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 17:46:13
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 0.422 0.550 0.322- 8 1.99 12 2.10 11 2.10 7 2.12 20 2.17 2 3.18
2 0.463 0.530 0.467- 10 1.96 9 1.98 7 2.04 12 2.04 1 3.18
3 0.963 0.023 0.406- 12 2.03 7 2.04 8 2.13 11 2.17 10 2.17 9 2.18
4 0.030 0.037 0.008- 13 2.00 16 2.00 17 2.13 14 2.22 15 2.25 18 2.26
5 0.529 0.536 0.937- 18 1.96 14 1.97 16 2.05 13 2.05 6 3.11
6 0.549 0.552 0.080- 17 1.96 15 2.01 13 2.06 16 2.07 19 2.23 5 3.11
7 0.636 0.747 0.396- 3 2.04 2 2.04 1 2.12
8 0.137 0.857 0.323- 1 1.99 3 2.13
9 0.170 0.818 0.483- 2 1.98 3 2.18
10 0.749 0.237 0.481- 2 1.96 3 2.17
11 0.750 0.256 0.334- 21 0.99 1 2.10 3 2.17
12 0.239 0.349 0.398- 3 2.03 2 2.04 1 2.10
13 0.733 0.338 0.008- 4 2.00 5 2.05 6 2.06
14 0.238 0.243 0.928- 5 1.97 4 2.22
15 0.242 0.259 0.086- 6 2.01 4 2.25
16 0.337 0.745 0.008- 4 2.00 5 2.05 6 2.07
17 0.839 0.847 0.086- 6 1.96 4 2.13
18 0.823 0.824 0.927- 5 1.96 4 2.26
19 0.441 0.425 0.175- 22 1.09 20 1.46 6 2.23
20 0.578 0.392 0.235- 19 1.46 1 2.17
21 0.787 0.189 0.291- 11 0.99
22 0.308 0.265 0.154- 19 1.09
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)
0.421961440 0.549870040 0.321874010
0.463114450 0.530106990 0.467416310
0.962595750 0.022641520 0.405565290
0.029988530 0.036775580 0.007768070
0.529158730 0.535811600 0.937325980
0.549008340 0.552293850 0.079797810
0.635977030 0.747038350 0.395982290
0.137082290 0.857159290 0.322809600
0.169758730 0.817980290 0.482954600
0.749324760 0.236565720 0.480526420
0.750044050 0.255578040 0.333627240
0.239159130 0.349384790 0.397780270
0.733171450 0.338282250 0.008119640
0.237756320 0.243241720 0.928408870
0.242051370 0.259410870 0.086369500
0.336604430 0.745116490 0.007917290
0.839172290 0.846586010 0.086209580
0.823151000 0.823743400 0.926645350
0.440652930 0.425485200 0.175210170
0.578316460 0.392440930 0.234813130
0.787444810 0.188902340 0.291413620
0.308339330 0.265402190 0.154100210
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)
0.42196144 0.54987004 0.32187401
0.46311445 0.53010699 0.46741631
0.96259575 0.02264152 0.40556529
0.02998853 0.03677558 0.00776807
0.52915873 0.53581160 0.93732598
0.54900834 0.55229385 0.07979781
0.63597703 0.74703835 0.39598229
0.13708229 0.85715929 0.32280960
0.16975873 0.81798029 0.48295460
0.74932476 0.23656572 0.48052642
0.75004405 0.25557804 0.33362724
0.23915913 0.34938479 0.39778027
0.73317145 0.33828225 0.00811964
0.23775632 0.24324172 0.92840887
0.24205137 0.25941087 0.08636950
0.33660443 0.74511649 0.00791729
0.83917229 0.84658601 0.08620958
0.82315100 0.82374340 0.92664535
0.44065293 0.42548520 0.17521017
0.57831646 0.39244093 0.23481313
0.78744481 0.18890234 0.29141362
0.30833933 0.26540219 0.15410021
position of ions in cartesian coordinates (Angst):
1.99894527 2.60488284 7.01728197
2.19389819 2.51125994 10.19029789
4.56007597 0.10725899 8.84186330
0.14206376 0.17421585 0.16935427
2.50676778 2.53828422 20.43495435
2.60080074 2.61636509 1.73969850
3.01279490 3.53892236 8.63294114
0.64939582 4.06059499 7.03767908
0.80419294 3.87499349 10.52905330
3.54975371 1.12067569 10.47611574
3.55316118 1.21074218 7.27351803
1.13296137 1.65513008 8.67213950
3.47323111 1.60253435 0.17701896
1.12631588 1.15230170 20.24054948
1.14666269 1.22889933 1.88297009
1.59458607 3.52981799 0.17260746
3.97538571 4.01050651 1.87948363
3.89948854 3.90229490 20.20210239
2.08749191 2.01563827 3.81981499
2.73964122 1.85909864 5.11923887
3.73033868 0.89488139 6.35320491
1.46068666 1.25728183 3.35958975
--------------------------------------------------------------------------------------------------------
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 98044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3248. 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 1364
Maximum index for augmentation-charges 2781 (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 : 1036
total energy-change (2. order) : 0.2421815E+04 (-0.6550453E+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 = 12191.82869975
-Hartree energ DENC = -28287.90184755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48040234
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01050439
eigenvalues EBANDS = 315.62217209
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2421.81509709 eV
energy without entropy = 2421.82560148 energy(sigma->0) = 2421.81859855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2069451E+04 (-0.1998609E+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 = 12191.82869975
-Hartree energ DENC = -28287.90184755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48040234
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00472057
eigenvalues EBANDS = -1753.83473217
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.36397665 eV
energy without entropy = 352.36869722 energy(sigma->0) = 352.36555017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1154
total energy-change (2. order) :-0.4561786E+03 (-0.4450623E+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 = 12191.82869975
-Hartree energ DENC = -28287.90184755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48040234
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00583221
eigenvalues EBANDS = -2210.02384417
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.81458258 eV
energy without entropy = -103.82041478 energy(sigma->0) = -103.81652665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3915437E+02 (-0.3856231E+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 = 12191.82869975
-Hartree energ DENC = -28287.90184755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48040234
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02584498
eigenvalues EBANDS = -2249.19822768
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.96895331 eV
energy without entropy = -142.99479829 energy(sigma->0) = -142.97756831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1486051E+01 (-0.1476610E+01)
number of electron 169.9999916 magnetization
augmentation part 56.8995801 magnetization
Broyden mixing:
rms(total) = 0.28528E+01 rms(broyden)= 0.28485E+01
rms(prec ) = 0.30806E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28287.90184755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48040234
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02590906
eigenvalues EBANDS = -2250.68434266
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.45500421 eV
energy without entropy = -144.48091327 energy(sigma->0) = -144.46364056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2276290E+02 (-0.8615943E+01)
number of electron 169.9999956 magnetization
augmentation part 53.9430344 magnetization
Broyden mixing:
rms(total) = 0.11156E+01 rms(broyden)= 0.11130E+01
rms(prec ) = 0.11468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28464.84541001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.16783838
PAW double counting = 16342.22673695 -16573.98817251
entropy T*S EENTRO = 0.01228628
eigenvalues EBANDS = -2081.47565996
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.69210647 eV
energy without entropy = -121.70439275 energy(sigma->0) = -121.69620190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4617461E-01 (-0.1088719E+01)
number of electron 169.9999948 magnetization
augmentation part 54.0713424 magnetization
Broyden mixing:
rms(total) = 0.67576E+00 rms(broyden)= 0.67566E+00
rms(prec ) = 0.69691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
1.0851 1.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28466.97878538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.47679211
PAW double counting = 17702.08774116 -17937.73930470
entropy T*S EENTRO = 0.02881529
eigenvalues EBANDS = -2074.82381397
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.73828108 eV
energy without entropy = -121.76709637 energy(sigma->0) = -121.74788617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2296362E+00 (-0.1703115E+00)
number of electron 169.9999945 magnetization
augmentation part 54.1128105 magnetization
Broyden mixing:
rms(total) = 0.21227E+00 rms(broyden)= 0.21215E+00
rms(prec ) = 0.22944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.2003 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28464.60836769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.90982363
PAW double counting = 19029.03267753 -19270.40426631
entropy T*S EENTRO = 0.00043579
eigenvalues EBANDS = -2070.64922221
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.50864484 eV
energy without entropy = -121.50908063 energy(sigma->0) = -121.50879010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.4904619E-01 (-0.2620545E-01)
number of electron 169.9999945 magnetization
augmentation part 54.0779199 magnetization
Broyden mixing:
rms(total) = 0.77688E-01 rms(broyden)= 0.77580E-01
rms(prec ) = 0.90062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.3383 0.9537 0.9537 0.7325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28478.74866866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.27718158
PAW double counting = 19592.05891736 -19835.32660236
entropy T*S EENTRO = 0.01568819
eigenvalues EBANDS = -2054.94638916
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45959865 eV
energy without entropy = -121.47528683 energy(sigma->0) = -121.46482804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.8086285E-03 (-0.1502362E-01)
number of electron 169.9999947 magnetization
augmentation part 54.0326768 magnetization
Broyden mixing:
rms(total) = 0.55474E-01 rms(broyden)= 0.55253E-01
rms(prec ) = 0.68589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.3427 0.9760 0.9750 0.9750 0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28483.96175548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46509942
PAW double counting = 19675.54835300 -19919.16645730
entropy T*S EENTRO = 0.00410318
eigenvalues EBANDS = -2049.55840725
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45879002 eV
energy without entropy = -121.46289320 energy(sigma->0) = -121.46015775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2775890E-02 (-0.2400457E-02)
number of electron 169.9999946 magnetization
augmentation part 54.0428845 magnetization
Broyden mixing:
rms(total) = 0.32075E-01 rms(broyden)= 0.31958E-01
rms(prec ) = 0.40267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.3580 1.5946 0.9539 0.8505 0.8505 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28488.53081821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.51833517
PAW double counting = 19679.22641283 -19923.06986924
entropy T*S EENTRO = 0.01741630
eigenvalues EBANDS = -2044.82776538
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45601413 eV
energy without entropy = -121.47343043 energy(sigma->0) = -121.46181956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1135965E-02 (-0.8485835E-03)
number of electron 169.9999946 magnetization
augmentation part 54.0231378 magnetization
Broyden mixing:
rms(total) = 0.20580E-01 rms(broyden)= 0.20557E-01
rms(prec ) = 0.26938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.4153 2.4153 0.9530 0.9530 0.8432 0.6027 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28493.80061521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.59090713
PAW double counting = 19679.58797791 -19923.62842877
entropy T*S EENTRO = 0.01181554
eigenvalues EBANDS = -2039.42680917
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45487816 eV
energy without entropy = -121.46669370 energy(sigma->0) = -121.45881668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9811497E-03 (-0.4220198E-03)
number of electron 169.9999946 magnetization
augmentation part 54.0307464 magnetization
Broyden mixing:
rms(total) = 0.10840E-01 rms(broyden)= 0.10820E-01
rms(prec ) = 0.16553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.4721 2.4721 0.9623 0.9623 0.7710 0.7710 0.5811 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28498.91329265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.59883088
PAW double counting = 19664.80557697 -19909.08357221
entropy T*S EENTRO = 0.01332482
eigenvalues EBANDS = -2034.08503922
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45389701 eV
energy without entropy = -121.46722183 energy(sigma->0) = -121.45833862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2187200E-03 (-0.9733526E-04)
number of electron 169.9999946 magnetization
augmentation part 54.0328849 magnetization
Broyden mixing:
rms(total) = 0.69236E-02 rms(broyden)= 0.69173E-02
rms(prec ) = 0.12333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.3893 2.3893 1.1067 1.0210 1.0210 0.8501 0.8501 0.5122 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28501.16661978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.59959128
PAW double counting = 19665.52138242 -19909.82414558
entropy T*S EENTRO = 0.01283133
eigenvalues EBANDS = -2031.80699237
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45367829 eV
energy without entropy = -121.46650963 energy(sigma->0) = -121.45795541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.3791144E-03 (-0.6861258E-04)
number of electron 169.9999946 magnetization
augmentation part 54.0332586 magnetization
Broyden mixing:
rms(total) = 0.49037E-02 rms(broyden)= 0.48943E-02
rms(prec ) = 0.88576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.9352 2.4749 1.8150 0.9856 0.9856 0.8834 0.8834 0.7723 0.4339 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28504.62255124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.61120432
PAW double counting = 19662.46645124 -19906.69161465
entropy T*S EENTRO = 0.01217524
eigenvalues EBANDS = -2028.43999671
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45405741 eV
energy without entropy = -121.46623265 energy(sigma->0) = -121.45811582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.8343634E-03 (-0.5745071E-04)
number of electron 169.9999946 magnetization
augmentation part 54.0322730 magnetization
Broyden mixing:
rms(total) = 0.34432E-02 rms(broyden)= 0.34405E-02
rms(prec ) = 0.56630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
3.6868 2.4667 1.8030 1.1920 1.0570 1.0570 0.8202 0.8202 0.7487 0.4324
0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28509.37424209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63646148
PAW double counting = 19653.81714600 -19897.99671649
entropy T*S EENTRO = 0.01181239
eigenvalues EBANDS = -2023.75962747
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45489177 eV
energy without entropy = -121.46670417 energy(sigma->0) = -121.45882924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) :-0.8858254E-03 (-0.2196494E-04)
number of electron 169.9999946 magnetization
augmentation part 54.0339369 magnetization
Broyden mixing:
rms(total) = 0.26660E-02 rms(broyden)= 0.26613E-02
rms(prec ) = 0.36689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
4.2376 2.4034 2.4034 1.2208 1.2208 0.9492 0.9492 0.8632 0.8632 0.7613
0.4325 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28512.01854659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.64599766
PAW double counting = 19652.78580199 -19896.95004423
entropy T*S EENTRO = 0.01238271
eigenvalues EBANDS = -2021.14164355
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45577760 eV
energy without entropy = -121.46816031 energy(sigma->0) = -121.45990517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1114
total energy-change (2. order) :-0.8124875E-03 (-0.1125813E-04)
number of electron 169.9999946 magnetization
augmentation part 54.0328153 magnetization
Broyden mixing:
rms(total) = 0.13890E-02 rms(broyden)= 0.13876E-02
rms(prec ) = 0.18725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
5.5803 2.6913 2.4322 1.7376 1.1105 1.1105 0.9550 0.9550 0.8475 0.8475
0.7552 0.4325 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28513.70191131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65550333
PAW double counting = 19656.73452506 -19900.85943967
entropy T*S EENTRO = 0.01228091
eigenvalues EBANDS = -2019.50782281
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45659008 eV
energy without entropy = -121.46887099 energy(sigma->0) = -121.46068372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.4297575E-03 (-0.3382745E-05)
number of electron 169.9999946 magnetization
augmentation part 54.0331073 magnetization
Broyden mixing:
rms(total) = 0.96595E-03 rms(broyden)= 0.96463E-03
rms(prec ) = 0.11771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
6.8503 2.9438 2.4639 1.7925 1.2227 0.9500 0.9500 0.9931 0.9931 0.8387
0.8387 0.7529 0.4325 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28514.48603824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65453192
PAW double counting = 19657.78137046 -19901.90544555
entropy T*S EENTRO = 0.01240273
eigenvalues EBANDS = -2018.72411557
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45701984 eV
energy without entropy = -121.46942258 energy(sigma->0) = -121.46115409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1176477E-03 (-0.8999459E-06)
number of electron 169.9999946 magnetization
augmentation part 54.0331706 magnetization
Broyden mixing:
rms(total) = 0.51381E-03 rms(broyden)= 0.51282E-03
rms(prec ) = 0.60710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
7.3840 3.0853 2.4285 1.7495 1.7495 1.0664 1.0664 0.9742 0.9742 0.8374
0.8374 0.8658 0.7429 0.4325 0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28514.71822921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65315581
PAW double counting = 19658.08563027 -19902.21287290
entropy T*S EENTRO = 0.01231354
eigenvalues EBANDS = -2018.48740940
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45713749 eV
energy without entropy = -121.46945103 energy(sigma->0) = -121.46124200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6200241E-04 (-0.6694456E-06)
number of electron 169.9999946 magnetization
augmentation part 54.0332298 magnetization
Broyden mixing:
rms(total) = 0.23288E-03 rms(broyden)= 0.23210E-03
rms(prec ) = 0.28385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
8.0394 3.3942 2.3477 2.3477 1.8428 1.0419 1.0419 1.0461 1.0461 0.9069
0.9069 0.8346 0.8346 0.7363 0.4325 0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28514.79400811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65210287
PAW double counting = 19657.92398337 -19902.05568548
entropy T*S EENTRO = 0.01227920
eigenvalues EBANDS = -2018.40614575
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45719949 eV
energy without entropy = -121.46947870 energy(sigma->0) = -121.46129256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2444467E-04 (-0.3031120E-06)
number of electron 169.9999946 magnetization
augmentation part 54.0331943 magnetization
Broyden mixing:
rms(total) = 0.15270E-03 rms(broyden)= 0.15258E-03
rms(prec ) = 0.17210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
8.2264 3.5115 2.5261 2.5261 1.5977 1.3929 1.0847 1.0847 0.9754 0.9754
0.4325 0.5106 0.8369 0.8369 0.8301 0.8301 0.7332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28514.81521365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65208637
PAW double counting = 19657.85048364 -19901.98430374
entropy T*S EENTRO = 0.01229663
eigenvalues EBANDS = -2018.38284759
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45722394 eV
energy without entropy = -121.46952057 energy(sigma->0) = -121.46132281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4572034E-05 (-0.1154204E-06)
number of electron 169.9999946 magnetization
augmentation part 54.0331943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 12191.82869975
-Hartree energ DENC = -28514.80897507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65203765
PAW double counting = 19657.81410156 -19901.94925779
entropy T*S EENTRO = 0.01230964
eigenvalues EBANDS = -2018.38771890
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45722851 eV
energy without entropy = -121.46953815 energy(sigma->0) = -121.46133172
--------------------------------------------------------------------------------------------------------
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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--------------------------------------------------------------------------------------------------------
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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------------------------ 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 19763.35622 19700.41515-27271.96593 -47.38811 -19.56197 50.74707
Hartree 24768.02527 24723.34683-20976.58314 -30.66239 -17.48546 20.62758
E(xc) -852.29731 -852.36852 -851.36562 0.02225 0.13273 0.31405
Local -47609.60722-47506.24806 45236.21644 79.11445 42.37571 -55.78479
n-local 17.55390 16.39894 7.93056 0.13838 -1.18481 -0.11396
augment 1192.27488 1192.95679 1190.89502 -0.35990 -0.08088 -1.15342
Kinetic 2426.78638 2431.85554 2372.07040 -2.75296 -6.14417 -13.72480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7951211 -12.5305665 -11.6895093 -1.8882725 -1.9488462 0.9117208
in kB -41.9001607 -41.0338242 -38.2796159 -6.1835226 -6.3818831 2.9856106
external PRESSURE = -40.4045336 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
-----------------------------------------------------------------------------------------------
0.480E+02 -.456E+02 -.362E+02 -.514E+02 0.492E+02 0.378E+02 0.345E+01 -.356E+01 -.172E+01 0.473E-03 -.461E-03 -.699E-03
-.217E+02 0.126E+02 -.274E+04 0.213E+02 -.124E+02 0.273E+04 0.261E+00 -.121E+00 0.530E+01 0.170E-03 -.216E-03 0.172E-02
-.123E+02 0.249E+02 -.156E+04 0.138E+02 -.264E+02 0.156E+04 -.115E+01 0.115E+01 0.132E+01 -.301E-03 0.408E-03 0.846E-03
-.705E+01 -.268E+01 0.144E+04 0.618E+01 0.166E+01 -.144E+04 0.935E+00 0.105E+01 -.145E+01 -.139E-04 0.427E-04 0.179E-02
0.865E+01 0.636E+01 0.277E+04 -.826E+01 -.594E+01 -.277E+04 -.393E+00 -.427E+00 -.447E+01 -.132E-03 -.141E-03 0.178E-02
-.409E+02 -.570E+02 0.138E+03 0.420E+02 0.581E+02 -.143E+03 -.110E+01 -.107E+01 0.521E+01 -.282E-03 -.189E-03 0.128E-02
-.379E+02 -.587E+02 -.553E+03 0.365E+02 0.625E+02 0.549E+03 0.151E+01 -.383E+01 0.435E+01 0.848E-04 -.523E-04 0.125E-03
0.650E+02 -.694E+02 0.650E+02 -.752E+02 0.812E+02 -.785E+02 0.104E+02 -.120E+02 0.134E+02 -.602E-04 0.862E-04 -.397E-04
0.660E+02 -.649E+02 -.127E+04 -.774E+02 0.763E+02 0.129E+04 0.113E+02 -.113E+02 -.182E+02 -.957E-04 0.931E-04 -.328E-03
-.595E+02 0.619E+02 -.126E+04 0.711E+02 -.739E+02 0.127E+04 -.116E+02 0.120E+02 -.177E+02 0.110E-03 -.107E-03 -.362E-03
-.543E+02 0.392E+02 -.105E+03 0.539E+02 -.315E+02 0.130E+03 0.376E+00 -.760E+01 -.250E+02 -.168E-05 0.341E-04 0.661E-04
0.540E+02 0.392E+02 -.585E+03 -.582E+02 -.383E+02 0.582E+03 0.430E+01 -.101E+01 0.210E+01 0.453E-04 -.106E-03 0.139E-03
-.490E+02 0.526E+02 0.610E+03 0.495E+02 -.542E+02 -.610E+03 -.376E+00 0.155E+01 -.154E+00 -.501E-04 0.454E-04 0.557E-03
0.715E+02 0.713E+02 0.124E+04 -.842E+02 -.842E+02 -.125E+04 0.127E+02 0.129E+02 0.152E+02 0.914E-04 0.920E-04 0.191E-02
0.103E+03 0.897E+02 0.260E+02 -.115E+03 -.986E+02 -.219E+02 0.114E+02 0.859E+01 -.420E+01 0.994E-04 0.846E-04 0.181E-03
0.486E+02 -.523E+02 0.605E+03 -.490E+02 0.535E+02 -.605E+03 0.447E+00 -.118E+01 -.608E+00 0.324E-04 -.787E-04 0.553E-03
-.746E+02 -.720E+02 -.645E+02 0.865E+02 0.839E+02 0.810E+02 -.119E+02 -.120E+02 -.165E+02 -.466E-05 0.227E-04 -.138E-03
-.786E+02 -.759E+02 0.124E+04 0.922E+02 0.887E+02 -.126E+04 -.135E+02 -.128E+02 0.149E+02 -.103E-03 -.873E-04 0.194E-02
0.710E+02 -.175E+02 -.413E+02 -.751E+02 0.371E+02 0.307E+02 0.407E+01 -.191E+02 0.111E+02 -.112E-03 -.147E-03 -.673E-03
-.117E+03 0.544E+02 0.404E+02 0.140E+03 -.649E+02 -.260E+02 -.243E+02 0.107E+02 -.145E+02 -.130E-03 0.524E-04 -.148E-03
-.276E+02 0.381E+02 0.773E+02 0.292E+02 -.408E+02 -.843E+02 -.144E+01 0.249E+01 0.731E+01 -.337E-04 0.647E-04 0.161E-03
0.462E+02 0.579E+02 -.166E+02 -.489E+02 -.612E+02 0.148E+02 0.287E+01 0.335E+01 0.179E+01 0.638E-04 0.896E-04 -.481E-04
-----------------------------------------------------------------------------------------------
0.184E+01 0.322E+02 0.224E+02 -.284E-13 -.284E-13 0.229E-11 -.183E+01 -.322E+02 -.224E+02 -.149E-03 -.471E-03 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.99895 2.60488 7.01728 0.061169 0.016515 -0.058443
2.19390 2.51126 10.19030 -0.101393 0.026035 -0.186280
4.56008 0.10726 8.84186 0.323473 -0.326117 0.202274
0.14206 0.17422 0.16935 0.060077 0.031946 0.042433
2.50677 2.53828 20.43495 -0.009544 -0.006965 0.050964
2.60080 2.61637 1.73970 -0.024908 -0.033607 0.135183
3.01279 3.53892 8.63294 0.149364 0.011778 -0.033333
0.64940 4.06059 7.03768 0.147819 -0.182348 -0.127567
0.80419 3.87499 10.52905 -0.106675 0.089375 -0.046633
3.54975 1.12068 10.47612 0.001804 -0.006552 -0.026273
3.55316 1.21074 7.27352 -0.083234 0.103943 -0.474986
1.13296 1.65513 8.67214 0.081795 -0.128843 -0.104893
3.47323 1.60253 0.17702 0.090266 -0.005269 0.036433
1.12632 1.15230 20.24055 0.011645 0.046085 -0.059778
1.14666 1.22890 1.88297 -0.150795 -0.244339 -0.188143
1.59459 3.52982 0.17261 0.013070 0.028423 0.152801
3.97539 4.01051 1.87948 -0.078782 -0.056660 -0.006483
3.89949 3.90229 20.20210 0.033108 0.057343 -0.035152
2.08749 2.01564 3.81981 -0.090627 0.565630 0.537248
2.73964 1.85910 5.11924 -0.762199 0.196389 -0.159812
3.73034 0.89488 6.35320 0.172353 -0.247241 0.365843
1.46069 1.25728 3.35959 0.262215 0.064479 -0.015402
-----------------------------------------------------------------------------------
total drift: 0.010074 -0.023128 0.048002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.4572285092 eV
energy without entropy= -121.4695381461 energy(sigma->0) = -121.46133172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.856 0.806 10.110 11.772
2 0.885 0.891 10.114 11.890
3 0.779 0.811 10.153 11.743
4 0.779 0.793 10.141 11.712
5 0.892 0.883 10.108 11.883
6 0.852 0.865 10.139 11.856
7 1.260 2.860 0.003 4.123
8 1.274 2.776 0.003 4.053
9 1.279 2.752 0.003 4.034
10 1.277 2.759 0.003 4.040
11 1.251 2.908 0.008 4.167
12 1.260 2.864 0.003 4.127
13 1.259 2.876 0.004 4.138
14 1.279 2.750 0.003 4.032
15 1.267 2.791 0.003 4.061
16 1.259 2.873 0.003 4.135
17 1.274 2.775 0.004 4.052
18 1.280 2.745 0.003 4.028
19 1.269 2.791 0.016 4.076
20 1.301 2.682 0.012 3.995
21 0.147 0.006 0.000 0.153
22 0.118 0.005 0.000 0.123
--------------------------------------------------
tot 23.10 44.26 60.84 128.19
total amount of memory used by VASP MPI-rank0 98044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3248. 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): 135.264
User time (sec): 110.604
System time (sec): 24.660
Elapsed time (sec): 136.297
Maximum memory used (kb): 698916.
Average memory used (kb): N/A
Minor page faults: 277843
Major page faults: 0
Voluntary context switches: 9874