95 16 2.06 13 2.08 6 3.21
6 0.575 0.535 0.097- 13 2.02 17 2.03 19 2.10 15 2.20 16 2.22 5 3.21
7 0.659 0.768 0.401- 2 2.01 1 2.04 3 2.05
8 0.127 0.839 0.314- 1 2.08 3 2.21
9 0.181 0.831 0.483- 2 1.96 3 2.11
10 0.756 0.258 0.483- 2 1.94 3 2.22
11 0.726 0.214 0.332- 21 0.99 3 2.12 1 2.20
12 0.253 0.384 0.388- 2 2.03 3 2.07 1 2.20
13 0.721 0.344 0.016- 6 2.02 4 2.05 5 2.08
14 0.220 0.247 0.928- 5 1.95 4 2.19
15 0.187 0.286 0.086- 22 0.97 4 2.19 6 2.20
16 0.344 0.769 0.020- 4 2.00 5 2.06 6 2.22
17 0.839 0.872 0.098- 6 2.03 4 2.16
18 0.803 0.810 0.929- 5 1.93 4 2.16
19 0.606 0.295 0.181- 20 1.49 6 2.10
20 0.461 0.509 0.223- 19 1.49 1 2.00
21 0.884 0.173 0.302- 11 0.99
22 0.158 0.129 0.115- 15 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.3608395321
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.6584742900)
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 : 463.6118
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
position of ions in fractional coordinates (direct lattice)
0.503636200 0.614786550 0.315763220
0.457929670 0.530538570 0.467367000
0.991227670 0.042779160 0.404732980
0.012947150 0.025601180 0.008011060
0.498308620 0.543846300 0.942327910
0.575431150 0.535310920 0.096541710
0.658502680 0.768083100 0.401056700
0.127129990 0.839283870 0.313651630
0.181057330 0.830898080 0.483106510
0.755723930 0.257960010 0.483149320
0.725825040 0.213759440 0.331827810
0.252883570 0.383579050 0.387760430
0.721307810 0.343921690 0.015686800
0.220214630 0.246566600 0.927773750
0.187210470 0.285946290 0.085822580
0.343963590 0.769499100 0.019978850
0.839438090 0.871950810 0.097813320
0.802708000 0.809647870 0.929370640
0.605809890 0.294962560 0.181401860
0.460754370 0.508916470 0.222504610
0.884084500 0.172547230 0.301661690
0.157739480 0.129432850 0.115324840
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 0.048406285 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.048406285
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 = 62208
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 6191
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 17.38 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 33.69*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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. = 21.07 142.21
Fermi-wavevector in a.u.,A,eV,Ry = 1.171763 2.214310 18.681174 1.373028
Thomas-Fermi vector in A = 2.308201
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 : 463.61
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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
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)
0.50363620 0.61478655 0.31576322
0.45792967 0.53053857 0.46736700
0.99122767 0.04277916 0.40473298
0.01294715 0.02560118 0.00801106
0.49830862 0.54384630 0.94232791
0.57543115 0.53531092 0.09654171
0.65850268 0.76808310 0.40105670
0.12712999 0.83928387 0.31365163
0.18105733 0.83089808 0.48310651
0.75572393 0.25796001 0.48314932
0.72582504 0.21375944 0.33182781
0.25288357 0.38357905 0.38776043
0.72130781 0.34392169 0.01568680
0.22021463 0.24656660 0.92777375
0.18721047 0.28594629 0.08582258
0.34396359 0.76949910 0.01997885
0.83943809 0.87195081 0.09781332
0.80270800 0.80964787 0.92937064
0.60580989 0.29496256 0.18140186
0.46075437 0.50891647 0.22250461
0.88408450 0.17254723 0.30166169
0.15773948 0.12943285 0.11532484
position of ions in cartesian coordinates (Angst):
2.38586066 2.91240988 6.52318636
2.16933649 2.51330445 9.65508915
4.69571310 0.20265643 8.36116586
0.06133415 0.12127970 0.16549628
2.36062248 2.57634676 19.46705690
2.72597272 2.53591236 1.99440443
3.11950499 3.63861703 8.28521953
0.60224909 3.97591430 6.47956413
0.85771746 3.93618855 9.98024342
3.58006830 1.22202622 9.98112781
3.43842919 1.01263618 6.85505628
1.19797775 1.81711753 8.01053887
3.41702985 1.62924990 0.32406535
1.04321616 1.16805256 19.16639016
0.88686654 1.35460478 1.77296356
1.62944840 3.64532500 0.41273256
3.97664488 4.13066641 2.02067396
3.80264453 3.83552057 19.19937947
2.86988502 1.39731729 3.74748566
2.18271785 2.41087473 4.59660577
4.18814698 0.81740282 6.23187027
0.74725451 0.61315836 2.38243524
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8435
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8422
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8422
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8391
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8391
maximum and minimum number of plane-waves per node : 8435 8391
maximum number of plane-waves: 8435
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 33
IXMIN= -8 IYMIN= -8 IZMIN= -33
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 140 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 96323. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3428. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 67
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15075 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 1441
Maximum index for augmentation-charges 2924 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.229
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) : 0.2523153E+04 (-0.6525899E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27437.08905669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68435534
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00389591
eigenvalues EBANDS = 477.59410312
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2523.15286172 eV
energy without entropy = 2523.15675763 energy(sigma->0) = 2523.15416036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.2152556E+04 (-0.2083320E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27437.08905669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68435534
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00945474
eigenvalues EBANDS = -1674.95627007
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.59692970 eV
energy without entropy = 370.60638444 energy(sigma->0) = 370.60008128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1130
total energy-change (2. order) :-0.4711644E+03 (-0.4588753E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27437.08905669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68435534
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00259797
eigenvalues EBANDS = -2146.13269228
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56743981 eV
energy without entropy = -100.57003777 energy(sigma->0) = -100.56830580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.4236051E+02 (-0.4163160E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27437.08905669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68435534
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01224171
eigenvalues EBANDS = -2188.50284240
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.92794618 eV
energy without entropy = -142.94018790 energy(sigma->0) = -142.93202675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1511176E+01 (-0.1501198E+01)
number of electron 170.0000018 magnetization
augmentation part 56.8865948 magnetization
Broyden mixing:
rms(total) = 0.28480E+01 rms(broyden)= 0.28441E+01
rms(prec ) = 0.30978E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27437.08905669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68435534
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01228612
eigenvalues EBANDS = -2190.01406297
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43912235 eV
energy without entropy = -144.45140847 energy(sigma->0) = -144.44321772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2253110E+02 (-0.8565161E+01)
number of electron 170.0000019 magnetization
augmentation part 53.9702003 magnetization
Broyden mixing:
rms(total) = 0.11056E+01 rms(broyden)= 0.11030E+01
rms(prec ) = 0.11378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27614.75963142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.41873047
PAW double counting = 16332.95768686 -16564.51448710
entropy T*S EENTRO = 0.01537620
eigenvalues EBANDS = -2020.57845291
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.90802223 eV
energy without entropy = -121.92339844 energy(sigma->0) = -121.91314764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1383196E+00 (-0.1078135E+01)
number of electron 170.0000018 magnetization
augmentation part 54.0455475 magnetization
Broyden mixing:
rms(total) = 0.66754E+00 rms(broyden)= 0.66742E+00
rms(prec ) = 0.68922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
1.0943 1.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27615.97000608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.74244814
PAW double counting = 17716.25624899 -17951.54420134
entropy T*S EENTRO = 0.00680858
eigenvalues EBANDS = -2015.09039574
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.04634179 eV
energy without entropy = -122.05315037 energy(sigma->0) = -122.04861132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2079775E+00 (-0.1372755E+00)
number of electron 170.0000018 magnetization
augmentation part 54.1502064 magnetization
Broyden mixing:
rms(total) = 0.21356E+00 rms(broyden)= 0.21342E+00
rms(prec ) = 0.23057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.2874 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27612.22360856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.05104170
PAW double counting = 19021.73988011 -19262.90073752
entropy T*S EENTRO = 0.01826536
eigenvalues EBANDS = -2012.07596106
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.83836431 eV
energy without entropy = -121.85662967 energy(sigma->0) = -121.84445277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2899220E-01 (-0.2708711E-01)
number of electron 170.0000015 magnetization
augmentation part 54.0470366 magnetization
Broyden mixing:
rms(total) = 0.10007E+00 rms(broyden)= 0.99570E-01
rms(prec ) = 0.11993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.3138 0.9488 0.9488 0.5775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27626.50409412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54406456
PAW double counting = 19614.76615699 -19857.68532000
entropy T*S EENTRO = -0.00758755
eigenvalues EBANDS = -1996.47534765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80937211 eV
energy without entropy = -121.80178457 energy(sigma->0) = -121.80684293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.8778343E-02 (-0.9579717E-02)
number of electron 170.0000018 magnetization
augmentation part 54.0658475 magnetization
Broyden mixing:
rms(total) = 0.53319E-01 rms(broyden)= 0.52809E-01
rms(prec ) = 0.63196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.3587 1.0223 1.0223 0.8461 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27628.39547413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63735791
PAW double counting = 19641.76948742 -19884.92113059
entropy T*S EENTRO = 0.01670117
eigenvalues EBANDS = -1994.46029121
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80059377 eV
energy without entropy = -121.81729495 energy(sigma->0) = -121.80616083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1353788E-02 (-0.2839764E-02)
number of electron 170.0000018 magnetization
augmentation part 54.0338506 magnetization
Broyden mixing:
rms(total) = 0.28059E-01 rms(broyden)= 0.28024E-01
rms(prec ) = 0.33705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
2.3290 1.7178 0.8935 0.8935 0.7746 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27633.69677167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.75430890
PAW double counting = 19658.67129341 -19902.02634675
entropy T*S EENTRO = 0.00882484
eigenvalues EBANDS = -1989.06330437
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79923998 eV
energy without entropy = -121.80806482 energy(sigma->0) = -121.80218160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1179842E-03 (-0.8090272E-03)
number of electron 170.0000017 magnetization
augmentation part 54.0290428 magnetization
Broyden mixing:
rms(total) = 0.14953E-01 rms(broyden)= 0.14933E-01
rms(prec ) = 0.20502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.4342 2.4342 0.9370 0.9370 0.7758 0.7420 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27638.14244329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78641103
PAW double counting = 19653.14510433 -19896.81352439
entropy T*S EENTRO = 0.00842713
eigenvalues EBANDS = -1984.33608843
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79935797 eV
energy without entropy = -121.80778509 energy(sigma->0) = -121.80216701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2791172E-03 (-0.2179072E-03)
number of electron 170.0000017 magnetization
augmentation part 54.0323497 magnetization
Broyden mixing:
rms(total) = 0.79149E-02 rms(broyden)= 0.79087E-02
rms(prec ) = 0.12883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.4488 2.4488 0.9688 0.9688 0.8145 0.8145 0.7611 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27642.45192473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78951968
PAW double counting = 19646.81673243 -19890.69518991
entropy T*S EENTRO = 0.00805014
eigenvalues EBANDS = -1979.81902212
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79907885 eV
energy without entropy = -121.80712899 energy(sigma->0) = -121.80176223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4884402E-04 (-0.4607848E-04)
number of electron 170.0000017 magnetization
augmentation part 54.0349958 magnetization
Broyden mixing:
rms(total) = 0.50988E-02 rms(broyden)= 0.50959E-02
rms(prec ) = 0.96512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.5161 2.3375 1.6405 0.9894 0.9894 0.8066 0.8066 0.7592 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27644.63989524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.78945452
PAW double counting = 19643.13593603 -19887.01175194
entropy T*S EENTRO = 0.00795545
eigenvalues EBANDS = -1977.63358218
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79912769 eV
energy without entropy = -121.80708314 energy(sigma->0) = -121.80177951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4390795E-03 (-0.4104403E-04)
number of electron 170.0000017 magnetization
augmentation part 54.0345387 magnetization
Broyden mixing:
rms(total) = 0.31759E-02 rms(broyden)= 0.31713E-02
rms(prec ) = 0.60384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
3.0558 2.4510 1.9387 1.0424 0.9532 0.9532 0.4251 0.8205 0.8205 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27648.63298791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.80983180
PAW double counting = 19637.45900783 -19881.26188522
entropy T*S EENTRO = 0.00822860
eigenvalues EBANDS = -1973.73451754
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79956677 eV
energy without entropy = -121.80779537 energy(sigma->0) = -121.80230964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.7862675E-03 (-0.2300088E-04)
number of electron 170.0000017 magnetization
augmentation part 54.0352132 magnetization
Broyden mixing:
rms(total) = 0.26151E-02 rms(broyden)= 0.26140E-02
rms(prec ) = 0.38632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
3.6239 2.4698 1.8296 1.6460 0.4251 0.9849 0.9849 0.9775 0.8013 0.8013
0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27651.77947596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.81926986
PAW double counting = 19632.97718177 -19876.76172892
entropy T*S EENTRO = 0.00813959
eigenvalues EBANDS = -1970.61649505
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80035304 eV
energy without entropy = -121.80849264 energy(sigma->0) = -121.80306624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.8584842E-03 (-0.1088849E-04)
number of electron 170.0000017 magnetization
augmentation part 54.0354427 magnetization
Broyden mixing:
rms(total) = 0.17094E-02 rms(broyden)= 0.17078E-02
rms(prec ) = 0.22354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
4.6914 2.3996 2.3996 1.6086 0.4251 1.1480 0.9311 0.9311 0.9152 0.8202
0.8202 0.7494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27653.66316977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82622929
PAW double counting = 19633.87792883 -19877.64941373
entropy T*S EENTRO = 0.00808355
eigenvalues EBANDS = -1968.75362535
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80121153 eV
energy without entropy = -121.80929507 energy(sigma->0) = -121.80390604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4312490E-03 (-0.4367551E-05)
number of electron 170.0000017 magnetization
augmentation part 54.0350726 magnetization
Broyden mixing:
rms(total) = 0.78684E-03 rms(broyden)= 0.78626E-03
rms(prec ) = 0.10056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
6.1871 2.7023 2.4832 1.5771 1.5771 0.4251 0.9576 0.9576 0.8950 0.8950
0.8183 0.8183 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27654.58949196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.83134912
PAW double counting = 19635.61514528 -19879.36860243
entropy T*S EENTRO = 0.00815792
eigenvalues EBANDS = -1967.85095637
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80164277 eV
energy without entropy = -121.80980069 energy(sigma->0) = -121.80436208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1904598E-03 (-0.1197453E-05)
number of electron 170.0000017 magnetization
augmentation part 54.0349959 magnetization
Broyden mixing:
rms(total) = 0.41672E-03 rms(broyden)= 0.41592E-03
rms(prec ) = 0.49862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
7.0904 2.9071 2.4408 1.7011 1.7011 0.4251 0.9941 0.9941 1.0121 1.0121
0.8021 0.8021 0.7429 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27654.93719787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.83181795
PAW double counting = 19636.69289861 -19880.44104573
entropy T*S EENTRO = 0.00818588
eigenvalues EBANDS = -1967.50924773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80183323 eV
energy without entropy = -121.81001911 energy(sigma->0) = -121.80456186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5549928E-04 (-0.4537739E-06)
number of electron 170.0000017 magnetization
augmentation part 54.0350580 magnetization
Broyden mixing:
rms(total) = 0.22013E-03 rms(broyden)= 0.22002E-03
rms(prec ) = 0.25982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
7.5317 3.0732 2.3897 2.1046 1.6748 0.4251 1.0940 1.0940 0.9885 0.9885
0.8162 0.8162 0.8447 0.7515 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27655.01183758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.83113805
PAW double counting = 19636.96002486 -19880.71068415
entropy T*S EENTRO = 0.00818111
eigenvalues EBANDS = -1967.43146667
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80188873 eV
energy without entropy = -121.81006984 energy(sigma->0) = -121.80461577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2199722E-04 (-0.2034525E-06)
number of electron 170.0000017 magnetization
augmentation part 54.0350804 magnetization
Broyden mixing:
rms(total) = 0.10465E-03 rms(broyden)= 0.10449E-03
rms(prec ) = 0.12354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
7.7621 3.1817 2.3819 2.3819 1.5410 1.3923 0.4251 1.0492 1.0492 0.9661
0.9661 0.8014 0.8014 0.7427 0.8085 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27655.02242517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.83051834
PAW double counting = 19637.00489359 -19880.75778591
entropy T*S EENTRO = 0.00816947
eigenvalues EBANDS = -1967.41803673
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80191073 eV
energy without entropy = -121.81008020 energy(sigma->0) = -121.80463389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6045520E-05 (-0.1129224E-06)
number of electron 170.0000017 magnetization
augmentation part 54.0350804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 296.66433517
Ewald energy TEWEN = 11264.61961001
-Hartree energ DENC = -27655.01873100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.83036684
PAW double counting = 19637.00573559 -19880.75948462
entropy T*S EENTRO = 0.00816810
eigenvalues EBANDS = -1967.42072735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80191678 eV
energy without entropy = -121.81008488 energy(sigma->0) = -121.80463948
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 296.66434 296.66434 296.66434
Ewald 18853.10754 19074.87408-26663.38406 -92.27714 79.50250 5.88285
Hartree 23925.35018 24067.99455-20338.34080 -54.45228 54.18634 2.80004
E(xc) -852.38071 -852.08980 -852.08288 -0.17559 -0.00422 -0.06613
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Kinetic 2426.89445 2414.93470 2392.35162 11.72211 -11.86023 15.40551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -14.0567245 -13.3789595 -7.4304782 -0.9348071 -1.3170850 1.8430154
in kB -48.5780632 -46.2358027 -25.6786877 -3.2305618 -4.5516606 6.3692019
external PRESSURE = -40.1641845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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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 20.658474290 0.000000000 0.000000000 0.048406285
length of vectors
4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.678E+02 -.667E+02 -.222E+03 0.628E+02 0.680E+02 0.222E+03 0.409E+01 -.158E+01 0.441E+00 0.115E-02 -.203E-03 -.862E-04
0.127E+02 0.495E+02 -.274E+04 -.114E+02 -.497E+02 0.273E+04 -.127E+01 0.198E+00 0.618E+01 -.210E-03 0.867E-04 0.127E-02
-.649E+02 -.205E+02 -.164E+04 0.657E+02 0.190E+02 0.164E+04 -.432E+00 0.115E+01 0.208E+01 -.206E-03 0.716E-04 0.987E-03
0.182E+00 0.241E+02 0.165E+04 -.114E+01 -.251E+02 -.165E+04 0.191E-01 0.137E+01 -.292E+01 -.179E-03 0.305E-04 0.103E-02
0.414E+02 0.101E+02 0.273E+04 -.406E+02 -.105E+02 -.273E+04 -.952E+00 -.297E-01 -.505E+01 0.106E-04 0.151E-03 0.674E-03
0.302E+02 -.734E+02 0.241E+03 -.237E+02 0.740E+02 -.243E+03 -.638E+01 -.649E+00 0.171E+01 -.546E-03 0.148E-04 0.137E-02
-.397E+02 -.502E+02 -.688E+03 0.403E+02 0.567E+02 0.690E+03 -.263E+00 -.665E+01 -.245E+01 0.118E-03 0.107E-03 0.128E-03
0.730E+02 -.404E+02 0.104E+02 -.846E+02 0.433E+02 -.225E+02 0.122E+02 -.272E+01 0.127E+02 -.195E-04 0.397E-05 0.957E-04
0.611E+02 -.640E+02 -.128E+04 -.720E+02 0.745E+02 0.130E+04 0.108E+02 -.101E+02 -.191E+02 0.389E-04 0.298E-04 -.436E-03
-.723E+02 0.646E+02 -.126E+04 0.850E+02 -.773E+02 0.127E+04 -.124E+02 0.124E+02 -.167E+02 -.290E-05 -.298E-04 -.386E-03
0.212E+02 0.208E+02 -.137E+03 -.490E+02 -.220E+02 0.151E+03 0.282E+02 0.179E+01 -.147E+02 -.119E-03 0.265E-03 0.103E-03
0.733E+02 0.374E+02 -.504E+03 -.790E+02 -.335E+02 0.495E+03 0.553E+01 -.457E+01 0.101E+02 -.655E-04 -.166E-03 0.147E-03
-.359E+02 0.483E+02 0.663E+03 0.390E+02 -.502E+02 -.665E+03 -.331E+01 0.183E+01 0.135E+01 0.359E-04 -.132E-03 0.698E-03
0.647E+02 0.674E+02 0.126E+04 -.769E+02 -.800E+02 -.127E+04 0.120E+02 0.124E+02 0.172E+02 0.254E-04 0.825E-04 0.118E-02
0.328E+02 -.233E+02 0.123E+03 -.366E+02 0.502E+02 -.138E+03 0.433E+01 -.263E+02 0.147E+02 0.293E-03 0.126E-03 0.503E-03
0.125E+02 -.488E+02 0.549E+03 -.647E+01 0.522E+02 -.542E+03 -.564E+01 -.415E+01 -.680E+01 -.366E-04 0.125E-03 0.705E-03
-.586E+02 -.507E+02 -.162E+01 0.659E+02 0.625E+02 0.154E+02 -.787E+01 -.125E+02 -.142E+02 -.110E-03 -.714E-04 0.415E-03
-.797E+02 -.670E+02 0.126E+04 0.932E+02 0.777E+02 -.128E+04 -.128E+02 -.101E+02 0.167E+02 0.409E-06 -.380E-04 0.119E-02
-.979E+02 0.206E+03 -.529E+02 0.111E+03 -.237E+03 0.519E+02 -.128E+02 0.321E+02 0.142E+01 -.191E-03 0.645E-03 -.144E-03
0.109E+03 -.629E+02 0.238E+02 -.133E+03 0.789E+02 -.280E+02 0.234E+02 -.158E+02 0.312E+01 0.527E-03 -.154E-03 0.107E-03
-.533E+02 0.660E+01 0.534E+02 0.586E+02 -.800E+01 -.590E+02 -.572E+01 0.162E+01 0.488E+01 -.105E-03 0.472E-04 0.775E-04
0.543E+01 0.565E+02 -.559E+02 -.667E+01 -.630E+02 0.624E+02 0.138E+01 0.637E+01 -.532E+01 0.531E-05 -.670E-04 0.110E-03
-----------------------------------------------------------------------------------------------
-.323E+02 0.238E+02 -.541E+01 0.924E-13 -.639E-13 -.253E-11 0.323E+02 -.238E+02 0.541E+01 0.409E-03 0.925E-03 0.974E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.38586 2.91241 6.52319 -0.859253 -0.293040 0.391271
2.16934 2.51330 9.65509 -0.004086 -0.032785 -0.017310
4.69571 0.20266 8.36117 0.318615 -0.355931 0.343204
0.06133 0.12128 0.16550 -0.939842 0.351438 -0.221681
2.36062 2.57635 19.46706 -0.072276 -0.426299 0.930061
2.72597 2.53591 1.99440 0.108892 -0.075179 0.311722
3.11950 3.63862 8.28522 0.256820 -0.145416 -0.357416
0.60225 3.97591 6.47956 0.565280 0.219013 0.645310
0.85772 3.93619 9.98024 -0.187174 0.332307 0.355420
3.58007 1.22203 9.98113 0.382231 -0.282513 0.144344
3.43843 1.01264 6.85506 0.449652 0.572382 -0.968297
1.19798 1.81712 8.01054 -0.174290 -0.642594 0.454956
3.41703 1.62925 0.32407 -0.244561 -0.134936 -0.669284
1.04322 1.16805 19.16639 -0.133758 -0.119606 -0.016974
0.88687 1.35460 1.77296 0.537222 0.698834 -0.498997
1.62945 3.64533 0.41273 0.363314 -0.706753 0.081290
3.97664 4.13067 2.02067 -0.504165 -0.700905 -0.366408
3.80264 3.83552 19.19938 0.701543 0.656281 -0.349706
2.86989 1.39732 3.74749 0.261265 0.834311 0.431728
2.18272 2.41087 4.59661 -0.580015 0.193202 -1.100440
4.18815 0.81740 6.23187 -0.379073 0.221294 -0.715218
0.74725 0.61316 2.38244 0.133662 -0.163106 1.192423
-----------------------------------------------------------------------------------
total drift: 0.002774 0.031164 0.001325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.8019167761 eV
energy without entropy= -121.8100848795 energy(sigma->0) = -121.80463948
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.2 %
volume of typ 2: 4.9 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.846 0.790 10.111 11.748
2 0.882 0.925 10.132 11.939
3 0.787 0.817 10.150 11.755
4 0.785 0.819 10.153 11.758
5 0.888 0.895 10.114 11.898
6 0.837 0.789 10.106 11.732
7 1.263 2.872 0.004 4.139
8 1.275 2.751 0.002 4.028
9 1.275 2.773 0.004 4.051
10 1.275 2.764 0.004 4.043
11 1.263 2.882 0.009 4.154
12 1.265 2.839 0.003 4.108
13 1.259 2.869 0.003 4.132
14 1.277 2.758 0.004 4.039
15 1.258 2.892 0.009 4.158
16 1.264 2.843 0.003 4.110
17 1.275 2.765 0.003 4.043
18 1.274 2.774 0.004 4.052
19 1.309 2.663 0.012 3.983
20 1.286 2.727 0.012 4.024
21 0.147 0.006 0.000 0.153
22 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 23.14 44.22 60.84 128.21
total amount of memory used by VASP MPI-rank0 96323. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3428. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 35357. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 133.342
User time (sec): 110.509
System time (sec): 22.833
Elapsed time (sec): 134.611
Maximum memory used (kb): 698152.
Average memory used (kb): N/A
Minor page faults: 298210
Major page faults: 0
Voluntary context switches: 9403