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 2023.05.23 20:30:29
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 0.428 0.551 0.329- 8 1.96 11 2.04 12 2.10 7 2.13 20 2.21 2 3.18
2 0.459 0.534 0.474- 10 1.97 9 1.98 7 2.04 12 2.05 1 3.18
3 0.968 0.020 0.409- 7 2.02 12 2.02 8 2.09 9 2.16 10 2.21 11 2.40
4 0.025 0.027 0.005- 16 2.00 13 2.01 17 2.11 18 2.21 14 2.28 15 2.29
5 0.534 0.539 0.936- 14 1.96 18 1.97 16 2.04 13 2.05 6 3.13
6 0.547 0.542 0.079- 17 1.96 15 2.02 13 2.07 16 2.09 19 2.18 5 3.13
7 0.647 0.742 0.403- 3 2.02 2 2.04 1 2.13
8 0.144 0.851 0.330- 1 1.96 3 2.09
9 0.167 0.825 0.488- 2 1.98 3 2.16
10 0.749 0.240 0.485- 2 1.97 3 2.21
11 0.741 0.256 0.325- 21 1.02 1 2.04 3 2.40
12 0.245 0.343 0.404- 3 2.02 2 2.05 1 2.10
13 0.739 0.339 0.006- 4 2.01 5 2.05 6 2.07
14 0.242 0.249 0.925- 5 1.96 4 2.28
15 0.234 0.255 0.086- 6 2.02 4 2.29
16 0.339 0.745 0.007- 4 2.00 5 2.04 6 2.09
17 0.834 0.840 0.083- 6 1.96 4 2.11
18 0.826 0.830 0.924- 5 1.97 4 2.21
19 0.503 0.359 0.170- 22 1.10 20 1.47 6 2.18
20 0.556 0.426 0.235- 19 1.47 1 2.21
21 0.720 0.245 0.279- 11 1.02
22 0.315 0.262 0.150- 19 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.6020875800
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.8013314300)
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 : 489.2595
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
position of ions in fractional coordinates (direct lattice)
0.428430550 0.550811040 0.328720990
0.458911170 0.533549820 0.474258890
0.968281900 0.019921170 0.409434380
0.025165560 0.027198570 0.005180440
0.533848520 0.539383730 0.936065560
0.547428850 0.542409790 0.079384530
0.647387350 0.741971490 0.403102550
0.144461170 0.851225820 0.329542100
0.166759440 0.824645230 0.487659290
0.748916080 0.240395960 0.485289520
0.740764310 0.255949780 0.325246630
0.245398530 0.342570270 0.403896230
0.738788490 0.339020640 0.006384860
0.242464730 0.249442110 0.925142620
0.233592730 0.254850980 0.086025720
0.339320580 0.744563730 0.006896770
0.833707020 0.840117830 0.082624280
0.826369000 0.829793080 0.923858790
0.503486330 0.358908570 0.170336950
0.555946130 0.425680320 0.234978300
0.719856580 0.244975690 0.278652410
0.314548780 0.262431860 0.149953450
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 0.045868758 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.045868758
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 = 1451 max aug-charges IRDMAX= 5877
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, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.47 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 35.55*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. = 22.24 150.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.150919 2.174921 18.022471 1.324614
Thomas-Fermi vector in A = 2.287580
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 : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
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)
0.42843055 0.55081104 0.32872099
0.45891117 0.53354982 0.47425889
0.96828190 0.01992117 0.40943438
0.02516556 0.02719857 0.00518044
0.53384852 0.53938373 0.93606556
0.54742885 0.54240979 0.07938453
0.64738735 0.74197149 0.40310255
0.14446117 0.85122582 0.32954210
0.16675944 0.82464523 0.48765929
0.74891608 0.24039596 0.48528952
0.74076431 0.25594978 0.32524663
0.24539853 0.34257027 0.40389623
0.73878849 0.33902064 0.00638486
0.24246473 0.24944211 0.92514262
0.23359273 0.25485098 0.08602572
0.33932058 0.74456373 0.00689677
0.83370702 0.84011783 0.08262428
0.82636900 0.82979308 0.92385879
0.50348633 0.35890857 0.17033695
0.55594613 0.42568032 0.23497830
0.71985658 0.24497569 0.27865241
0.31454878 0.26243186 0.14995345
position of ions in cartesian coordinates (Angst):
2.02959119 2.60934062 7.16655525
2.17398612 2.52756956 10.33947524
4.58701280 0.09437196 8.92621462
0.11921605 0.12884697 0.11294049
2.52898458 2.55520636 20.40747551
2.59331827 2.56954163 1.73068845
3.06684867 3.51491928 8.78817229
0.68435157 4.03248654 7.18445654
0.78998449 3.90656711 10.63162181
3.54781768 1.13882057 10.57995767
3.50920054 1.21250321 7.09080958
1.16251909 1.62284786 8.80547557
3.49984055 1.60603231 0.13919845
1.14862089 1.18167462 20.16934088
1.10659183 1.20729790 1.87547523
1.60745320 3.52719942 0.15035877
3.94949525 3.97986499 1.80131931
3.91473307 3.93095386 20.14135168
2.38515069 1.70024680 3.71357230
2.63366692 2.01656261 5.12283980
3.41015498 1.16051599 6.07499354
1.49010250 1.24321058 3.26918486
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8887
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8882
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8882
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8901
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8901
maximum and minimum number of plane-waves per node : 8901 8882
maximum number of plane-waves: 8901
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 35
IXMIN= -8 IYMIN= -8 IZMIN= -35
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 144 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 98050. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3254. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 37258. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 71
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15975 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 1372
Maximum index for augmentation-charges 2770 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.225
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2448102E+04 (-0.6560807E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27043.76227884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.42856174
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00115483
eigenvalues EBANDS = 342.63690417
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2448.10178924 eV
energy without entropy = 2448.10294407 energy(sigma->0) = 2448.10217419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.2090247E+04 (-0.2021326E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27043.76227884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.42856174
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01504540
eigenvalues EBANDS = -1747.59596070
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.85503380 eV
energy without entropy = 357.87007921 energy(sigma->0) = 357.86004894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1150
total energy-change (2. order) :-0.4600667E+03 (-0.4478601E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27043.76227884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.42856174
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00257719
eigenvalues EBANDS = -2207.68026551
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.21164842 eV
energy without entropy = -102.21422561 energy(sigma->0) = -102.21250749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3999527E+02 (-0.3931677E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27043.76227884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.42856174
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01231414
eigenvalues EBANDS = -2247.68527242
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.20691837 eV
energy without entropy = -142.21923251 energy(sigma->0) = -142.21102308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1605013E+01 (-0.1596280E+01)
number of electron 169.9999913 magnetization
augmentation part 56.9047076 magnetization
Broyden mixing:
rms(total) = 0.28504E+01 rms(broyden)= 0.28458E+01
rms(prec ) = 0.30787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27043.76227884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.42856174
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01208857
eigenvalues EBANDS = -2249.29005951
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.81193104 eV
energy without entropy = -143.82401961 energy(sigma->0) = -143.81596056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2280132E+02 (-0.8635809E+01)
number of electron 169.9999916 magnetization
augmentation part 53.9095867 magnetization
Broyden mixing:
rms(total) = 0.11118E+01 rms(broyden)= 0.11091E+01
rms(prec ) = 0.11430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27220.10995550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.14621160
PAW double counting = 16334.50916865 -16566.06723454
entropy T*S EENTRO = 0.00752065
eigenvalues EBANDS = -2080.88147917
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.01061152 eV
energy without entropy = -121.01813217 energy(sigma->0) = -121.01311840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4288096E-01 (-0.1092198E+01)
number of electron 169.9999919 magnetization
augmentation part 54.0492989 magnetization
Broyden mixing:
rms(total) = 0.67563E+00 rms(broyden)= 0.67552E+00
rms(prec ) = 0.69717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
1.0888 1.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27222.12685367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41262646
PAW double counting = 17685.73151105 -17921.21494530
entropy T*S EENTRO = 0.03011399
eigenvalues EBANDS = -2074.27110181
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.05349248 eV
energy without entropy = -121.08360647 energy(sigma->0) = -121.06353048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1787382E+00 (-0.1831749E+00)
number of electron 169.9999918 magnetization
augmentation part 54.0443398 magnetization
Broyden mixing:
rms(total) = 0.25727E+00 rms(broyden)= 0.25690E+00
rms(prec ) = 0.29648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.0662 0.9497 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27217.42533045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79080524
PAW double counting = 18987.07489430 -19228.25525421
entropy T*S EENTRO = -0.00390993
eigenvalues EBANDS = -2072.44111604
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.87475428 eV
energy without entropy = -120.87084436 energy(sigma->0) = -120.87345097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2867170E-01 (-0.1364386E+00)
number of electron 169.9999918 magnetization
augmentation part 54.1136101 magnetization
Broyden mixing:
rms(total) = 0.16236E+00 rms(broyden)= 0.16194E+00
rms(prec ) = 0.18428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.3104 0.9510 0.9510 0.4848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27229.78402707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.97403010
PAW double counting = 19464.13187515 -19707.27485387
entropy T*S EENTRO = 0.02478996
eigenvalues EBANDS = -2058.30305366
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.84608258 eV
energy without entropy = -120.87087254 energy(sigma->0) = -120.85434590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.5867303E-01 (-0.1692876E-01)
number of electron 169.9999918 magnetization
augmentation part 54.0444141 magnetization
Broyden mixing:
rms(total) = 0.86400E-01 rms(broyden)= 0.86307E-01
rms(prec ) = 0.10208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
2.3145 0.9430 0.9430 0.6973 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27237.70128342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.31323147
PAW double counting = 19645.10609946 -19888.65767619
entropy T*S EENTRO = 0.02963219
eigenvalues EBANDS = -2050.26256987
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78740955 eV
energy without entropy = -120.81704174 energy(sigma->0) = -120.79728695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.6302705E-02 (-0.1375420E-01)
number of electron 169.9999918 magnetization
augmentation part 54.0147328 magnetization
Broyden mixing:
rms(total) = 0.52772E-01 rms(broyden)= 0.52415E-01
rms(prec ) = 0.62842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.3571 1.2491 0.9533 0.9533 0.5368 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27240.54948544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.38164078
PAW double counting = 19652.81235717 -19896.59477151
entropy T*S EENTRO = 0.02208227
eigenvalues EBANDS = -2047.23808691
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78110684 eV
energy without entropy = -120.80318911 energy(sigma->0) = -120.78846760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.7150745E-03 (-0.3342596E-02)
number of electron 169.9999918 magnetization
augmentation part 54.0011280 magnetization
Broyden mixing:
rms(total) = 0.29607E-01 rms(broyden)= 0.29447E-01
rms(prec ) = 0.37395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
2.3352 1.7324 0.8900 0.8900 0.6455 0.6455 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27244.96712556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.43599960
PAW double counting = 19659.23548730 -19903.18593944
entropy T*S EENTRO = 0.01922352
eigenvalues EBANDS = -2042.70319398
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78039177 eV
energy without entropy = -120.79961529 energy(sigma->0) = -120.78679961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1050648E-02 (-0.5937494E-03)
number of electron 169.9999918 magnetization
augmentation part 54.0087273 magnetization
Broyden mixing:
rms(total) = 0.15291E-01 rms(broyden)= 0.15258E-01
rms(prec ) = 0.21981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.3722 2.3722 0.8845 0.8845 0.7511 0.6904 0.6904 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27248.46844387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46127213
PAW double counting = 19653.18511869 -19897.33146506
entropy T*S EENTRO = 0.02290647
eigenvalues EBANDS = -2039.03388629
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.77934112 eV
energy without entropy = -120.80224759 energy(sigma->0) = -120.78697661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.7496986E-03 (-0.4037466E-03)
number of electron 169.9999918 magnetization
augmentation part 54.0059505 magnetization
Broyden mixing:
rms(total) = 0.12799E-01 rms(broyden)= 0.12731E-01
rms(prec ) = 0.18276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.4306 2.4306 0.9594 0.9594 0.8525 0.8525 0.5523 0.5523 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27252.54056624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.47551844
PAW double counting = 19647.02215374 -19891.31361029
entropy T*S EENTRO = 0.02023630
eigenvalues EBANDS = -2034.82748018
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.77859142 eV
energy without entropy = -120.79882772 energy(sigma->0) = -120.78533686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3364366E-03 (-0.9230766E-04)
number of electron 169.9999918 magnetization
augmentation part 54.0115872 magnetization
Broyden mixing:
rms(total) = 0.56203E-02 rms(broyden)= 0.55978E-02
rms(prec ) = 0.10482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.4343 2.4343 1.7904 0.9375 0.9375 0.8297 0.8297 0.5594 0.5594 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27255.02272523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.47965080
PAW double counting = 19643.16410656 -19887.48404517
entropy T*S EENTRO = 0.02186109
eigenvalues EBANDS = -2032.32225985
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.77825498 eV
energy without entropy = -120.80011608 energy(sigma->0) = -120.78554202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3130267E-03 (-0.9042160E-04)
number of electron 169.9999918 magnetization
augmentation part 54.0119787 magnetization
Broyden mixing:
rms(total) = 0.53173E-02 rms(broyden)= 0.53089E-02
rms(prec ) = 0.81227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
3.1709 2.4314 2.1214 0.9964 0.9964 0.8066 0.8066 0.8448 0.5555 0.5555
0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27259.83640862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.50016507
PAW double counting = 19637.82438019 -19882.08847886
entropy T*S EENTRO = 0.02128188
eigenvalues EBANDS = -2027.58466447
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.77856801 eV
energy without entropy = -120.79984989 energy(sigma->0) = -120.78566197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6937854E-03 (-0.5343366E-04)
number of electron 169.9999918 magnetization
augmentation part 54.0109900 magnetization
Broyden mixing:
rms(total) = 0.37099E-02 rms(broyden)= 0.36845E-02
rms(prec ) = 0.50627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
3.8444 2.4453 1.8436 1.8436 1.0076 1.0076 0.7970 0.7970 0.8432 0.5552
0.5552 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27263.28986107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.52467079
PAW double counting = 19634.30641151 -19878.52191478
entropy T*S EENTRO = 0.02158202
eigenvalues EBANDS = -2024.20530707
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.77926180 eV
energy without entropy = -120.80084382 energy(sigma->0) = -120.78645580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1210
total energy-change (2. order) :-0.9120030E-03 (-0.2470615E-04)
number of electron 169.9999918 magnetization
augmentation part 54.0117542 magnetization
Broyden mixing:
rms(total) = 0.21507E-02 rms(broyden)= 0.21384E-02
rms(prec ) = 0.28983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
4.9851 2.4594 2.4594 1.8621 1.0052 1.0052 1.0171 0.8092 0.8092 0.7860
0.5566 0.5566 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27265.29478095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.52881414
PAW double counting = 19634.45177256 -19878.65583818
entropy T*S EENTRO = 0.02161133
eigenvalues EBANDS = -2022.21690950
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78017380 eV
energy without entropy = -120.80178513 energy(sigma->0) = -120.78737758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5957141E-03 (-0.7635325E-05)
number of electron 169.9999918 magnetization
augmentation part 54.0114748 magnetization
Broyden mixing:
rms(total) = 0.77928E-03 rms(broyden)= 0.77545E-03
rms(prec ) = 0.10395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
6.2812 2.8138 2.4301 1.5858 1.4219 0.9555 0.9555 0.8167 0.8167 0.8599
0.8599 0.5563 0.5563 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27266.44891322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.53202590
PAW double counting = 19636.36922604 -19880.54988164
entropy T*S EENTRO = 0.02153264
eigenvalues EBANDS = -2021.08991602
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78076951 eV
energy without entropy = -120.80230215 energy(sigma->0) = -120.78794706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1978395E-03 (-0.1132759E-05)
number of electron 169.9999918 magnetization
augmentation part 54.0116264 magnetization
Broyden mixing:
rms(total) = 0.47792E-03 rms(broyden)= 0.47699E-03
rms(prec ) = 0.58858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
7.3056 3.0624 2.4344 1.7694 1.7694 1.0054 1.0054 0.8197 0.8197 0.9333
0.8275 0.8275 0.4138 0.5563 0.5563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27266.81382897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.53156701
PAW double counting = 19636.96656133 -19881.14315492
entropy T*S EENTRO = 0.02156793
eigenvalues EBANDS = -2020.72883653
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78096735 eV
energy without entropy = -120.80253528 energy(sigma->0) = -120.78815666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9530590E-04 (-0.5944220E-06)
number of electron 169.9999918 magnetization
augmentation part 54.0115249 magnetization
Broyden mixing:
rms(total) = 0.27604E-03 rms(broyden)= 0.27563E-03
rms(prec ) = 0.32505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
7.9475 3.2941 2.3828 2.3828 1.5931 1.1623 0.4138 0.5562 0.5562 0.8127
0.8127 0.9416 0.9416 0.8943 0.8943 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27266.92063617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.53104442
PAW double counting = 19637.32104946 -19881.50102052
entropy T*S EENTRO = 0.02155003
eigenvalues EBANDS = -2020.61820668
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78106266 eV
energy without entropy = -120.80261269 energy(sigma->0) = -120.78824600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3056385E-04 (-0.2579607E-06)
number of electron 169.9999918 magnetization
augmentation part 54.0115061 magnetization
Broyden mixing:
rms(total) = 0.12383E-03 rms(broyden)= 0.12366E-03
rms(prec ) = 0.14338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
8.0995 3.3889 2.5334 2.3923 1.6987 1.1561 1.0067 1.0067 0.4138 0.5562
0.5562 0.8137 0.8137 0.9227 0.9227 0.7979 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27266.93950021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.53059369
PAW double counting = 19637.33756976 -19881.52128700
entropy T*S EENTRO = 0.02156669
eigenvalues EBANDS = -2020.59519296
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78109322 eV
energy without entropy = -120.80265991 energy(sigma->0) = -120.78828212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6521321E-05 (-0.1109503E-06)
number of electron 169.9999918 magnetization
augmentation part 54.0115061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 10947.00358215
-Hartree energ DENC = -27266.93570812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.53029310
PAW double counting = 19637.30292724 -19881.48784841
entropy T*S EENTRO = 0.02156955
eigenvalues EBANDS = -2020.59748990
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.78109974 eV
energy without entropy = -120.80266929 energy(sigma->0) = -120.78828959
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
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16 -74.6781 17 -73.7258 18 -73.9860 19 -76.5956 20 -75.6530
21 -38.2865 22 -37.7703
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.030 -0.030 -0.019 -0.055 0.012 -0.017 -0.055 -0.018 -0.049 -0.013 0.027 0.001 0.554 0.080 -1.208 -0.221
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 281.11276 281.11276 281.11276
Ewald 18426.23559 18431.37449-25910.62941 -18.36151 25.94308 -1.35932
Hartree 23450.42135 23464.40685-19647.92797 -15.16309 9.37721 -5.88799
E(xc) -852.18997 -852.36330 -851.11130 0.06823 0.09407 0.34401
Local -44955.24465-44982.03472 42549.20922 36.26198 -25.60764 17.90399
n-local 18.95351 18.83039 6.85651 -0.04312 1.74267 -3.40955
augment 1191.81372 1192.27339 1190.93406 -0.12492 -1.13182 -0.05611
Kinetic 2426.42126 2433.89301 2369.83118 -4.50221 -11.60096 -6.64233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4764270 -12.5071227 -11.7249474 -1.8646436 -1.1833877 0.8927090
in kB -40.8565339 -40.9570529 -38.3956650 -6.1061452 -3.8752376 2.9233527
external PRESSURE = -40.0697506 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+02 -.450E+02 -.466E+02 -.490E+02 0.476E+02 0.489E+02 0.253E+01 -.249E+01 -.252E+01 0.310E-03 -.212E-03 0.974E-03
-.188E+02 0.155E+02 -.267E+04 0.190E+02 -.156E+02 0.267E+04 -.164E+00 0.649E-01 0.472E+01 0.108E-03 -.132E-03 -.286E-02
0.343E+02 -.278E+02 -.144E+04 -.314E+02 0.247E+02 0.144E+04 -.285E+01 0.301E+01 0.193E+00 -.130E-03 0.170E-03 -.921E-03
-.283E+02 -.163E+02 0.140E+04 0.267E+02 0.145E+02 -.140E+04 0.167E+01 0.194E+01 -.168E+01 -.531E-05 0.987E-04 0.459E-02
0.897E+01 0.672E+01 0.270E+04 -.950E+01 -.707E+01 -.269E+04 0.490E+00 0.308E+00 -.425E+01 0.334E-03 0.308E-03 0.168E-02
-.122E+02 -.675E+02 0.830E+02 0.131E+02 0.690E+02 -.874E+02 -.895E+00 -.146E+01 0.427E+01 -.475E-03 -.413E-03 0.299E-02
-.417E+02 -.491E+02 -.544E+03 0.409E+02 0.506E+02 0.541E+03 0.746E+00 -.146E+01 0.335E+01 0.825E-04 -.140E-04 -.237E-04
0.715E+02 -.747E+02 0.739E+02 -.824E+02 0.867E+02 -.901E+02 0.107E+02 -.120E+02 0.160E+02 -.962E-04 0.126E-03 0.917E-03
0.649E+02 -.652E+02 -.124E+04 -.762E+02 0.767E+02 0.125E+04 0.114E+02 -.116E+02 -.180E+02 0.845E-04 -.989E-04 -.211E-02
-.639E+02 0.648E+02 -.120E+04 0.760E+02 -.770E+02 0.122E+04 -.121E+02 0.122E+02 -.161E+02 -.195E-03 0.196E-03 -.222E-02
-.109E+03 0.955E+02 -.535E+02 0.122E+03 -.103E+03 0.752E+02 -.124E+02 0.715E+01 -.208E+02 -.248E-04 -.212E-04 0.730E-03
0.501E+02 0.416E+02 -.562E+03 -.520E+02 -.411E+02 0.560E+03 0.191E+01 -.452E+00 0.177E+01 0.999E-05 -.821E-04 -.563E-04
-.500E+02 0.467E+02 0.587E+03 0.514E+02 -.471E+02 -.586E+03 -.145E+01 0.402E+00 -.522E+00 0.115E-03 -.116E-03 0.215E-02
0.760E+02 0.752E+02 0.121E+04 -.895E+02 -.884E+02 -.122E+04 0.135E+02 0.131E+02 0.146E+02 -.312E-03 -.336E-03 0.125E-02
0.114E+03 0.837E+02 0.375E+01 -.127E+03 -.917E+02 -.121E+01 0.134E+02 0.797E+01 -.278E+01 0.321E-03 0.209E-03 0.104E-02
0.449E+02 -.525E+02 0.569E+03 -.443E+02 0.539E+02 -.567E+03 -.573E+00 -.141E+01 -.204E+01 -.850E-04 0.119E-03 0.214E-02
-.770E+02 -.709E+02 -.773E+02 0.883E+02 0.831E+02 0.936E+02 -.112E+02 -.120E+02 -.162E+02 -.178E-03 -.150E-03 0.766E-03
-.732E+02 -.725E+02 0.123E+04 0.858E+02 0.851E+02 -.125E+04 -.127E+02 -.127E+02 0.166E+02 0.204E-03 0.217E-03 0.131E-02
-.603E+01 0.723E+02 -.684E+02 0.220E+02 -.784E+02 0.561E+02 -.160E+02 0.644E+01 0.126E+02 -.190E-03 -.703E-04 -.426E-03
-.393E+02 -.331E+02 0.338E+02 0.537E+02 0.365E+02 -.163E+02 -.145E+02 -.330E+01 -.177E+02 0.899E-04 0.530E-04 0.176E-02
-.245E+02 0.355E+02 0.692E+02 0.246E+02 -.366E+02 -.757E+02 0.389E+00 0.559E+00 0.633E+01 -.145E-04 0.249E-04 0.233E-03
0.578E+02 0.408E+02 -.276E+02 -.615E+02 -.429E+02 0.263E+02 0.349E+01 0.197E+01 0.130E+01 0.168E-04 0.129E-04 -.421E-04
-----------------------------------------------------------------------------------------------
0.245E+02 0.376E+01 0.210E+02 -.924E-13 0.206E-12 0.441E-12 -.245E+02 -.379E+01 -.210E+02 -.305E-04 -.109E-03 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02959 2.60934 7.16656 -0.200237 0.126296 -0.248982
2.17399 2.52757 10.33948 0.035945 -0.054456 -0.195168
4.58701 0.09437 8.92621 0.042303 -0.045893 0.186561
0.11922 0.12885 0.11294 0.113082 0.130620 0.020200
2.52898 2.55521 20.40748 -0.036440 -0.044634 0.011688
2.59332 2.56954 1.73069 0.012606 0.083749 -0.164310
3.06685 3.51492 8.78817 -0.071487 -0.015241 -0.243715
0.68435 4.03249 7.18446 -0.091462 0.091951 -0.143826
0.78998 3.90657 10.63162 0.041680 -0.058841 0.012670
3.54782 1.13882 10.57996 0.023637 -0.036305 -0.110787
3.50920 1.21250 7.09081 0.040738 0.096607 0.921437
1.16252 1.62285 8.80548 -0.017305 0.045491 -0.229749
3.49984 1.60603 0.13920 -0.019998 0.040568 0.077493
1.14862 1.18167 20.16934 -0.049777 -0.070106 0.064731
1.10659 1.20730 1.87548 -0.086499 -0.026117 -0.240168
1.60745 3.52720 0.15036 0.053314 -0.010072 0.082356
3.94950 3.97986 1.80132 0.056409 0.069311 0.095580
3.91473 3.93095 20.14135 -0.035766 -0.051681 0.071908
2.38515 1.70025 3.71357 -0.032327 0.359811 0.370759
2.63367 2.01656 5.12284 -0.075956 0.013850 -0.211206
3.41015 1.16052 6.07499 0.514443 -0.557885 -0.161290
1.49010 1.24321 3.26918 -0.216904 -0.087022 0.033818
-----------------------------------------------------------------------------------
total drift: -0.006009 -0.027003 -0.004908
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -120.7810997445 eV
energy without entropy= -120.8026692922 energy(sigma->0) = -120.78828959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.4 %
volume of typ 2: 4.7 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.860 0.819 10.119 11.798
2 0.889 0.878 10.108 11.876
3 0.789 0.797 10.140 11.726
4 0.782 0.792 10.139 11.713
5 0.891 0.886 10.109 11.885
6 0.853 0.863 10.140 11.855
7 1.260 2.861 0.003 4.124
8 1.274 2.785 0.004 4.063
9 1.279 2.756 0.003 4.038
10 1.279 2.749 0.003 4.032
11 1.257 2.872 0.007 4.136
12 1.260 2.864 0.003 4.127
13 1.259 2.872 0.003 4.134
14 1.281 2.741 0.003 4.025
15 1.269 2.785 0.003 4.057
16 1.260 2.869 0.003 4.132
17 1.273 2.782 0.004 4.059
18 1.280 2.747 0.003 4.030
19 1.273 2.783 0.016 4.071
20 1.288 2.719 0.012 4.019
21 0.135 0.006 0.000 0.141
22 0.117 0.005 0.000 0.122
--------------------------------------------------
tot 23.10 44.23 60.83 128.16
total amount of memory used by VASP MPI-rank0 98050. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3254. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 37258. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 135.462
User time (sec): 111.007
System time (sec): 24.454
Elapsed time (sec): 136.190
Maximum memory used (kb): 701404.
Average memory used (kb): N/A
Minor page faults: 228042
Major page faults: 0
Voluntary context switches: 9596