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 2024.08.22 21:07:51
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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= 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 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 C 08Apr2002
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= 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.363 0.476 0.476- 2 1.60 3 1.68 7 1.93 5 1.93
2 0.432 0.514 0.516- 1 1.60
3 0.339 0.374 0.506- 6 1.42 1 1.68
4 0.591 0.500 0.497- 8 1.06 20 1.10 10 1.15 9 1.17
5 0.284 0.544 0.501- 12 1.10 13 1.10 11 1.10 1 1.93
6 0.369 0.325 0.578- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.370 0.468 0.348- 18 1.10 17 1.10 19 1.10 1 1.93
8 0.571 0.442 0.529- 4 1.06
9 0.568 0.493 0.425- 4 1.17
10 0.646 0.503 0.519- 4 1.15
11 0.242 0.508 0.469- 5 1.10
12 0.275 0.547 0.574- 5 1.10
13 0.288 0.612 0.474- 5 1.10
14 0.375 0.255 0.557- 6 1.10
15 0.417 0.354 0.598- 6 1.10
16 0.334 0.325 0.635- 6 1.10
17 0.374 0.536 0.322- 7 1.10
18 0.414 0.429 0.332- 7 1.10
19 0.324 0.436 0.323- 7 1.10
20 0.567 0.560 0.524- 4 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363128840 0.476229580 0.476025100
0.431512900 0.514459140 0.516316220
0.339141610 0.373566220 0.506265370
0.590625020 0.499513890 0.496911110
0.283751230 0.544479670 0.501448350
0.368509130 0.325022560 0.577771230
0.369733460 0.468493130 0.348200640
0.570903090 0.442203380 0.529432400
0.567978170 0.492760560 0.425282300
0.645560140 0.502749230 0.518535920
0.242444000 0.508343230 0.469278930
0.275079570 0.547300620 0.573645300
0.288095020 0.612045740 0.473937490
0.375269240 0.255297500 0.556689850
0.416914800 0.353761860 0.598146970
0.333938840 0.325379860 0.635231610
0.374489000 0.536485000 0.321701210
0.414284580 0.428864940 0.332116290
0.324319500 0.435709260 0.322890360
0.567049530 0.560073210 0.523650870
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-26a.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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36312884 0.47622958 0.47602510
0.43151290 0.51445914 0.51631622
0.33914161 0.37356622 0.50626537
0.59062502 0.49951389 0.49691111
0.28375123 0.54447967 0.50144835
0.36850913 0.32502256 0.57777123
0.36973346 0.46849313 0.34820064
0.57090309 0.44220338 0.52943240
0.56797817 0.49276056 0.42528230
0.64556014 0.50274923 0.51853592
0.24244400 0.50834323 0.46927893
0.27507957 0.54730062 0.57364530
0.28809502 0.61204574 0.47393749
0.37526924 0.25529750 0.55668985
0.41691480 0.35376186 0.59814697
0.33393884 0.32537986 0.63523161
0.37448900 0.53648500 0.32170121
0.41428458 0.42886494 0.33211629
0.32431950 0.43570926 0.32289036
0.56704953 0.56007321 0.52365087
position of ions in cartesian coordinates (Angst):
7.26257680 7.14344370 7.14037650
8.63025800 7.71688710 7.74474330
6.78283220 5.60349330 7.59398055
11.81250040 7.49270835 7.45366665
5.67502460 8.16719505 7.52172525
7.37018260 4.87533840 8.66656845
7.39466920 7.02739695 5.22300960
11.41806180 6.63305070 7.94148600
11.35956340 7.39140840 6.37923450
12.91120280 7.54123845 7.77803880
4.84888000 7.62514845 7.03918395
5.50159140 8.20950930 8.60467950
5.76190040 9.18068610 7.10906235
7.50538480 3.82946250 8.35034775
8.33829600 5.30642790 8.97220455
6.67877680 4.88069790 9.52847415
7.48978000 8.04727500 4.82551815
8.28569160 6.43297410 4.98174435
6.48639000 6.53563890 4.84335540
11.34099060 8.40109815 7.85476305
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 2267 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3692006E+03 (-0.9250243E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3558.73607240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23380467
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.00720794
eigenvalues EBANDS = -254.60297266
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.20059076 eV
energy without entropy = 369.19338281 energy(sigma->0) = 369.19818811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2900489E+03 (-0.2788425E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3558.73607240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23380467
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04809069
eigenvalues EBANDS = -544.59657690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.15168789 eV
energy without entropy = 79.19977858 energy(sigma->0) = 79.16771812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1698166E+03 (-0.1688300E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3558.73607240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23380467
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05420367
eigenvalues EBANDS = -714.40704682
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66489501 eV
energy without entropy = -90.61069134 energy(sigma->0) = -90.64682712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2373751E+02 (-0.2366702E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3558.73607240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23380467
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05398666
eigenvalues EBANDS = -738.14477369
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.40240487 eV
energy without entropy = -114.34841821 energy(sigma->0) = -114.38440932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6249747E+00 (-0.6243957E+00)
number of electron 44.9999977 magnetization
augmentation part 2.0550449 magnetization
Broyden mixing:
rms(total) = 0.19022E+01 rms(broyden)= 0.19013E+01
rms(prec ) = 0.20868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3558.73607240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.23380467
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05432010
eigenvalues EBANDS = -738.76941500
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.02737962 eV
energy without entropy = -114.97305952 energy(sigma->0) = -115.00927292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.9862565E+01 (-0.3666036E+01)
number of electron 44.9999964 magnetization
augmentation part 1.7055727 magnetization
Broyden mixing:
rms(total) = 0.11353E+01 rms(broyden)= 0.11340E+01
rms(prec ) = 0.12143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3654.99958845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.90479717
PAW double counting = 2067.96675465 -2057.38360582
entropy T*S EENTRO = -0.03118829
eigenvalues EBANDS = -637.31770085
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.16481445 eV
energy without entropy = -105.13362616 energy(sigma->0) = -105.15441835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1197679E+01 (-0.1972891E+01)
number of electron 44.9999980 magnetization
augmentation part 1.7625113 magnetization
Broyden mixing:
rms(total) = 0.77677E+00 rms(broyden)= 0.77474E+00
rms(prec ) = 0.85471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.4463 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3687.70283990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.86730783
PAW double counting = 2745.93609968 -2735.40772061
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -605.29928071
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.96713553 eV
energy without entropy = -103.91071658 energy(sigma->0) = -103.94832922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1047587E+01 (-0.6644216E+00)
number of electron 44.9999968 magnetization
augmentation part 1.6979552 magnetization
Broyden mixing:
rms(total) = 0.39050E+00 rms(broyden)= 0.38897E+00
rms(prec ) = 0.41801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
1.8819 1.3065 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3711.86339076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.43769910
PAW double counting = 3241.78041523 -3231.32895435
entropy T*S EENTRO = -0.03441492
eigenvalues EBANDS = -581.60661975
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91954830 eV
energy without entropy = -102.88513338 energy(sigma->0) = -102.90807666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3195254E+00 (-0.9099582E-01)
number of electron 44.9999968 magnetization
augmentation part 1.6811991 magnetization
Broyden mixing:
rms(total) = 0.17574E+00 rms(broyden)= 0.17542E+00
rms(prec ) = 0.19981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.0801 1.3779 0.6656 0.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3731.64815786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.61445061
PAW double counting = 3624.22632506 -3613.74527205
entropy T*S EENTRO = -0.05928493
eigenvalues EBANDS = -562.68380092
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.60002295 eV
energy without entropy = -102.54073801 energy(sigma->0) = -102.58026130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3968456E-01 (-0.4888425E-01)
number of electron 44.9999973 magnetization
augmentation part 1.7062060 magnetization
Broyden mixing:
rms(total) = 0.12735E+00 rms(broyden)= 0.12673E+00
rms(prec ) = 0.15623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.1771 1.3370 0.8132 0.5514 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3738.19268022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91328514
PAW double counting = 3710.32559361 -3699.81834680
entropy T*S EENTRO = -0.03432575
eigenvalues EBANDS = -556.44958150
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.56033838 eV
energy without entropy = -102.52601263 energy(sigma->0) = -102.54889647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3470776E-01 (-0.3419990E-01)
number of electron 44.9999970 magnetization
augmentation part 1.6874323 magnetization
Broyden mixing:
rms(total) = 0.80751E-01 rms(broyden)= 0.80177E-01
rms(prec ) = 0.96639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.0209 1.6789 1.0282 1.0282 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3742.53718106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.06524029
PAW double counting = 3724.72822583 -3714.21725554
entropy T*S EENTRO = -0.04309777
eigenvalues EBANDS = -552.21727950
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52563062 eV
energy without entropy = -102.48253285 energy(sigma->0) = -102.51126470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5541490E-02 (-0.2297133E-01)
number of electron 44.9999972 magnetization
augmentation part 1.7063238 magnetization
Broyden mixing:
rms(total) = 0.94102E-01 rms(broyden)= 0.93838E-01
rms(prec ) = 0.11529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.1916 2.1916 1.0585 0.9340 0.9340 0.4691 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3747.26443310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15104576
PAW double counting = 3704.24581456 -3693.71266185
entropy T*S EENTRO = -0.03097342
eigenvalues EBANDS = -547.60459822
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52008913 eV
energy without entropy = -102.48911571 energy(sigma->0) = -102.50976466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2082890E-01 (-0.3410267E-02)
number of electron 44.9999972 magnetization
augmentation part 1.6985604 magnetization
Broyden mixing:
rms(total) = 0.52405E-01 rms(broyden)= 0.52383E-01
rms(prec ) = 0.64828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.4152 2.4152 1.3101 1.3101 0.8526 0.8526 0.4736 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3752.53985846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.27737253
PAW double counting = 3696.55957538 -3686.01967707
entropy T*S EENTRO = -0.03752166
eigenvalues EBANDS = -542.43486810
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49926023 eV
energy without entropy = -102.46173858 energy(sigma->0) = -102.48675301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7244768E-02 (-0.1491606E-01)
number of electron 44.9999969 magnetization
augmentation part 1.6776564 magnetization
Broyden mixing:
rms(total) = 0.11328E+00 rms(broyden)= 0.11273E+00
rms(prec ) = 0.12801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.4725 2.4725 1.2776 1.2776 0.8819 0.8819 0.4667 0.4667 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3757.69214619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38070036
PAW double counting = 3692.37353187 -3681.82987346
entropy T*S EENTRO = -0.06210566
eigenvalues EBANDS = -537.37232906
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50650500 eV
energy without entropy = -102.44439934 energy(sigma->0) = -102.48580311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3005065E-02 (-0.6530053E-03)
number of electron 44.9999969 magnetization
augmentation part 1.6815313 magnetization
Broyden mixing:
rms(total) = 0.93170E-01 rms(broyden)= 0.93092E-01
rms(prec ) = 0.10742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
3.1936 2.4586 1.2865 1.2865 0.9271 0.9271 0.4789 0.4789 0.5789 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3758.34812148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38638800
PAW double counting = 3689.48402491 -3678.93641851
entropy T*S EENTRO = -0.05486168
eigenvalues EBANDS = -536.73022832
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50349994 eV
energy without entropy = -102.44863825 energy(sigma->0) = -102.48521271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2623087E-02 (-0.2496662E-02)
number of electron 44.9999970 magnetization
augmentation part 1.6908319 magnetization
Broyden mixing:
rms(total) = 0.39930E-01 rms(broyden)= 0.39420E-01
rms(prec ) = 0.43837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
3.7564 2.4742 1.7907 1.2936 0.9964 0.7613 0.7613 0.6668 0.6668 0.4789
0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3760.29910689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40467235
PAW double counting = 3683.01162107 -3672.46147596
entropy T*S EENTRO = -0.04072443
eigenvalues EBANDS = -534.81158012
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50087685 eV
energy without entropy = -102.46015242 energy(sigma->0) = -102.48730204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.8175476E-02 (-0.3581869E-02)
number of electron 44.9999971 magnetization
augmentation part 1.6960974 magnetization
Broyden mixing:
rms(total) = 0.43610E-01 rms(broyden)= 0.43404E-01
rms(prec ) = 0.49534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
4.2060 2.4425 1.9527 1.2963 0.9522 0.9522 0.7071 0.7071 0.7967 0.4756
0.4756 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3761.53204946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40596351
PAW double counting = 3682.71081950 -3672.16196428
entropy T*S EENTRO = -0.03494632
eigenvalues EBANDS = -533.59259242
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50905233 eV
energy without entropy = -102.47410601 energy(sigma->0) = -102.49740355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2130092E-02 (-0.5869072E-03)
number of electron 44.9999971 magnetization
augmentation part 1.6935577 magnetization
Broyden mixing:
rms(total) = 0.22520E-01 rms(broyden)= 0.22510E-01
rms(prec ) = 0.24811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
4.9794 2.5242 2.0717 1.4884 1.4884 1.0134 1.0134 0.7373 0.7373 0.6267
0.6267 0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3762.14228536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40690937
PAW double counting = 3683.89105262 -3673.34077734
entropy T*S EENTRO = -0.03822861
eigenvalues EBANDS = -532.98357024
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.51118242 eV
energy without entropy = -102.47295381 energy(sigma->0) = -102.49843955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.6976815E-02 (-0.1678949E-03)
number of electron 44.9999971 magnetization
augmentation part 1.6917245 magnetization
Broyden mixing:
rms(total) = 0.40360E-02 rms(broyden)= 0.35652E-02
rms(prec ) = 0.45805E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
5.8495 3.0841 2.2411 1.4551 1.4551 1.0952 1.0306 1.0306 0.7358 0.7358
0.6185 0.6185 0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.03914386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40457180
PAW double counting = 3685.40535232 -3674.85476301
entropy T*S EENTRO = -0.04291053
eigenvalues EBANDS = -532.08698310
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.51815923 eV
energy without entropy = -102.47524870 energy(sigma->0) = -102.50385572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3771823E-02 (-0.5077463E-04)
number of electron 44.9999971 magnetization
augmentation part 1.6910142 magnetization
Broyden mixing:
rms(total) = 0.83564E-02 rms(broyden)= 0.82994E-02
rms(prec ) = 0.88520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
6.6594 3.1892 2.2224 2.2224 1.2092 1.2092 1.0951 1.0951 0.7323 0.7323
0.9125 0.6250 0.6250 0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.36805784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40235237
PAW double counting = 3686.18633918 -3675.63759780
entropy T*S EENTRO = -0.04399517
eigenvalues EBANDS = -531.75668894
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52193105 eV
energy without entropy = -102.47793588 energy(sigma->0) = -102.50726600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1794335E-02 (-0.1763580E-04)
number of electron 44.9999971 magnetization
augmentation part 1.6905710 magnetization
Broyden mixing:
rms(total) = 0.10090E-01 rms(broyden)= 0.10078E-01
rms(prec ) = 0.10596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
7.1037 3.5278 2.1581 2.1581 1.4404 1.4404 1.2767 1.0384 1.0384 0.7291
0.7291 0.9156 0.4772 0.4772 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.48338673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39836667
PAW double counting = 3684.63996326 -3674.09147298
entropy T*S EENTRO = -0.04476787
eigenvalues EBANDS = -531.63814489
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52372539 eV
energy without entropy = -102.47895752 energy(sigma->0) = -102.50880277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1085851E-02 (-0.1519028E-04)
number of electron 44.9999971 magnetization
augmentation part 1.6910721 magnetization
Broyden mixing:
rms(total) = 0.26106E-02 rms(broyden)= 0.25249E-02
rms(prec ) = 0.27040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
7.7300 4.0680 2.1332 2.0999 2.0999 1.3800 1.2960 1.2960 1.0183 1.0183
0.7311 0.7311 0.8559 0.4772 0.4772 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.50999692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39703316
PAW double counting = 3684.53017802 -3673.98196324
entropy T*S EENTRO = -0.04316067
eigenvalues EBANDS = -531.61261873
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52481124 eV
energy without entropy = -102.48165057 energy(sigma->0) = -102.51042435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6897998E-03 (-0.9871564E-05)
number of electron 44.9999971 magnetization
augmentation part 1.6913866 magnetization
Broyden mixing:
rms(total) = 0.23693E-02 rms(broyden)= 0.23147E-02
rms(prec ) = 0.24711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
7.9851 4.2266 2.2918 2.1571 2.1571 1.3556 1.3556 1.1749 1.1749 0.9632
0.9632 0.7308 0.7308 0.8356 0.4772 0.4772 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.47552310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39404866
PAW double counting = 3684.26853100 -3673.71969968
entropy T*S EENTRO = -0.04251942
eigenvalues EBANDS = -531.64605565
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52550104 eV
energy without entropy = -102.48298162 energy(sigma->0) = -102.51132790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1673045E-03 (-0.9033046E-06)
number of electron 44.9999971 magnetization
augmentation part 1.6912683 magnetization
Broyden mixing:
rms(total) = 0.24612E-02 rms(broyden)= 0.24583E-02
rms(prec ) = 0.26126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
8.3994 4.7390 2.4841 2.3615 1.8810 1.8810 1.4989 1.4989 1.1930 1.1930
0.7314 0.7314 0.9540 0.9540 0.8335 0.4772 0.4772 0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.48762882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39437763
PAW double counting = 3684.54355451 -3673.99464897
entropy T*S EENTRO = -0.04256726
eigenvalues EBANDS = -531.63447258
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52566835 eV
energy without entropy = -102.48310108 energy(sigma->0) = -102.51147926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2311431E-03 (-0.3017533E-05)
number of electron 44.9999971 magnetization
augmentation part 1.6912622 magnetization
Broyden mixing:
rms(total) = 0.13508E-02 rms(broyden)= 0.13483E-02
rms(prec ) = 0.14113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7366
8.4320 5.0388 2.6951 2.1409 1.8164 1.8164 1.8091 1.3421 1.3421 0.7312
0.7312 0.9715 0.9715 1.0216 0.4772 0.4772 0.6229 0.6229 0.8356 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.47679109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39363210
PAW double counting = 3685.04131637 -3674.49192412
entropy T*S EENTRO = -0.04270877
eigenvalues EBANDS = -531.64514112
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52589949 eV
energy without entropy = -102.48319072 energy(sigma->0) = -102.51166323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3074436E-04 (-0.5579205E-06)
number of electron 44.9999971 magnetization
augmentation part 1.6912715 magnetization
Broyden mixing:
rms(total) = 0.62579E-03 rms(broyden)= 0.62102E-03
rms(prec ) = 0.66568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
8.5372 5.0651 2.6847 2.5173 1.9055 1.9055 1.6068 1.3776 1.3776 0.7312
0.7312 1.0123 1.0123 0.9517 0.9517 0.9621 0.4772 0.4772 0.6228 0.6228
0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.48698258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39388101
PAW double counting = 3684.99430974 -3674.44505039
entropy T*S EENTRO = -0.04276796
eigenvalues EBANDS = -531.63503719
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52593023 eV
energy without entropy = -102.48316227 energy(sigma->0) = -102.51167425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4073186E-04 (-0.1468193E-06)
number of electron 44.9999971 magnetization
augmentation part 1.6912226 magnetization
Broyden mixing:
rms(total) = 0.23567E-03 rms(broyden)= 0.22167E-03
rms(prec ) = 0.25270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
8.7337 5.5906 3.4498 2.5598 2.0071 2.0071 1.8534 1.5415 1.3047 1.3047
0.7313 0.7313 0.4772 0.4772 1.0215 1.0215 0.6228 0.6228 0.9864 0.9864
0.9171 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.49619981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39387588
PAW double counting = 3684.71450233 -3674.16543169
entropy T*S EENTRO = -0.04291375
eigenvalues EBANDS = -531.62552107
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52597097 eV
energy without entropy = -102.48305721 energy(sigma->0) = -102.51166638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4842808E-04 (-0.1028065E-06)
number of electron 44.9999971 magnetization
augmentation part 1.6911850 magnetization
Broyden mixing:
rms(total) = 0.47843E-03 rms(broyden)= 0.47650E-03
rms(prec ) = 0.50250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
8.8170 5.9098 3.6444 2.4807 2.3029 1.9616 1.9616 1.5358 1.3168 1.3168
0.7313 0.7313 1.0484 1.0484 0.4772 0.4772 1.0984 1.0041 1.0041 0.6228
0.6228 0.8727 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.50278116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39397612
PAW double counting = 3684.68028382 -3674.13129472
entropy T*S EENTRO = -0.04297480
eigenvalues EBANDS = -531.61894580
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52601939 eV
energy without entropy = -102.48304459 energy(sigma->0) = -102.51169446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1076578E-04 (-0.1831717E-07)
number of electron 44.9999971 magnetization
augmentation part 1.6912084 magnetization
Broyden mixing:
rms(total) = 0.16082E-03 rms(broyden)= 0.15935E-03
rms(prec ) = 0.17067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
8.9826 6.3783 4.3902 2.6671 2.5467 2.0337 2.0337 2.0003 1.2661 1.2661
1.3266 1.1701 1.0695 1.0695 0.7313 0.7313 0.9821 0.9821 0.4772 0.4772
0.6228 0.6228 0.8420 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.50117675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39394681
PAW double counting = 3684.72202462 -3674.17301666
entropy T*S EENTRO = -0.04290411
eigenvalues EBANDS = -531.62062122
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52603016 eV
energy without entropy = -102.48312605 energy(sigma->0) = -102.51172879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1085428E-04 (-0.2515554E-07)
number of electron 44.9999971 magnetization
augmentation part 1.6912258 magnetization
Broyden mixing:
rms(total) = 0.64578E-04 rms(broyden)= 0.60452E-04
rms(prec ) = 0.64701E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
9.0366 6.7016 4.6336 2.9514 2.4960 2.2023 1.9766 1.9766 1.5362 1.2848
1.2848 0.7313 0.7313 1.0852 1.0852 0.4772 0.4772 1.0624 1.0624 0.6228
0.6228 0.9421 0.9421 0.8373 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.50151064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39389206
PAW double counting = 3684.70987191 -3674.16082348
entropy T*S EENTRO = -0.04286997
eigenvalues EBANDS = -531.62031804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52604101 eV
energy without entropy = -102.48317104 energy(sigma->0) = -102.51175102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2195001E-05 (-0.3907775E-08)
number of electron 44.9999971 magnetization
augmentation part 1.6912258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2323.68695043
-Hartree energ DENC = -3763.50273299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39392041
PAW double counting = 3684.71332584 -3674.16427987
entropy T*S EENTRO = -0.04288030
eigenvalues EBANDS = -531.61911344
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.52604321 eV
energy without entropy = -102.48316291 energy(sigma->0) = -102.51174977
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5319 2 -79.1606 3 -80.7706 4 -57.4666 5 -58.7424
6 -59.7459 7 -58.7318 8 -41.0745 9 -40.6113 10 -40.7843
11 -42.2529 12 -42.2341 13 -42.2272 14 -42.0728 15 -41.9013
16 -42.1050 17 -42.2158 18 -42.1782 19 -42.2445 20 -40.6830
E-fermi : -6.1459 XC(G=0): -0.5936 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3814 2.00000
2 -22.3394 2.00000
3 -17.7869 2.00000
4 -17.1201 2.00000
5 -16.7761 2.00000
6 -16.1371 2.00000
7 -12.5767 2.00000
8 -11.0337 2.00000
9 -11.0250 2.00000
10 -10.5002 2.00000
11 -10.3008 2.00000
12 -9.9919 2.00000
13 -9.9659 2.00000
14 -9.6754 2.00000
15 -9.1130 2.00000
16 -8.7390 2.00000
17 -8.2713 2.00000
18 -7.9242 2.00000
19 -7.7160 2.00000
20 -7.2841 2.00000
21 -6.7585 2.00013
22 -6.3195 2.01083
23 -6.1446 0.98904
24 -0.6902 0.00000
25 -0.1246 0.00000
26 -0.0412 0.00000
27 0.1777 0.00000
28 0.2823 0.00000
29 0.3550 0.00000
30 0.4532 0.00000
31 0.6052 0.00000
32 0.7077 0.00000
33 0.7684 0.00000
34 0.8176 0.00000
--------------------------------------------------------------------------------------------------------
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
19.621 27.382 -0.009 -0.002 -0.012 -0.018 -0.004 -0.022
27.382 38.217 -0.013 -0.003 -0.017 -0.025 -0.006 -0.031
-0.009 -0.013 4.357 -0.000 0.001 8.127 -0.000 0.002
-0.002 -0.003 -0.000 4.355 0.001 -0.000 8.125 0.002
-0.012 -0.017 0.001 0.001 4.356 0.002 0.002 8.126
-0.018 -0.025 8.127 -0.000 0.002 15.171 -0.001 0.004
-0.004 -0.006 -0.000 8.125 0.002 -0.001 15.166 0.003
-0.022 -0.031 0.002 0.002 8.126 0.004 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
10.310 -5.142 -0.588 0.964 1.144 0.243 -0.424 -0.510
-5.142 2.765 0.472 -0.654 -0.713 -0.175 0.274 0.314
-0.588 0.472 4.984 0.005 1.041 -1.568 0.013 -0.449
0.964 -0.654 0.005 4.123 0.578 0.014 -1.147 -0.232
1.144 -0.713 1.041 0.578 5.582 -0.447 -0.233 -1.736
0.243 -0.175 -1.568 0.014 -0.447 0.516 -0.007 0.184
-0.424 0.274 0.013 -1.147 -0.233 -0.007 0.337 0.095
-0.510 0.314 -0.449 -0.232 -1.736 0.184 0.095 0.573
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 677.08728 906.91207 739.68692 73.15051 -291.34772 120.86430
Hartree 1154.74255 1360.29518 1248.46527 47.21115 -209.96899 59.02737
E(xc) -172.40793 -172.16082 -172.43948 0.08333 -0.29076 0.32762
Local -2279.10439 -2705.53516 -2431.93853 -117.07673 494.33400 -173.16757
n-local -63.38412 -66.65861 -63.12204 -0.38598 0.07564 0.81824
augment 8.01582 8.04092 7.38845 0.15063 0.20193 -0.03668
Kinetic 668.48556 665.32431 666.06005 -2.94521 6.01708 -10.57602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8797009 -2.0965991 -4.2138474 0.1877010 -0.9788164 -2.7427272
in kB -1.7373658 -0.7464719 -1.5002957 0.0668289 -0.3484972 -0.9765190
external PRESSURE = -1.3280445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.440E+02 -.566E+02 0.440E+02 -.386E+02 0.597E+02 -.424E+02 -.530E+01 -.304E+01 -.168E+01 0.143E-03 0.346E-03 -.114E-03
-.163E+03 -.136E+03 -.878E+02 0.194E+03 0.150E+03 0.100E+03 -.310E+02 -.137E+02 -.128E+02 0.114E-03 0.133E-03 -.333E-05
0.149E+03 0.135E+03 0.595E+02 -.174E+03 -.143E+03 -.802E+02 0.251E+02 0.835E+01 0.207E+02 0.100E-03 0.435E-04 0.927E-04
-.101E+03 -.112E+02 0.130E+02 0.102E+03 0.121E+02 -.137E+02 -.139E+00 -.122E+00 -.979E-01 -.526E-04 0.107E-04 0.339E-06
0.109E+03 -.879E+02 -.207E+02 -.108E+03 0.878E+02 0.206E+02 -.698E+00 0.116E+00 -.248E-01 0.997E-04 0.512E-04 -.645E-04
-.356E+02 0.146E+03 -.140E+03 0.389E+02 -.149E+03 0.145E+03 -.331E+01 0.347E+01 -.515E+01 0.170E-03 -.716E-04 0.187E-03
0.220E+01 -.602E+01 0.138E+03 -.212E+01 0.602E+01 -.137E+03 -.801E-01 0.350E-02 -.363E+00 -.679E-05 0.105E-03 0.937E-04
-.596E+01 0.463E+02 -.273E+02 0.309E+01 -.519E+02 0.309E+02 0.225E+01 0.485E+01 -.269E+01 -.559E-05 0.270E-04 -.107E-04
-.604E+01 0.224E+01 0.513E+02 0.583E+01 -.234E+01 -.540E+02 0.201E+01 0.391E+00 0.400E+01 -.587E-05 0.576E-05 0.306E-04
-.625E+02 -.359E+01 -.147E+02 0.659E+02 0.372E+01 0.148E+02 -.451E+01 -.217E+00 -.160E+01 -.342E-04 -.211E-05 -.601E-05
0.699E+02 0.119E+02 0.228E+02 -.740E+02 -.146E+02 -.252E+02 0.415E+01 0.269E+01 0.237E+01 0.426E-04 0.403E-04 0.975E-05
0.315E+02 -.198E+02 -.635E+02 -.323E+02 0.201E+02 0.690E+02 0.904E+00 -.241E+00 -.545E+01 0.196E-04 0.148E-04 -.410E-04
0.158E+02 -.696E+02 0.181E+02 -.154E+02 0.747E+02 -.201E+02 -.409E+00 -.512E+01 0.204E+01 0.211E-04 -.440E-04 0.879E-05
-.104E+02 0.795E+02 0.276E+01 0.111E+02 -.848E+02 -.436E+01 -.699E+00 0.535E+01 0.160E+01 0.164E-04 -.170E-04 0.791E-05
-.586E+02 0.439E+01 -.418E+02 0.636E+02 -.221E+01 0.434E+02 -.499E+01 -.222E+01 -.159E+01 0.370E-04 0.278E-04 0.962E-05
0.384E+02 0.195E+02 -.678E+02 -.418E+02 -.195E+02 0.722E+02 0.345E+01 -.366E-02 -.433E+01 0.134E-05 0.138E-05 0.310E-04
-.439E+01 -.564E+02 0.470E+02 0.492E+01 0.615E+02 -.491E+02 -.511E+00 -.511E+01 0.202E+01 -.449E-05 -.435E-04 0.475E-04
-.478E+02 0.327E+02 0.419E+02 0.523E+02 -.356E+02 -.432E+02 -.450E+01 0.299E+01 0.123E+01 -.418E-04 0.465E-04 0.232E-04
0.499E+02 0.259E+02 0.484E+02 -.544E+02 -.283E+02 -.503E+02 0.449E+01 0.247E+01 0.193E+01 0.563E-04 0.463E-04 0.252E-04
-.212E+01 -.519E+02 -.214E+02 -.439E+00 0.562E+02 0.235E+02 0.242E+01 -.454E+01 -.196E+01 -.145E-04 -.230E-04 -.833E-05
-----------------------------------------------------------------------------------------------
0.114E+02 0.365E+01 0.181E+01 -.627E-14 -.284E-13 -.107E-13 -.114E+02 -.365E+01 -.182E+01 0.655E-03 0.698E-03 0.320E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.26258 7.14344 7.14038 0.117323 0.044211 -0.008080
8.63026 7.71689 7.74474 -0.465358 0.024137 -0.096910
6.78283 5.60349 7.59398 -0.022272 -0.029513 0.027797
11.81250 7.49271 7.45367 0.074117 0.772167 -0.854551
5.67502 8.16720 7.52173 0.030998 -0.013879 -0.054189
7.37018 4.87534 8.66657 0.028295 0.023877 -0.003492
7.39467 7.02740 5.22301 0.007626 0.008324 0.070754
11.41806 6.63305 7.94149 -0.619074 -0.793928 0.866545
11.35956 7.39141 6.37923 1.800740 0.292150 1.320982
12.91120 7.54124 7.77804 -1.035850 -0.086271 -1.495408
4.84888 7.62515 7.03918 0.006603 0.028307 0.011192
5.50159 8.20951 8.60468 0.086194 -0.009285 0.005150
5.76190 9.18069 7.10906 0.084290 -0.021625 0.008224
7.50538 3.82946 8.35035 0.020718 -0.016296 -0.002574
8.33830 5.30643 8.97220 -0.044107 -0.034238 -0.013170
6.67878 4.88070 9.52847 0.022945 -0.007090 0.011418
7.48978 8.04727 4.82552 0.021793 -0.055475 0.014512
8.28569 6.43297 4.98174 -0.028541 0.036534 -0.027891
6.48639 6.53564 4.84336 0.051845 0.026279 0.052782
11.34099 8.40110 7.85476 -0.138284 -0.188384 0.166911
-----------------------------------------------------------------------------------
total drift: -0.023636 -0.003280 -0.004879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -102.5260432083 eV
energy without entropy= -102.4831629056 energy(sigma->0) = -102.51174977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.680 0.978 0.324 1.982
2 1.285 2.771 0.007 4.062
3 1.247 2.911 0.012 4.170
4 0.665 1.484 0.020 2.169
5 0.675 1.476 0.017 2.168
6 0.668 1.451 0.040 2.159
7 0.675 1.475 0.017 2.167
8 0.172 0.002 0.000 0.174
9 0.149 0.002 0.000 0.150
10 0.153 0.002 0.000 0.155
11 0.161 0.002 0.000 0.164
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.161 0.002 0.000 0.163
20 0.163 0.002 0.000 0.166
--------------------------------------------------
tot 8.00 12.57 0.44 21.01
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 52.287
User time (sec): 48.354
System time (sec): 3.933
Elapsed time (sec): 52.895
Maximum memory used (kb): 1150548.
Average memory used (kb): N/A
Minor page faults: 184157
Major page faults: 0
Voluntary context switches: 5139