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 21:07:50
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 0.369 0.473 0.468- 3 1.62 2 1.65 5 1.84 7 1.87
2 0.436 0.515 0.518- 4 1.46 1 1.65
3 0.358 0.370 0.497- 6 1.44 1 1.62
4 0.505 0.497 0.496- 9 1.07 8 1.12 20 1.14 2 1.46
5 0.299 0.545 0.502- 13 1.07 12 1.07 11 1.10 1 1.84
6 0.372 0.323 0.578- 15 1.08 14 1.10 16 1.10 3 1.44
7 0.375 0.468 0.344- 17 1.07 18 1.08 19 1.09 1 1.87
8 0.522 0.437 0.533- 4 1.12
9 0.511 0.491 0.425- 4 1.07
10 0.723 0.541 0.435-
11 0.253 0.517 0.475- 5 1.10
12 0.294 0.548 0.573- 5 1.07
13 0.304 0.611 0.478- 5 1.07
14 0.379 0.251 0.565- 6 1.10
15 0.418 0.348 0.605- 6 1.08
16 0.333 0.332 0.629- 6 1.10
17 0.377 0.533 0.315- 7 1.07
18 0.415 0.429 0.315- 7 1.08
19 0.329 0.438 0.321- 7 1.09
20 0.539 0.554 0.518- 4 1.14
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)
0.369322910 0.473242750 0.468335190
0.435746360 0.514957180 0.518442120
0.357505330 0.370086560 0.497250020
0.505255220 0.497094970 0.495816870
0.299303430 0.544882890 0.502322400
0.371939650 0.322652630 0.578418950
0.375460780 0.467885280 0.344312060
0.521753340 0.436629750 0.533448860
0.510774820 0.490606260 0.425337310
0.722502410 0.540567610 0.434768970
0.252517730 0.517427420 0.475358490
0.293963400 0.547621160 0.572979270
0.303922320 0.611426580 0.478151080
0.379306510 0.251288540 0.565097420
0.417969050 0.348434610 0.605490780
0.332938570 0.331677540 0.629371380
0.377370510 0.533062850 0.314627220
0.415282610 0.429282480 0.314673450
0.328887040 0.437866790 0.320952250
0.538740560 0.554032610 0.518174710
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)
0.36932291 0.47324275 0.46833519
0.43574636 0.51495718 0.51844212
0.35750533 0.37008656 0.49725002
0.50525522 0.49709497 0.49581687
0.29930343 0.54488289 0.50232240
0.37193965 0.32265263 0.57841895
0.37546078 0.46788528 0.34431206
0.52175334 0.43662975 0.53344886
0.51077482 0.49060626 0.42533731
0.72250241 0.54056761 0.43476897
0.25251773 0.51742742 0.47535849
0.29396340 0.54762116 0.57297927
0.30392232 0.61142658 0.47815108
0.37930651 0.25128854 0.56509742
0.41796905 0.34843461 0.60549078
0.33293857 0.33167754 0.62937138
0.37737051 0.53306285 0.31462722
0.41528261 0.42928248 0.31467345
0.32888704 0.43786679 0.32095225
0.53874056 0.55403261 0.51817471
position of ions in cartesian coordinates (Angst):
7.38645820 7.09864125 7.02502785
8.71492720 7.72435770 7.77663180
7.15010660 5.55129840 7.45875030
10.10510440 7.45642455 7.43725305
5.98606860 8.17324335 7.53483600
7.43879300 4.83978945 8.67628425
7.50921560 7.01827920 5.16468090
10.43506680 6.54944625 8.00173290
10.21549640 7.35909390 6.38005965
14.45004820 8.10851415 6.52153455
5.05035460 7.76141130 7.13037735
5.87926800 8.21431740 8.59468905
6.07844640 9.17139870 7.17226620
7.58613020 3.76932810 8.47646130
8.35938100 5.22651915 9.08236170
6.65877140 4.97516310 9.44057070
7.54741020 7.99594275 4.71940830
8.30565220 6.43923720 4.72010175
6.57774080 6.56800185 4.81428375
10.77481120 8.31048915 7.77262065
--------------------------------------------------------------------------------------------------------
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 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. 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 1497
Maximum index for augmentation-charges 2266 (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) : 0.3769250E+03 (-0.9301334E+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 = 2662.62377969
-Hartree energ DENC = -3885.75239550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.36499772
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01449470
eigenvalues EBANDS = -259.90857297
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.92498703 eV
energy without entropy = 376.93948173 energy(sigma->0) = 376.92981859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2885169E+03 (-0.2725634E+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 = 2662.62377969
-Hartree energ DENC = -3885.75239550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.36499772
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03894464
eigenvalues EBANDS = -548.40099944
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.40811061 eV
energy without entropy = 88.44705525 energy(sigma->0) = 88.42109216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1757728E+03 (-0.1744615E+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 = 2662.62377969
-Hartree energ DENC = -3885.75239550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.36499772
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -724.15636979
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.36473405 eV
energy without entropy = -87.30831509 energy(sigma->0) = -87.34592773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2591894E+02 (-0.2585170E+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 = 2662.62377969
-Hartree energ DENC = -3885.75239550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.36499772
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -750.07530841
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.28367267 eV
energy without entropy = -113.22725371 energy(sigma->0) = -113.26486635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6882775E+00 (-0.6879586E+00)
number of electron 45.0000008 magnetization
augmentation part 2.1228062 magnetization
Broyden mixing:
rms(total) = 0.19687E+01 rms(broyden)= 0.19668E+01
rms(prec ) = 0.21435E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -3885.75239550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.36499772
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -750.76358588
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.97195014 eV
energy without entropy = -113.91553119 energy(sigma->0) = -113.95314382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1070337E+02 (-0.2532352E+01)
number of electron 45.0000005 magnetization
augmentation part 1.8327284 magnetization
Broyden mixing:
rms(total) = 0.96104E+00 rms(broyden)= 0.96082E+00
rms(prec ) = 0.10214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
1.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -3984.16792234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.89582804
PAW double counting = 2127.88779886 -2117.39256404
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -646.06784847
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.26858050 eV
energy without entropy = -103.21216154 energy(sigma->0) = -103.24977418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1627290E+01 (-0.4753064E+00)
number of electron 45.0000004 magnetization
augmentation part 1.7644713 magnetization
Broyden mixing:
rms(total) = 0.45697E+00 rms(broyden)= 0.45684E+00
rms(prec ) = 0.48422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
1.3986 1.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4037.23990038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.97594260
PAW double counting = 3156.99889516 -3146.74752332
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -594.20483228
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64129079 eV
energy without entropy = -101.58487183 energy(sigma->0) = -101.62248447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4423163E+00 (-0.5762452E-01)
number of electron 45.0000004 magnetization
augmentation part 1.7862258 magnetization
Broyden mixing:
rms(total) = 0.10734E+00 rms(broyden)= 0.10731E+00
rms(prec ) = 0.13084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.3224 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4061.42798267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39956136
PAW double counting = 3739.46387685 -3729.16196088
entropy T*S EENTRO = -0.05641227
eigenvalues EBANDS = -571.04860328
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19897449 eV
energy without entropy = -101.14256222 energy(sigma->0) = -101.18017040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.8950245E-01 (-0.9668230E-02)
number of electron 45.0000005 magnetization
augmentation part 1.7806381 magnetization
Broyden mixing:
rms(total) = 0.57593E-01 rms(broyden)= 0.57554E-01
rms(prec ) = 0.86513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.3210 1.1142 1.1142 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4076.30802689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11926956
PAW double counting = 3925.84562337 -3915.57427309
entropy T*S EENTRO = -0.03118872
eigenvalues EBANDS = -556.79342267
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10947204 eV
energy without entropy = -101.07828332 energy(sigma->0) = -101.09907580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2169069E-01 (-0.2499698E-02)
number of electron 45.0000003 magnetization
augmentation part 1.7508855 magnetization
Broyden mixing:
rms(total) = 0.13522E+00 rms(broyden)= 0.13471E+00
rms(prec ) = 0.15725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2141 1.6452 1.1016 1.1016 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4080.42711446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.21244337
PAW double counting = 3930.61536860 -3920.34381858
entropy T*S EENTRO = -0.04838987
eigenvalues EBANDS = -552.72881681
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08778135 eV
energy without entropy = -101.03939147 energy(sigma->0) = -101.07165139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1758406E-01 (-0.1626502E-02)
number of electron 45.0000004 magnetization
augmentation part 1.7623751 magnetization
Broyden mixing:
rms(total) = 0.57429E-01 rms(broyden)= 0.57363E-01
rms(prec ) = 0.69260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.0036 2.0036 1.1573 1.1573 0.8559 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4082.88163867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.24578564
PAW double counting = 3916.26966370 -3905.97513979
entropy T*S EENTRO = -0.04019739
eigenvalues EBANDS = -550.32121720
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07019729 eV
energy without entropy = -101.02999990 energy(sigma->0) = -101.05679816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2651386E-02 (-0.8718613E-03)
number of electron 45.0000004 magnetization
augmentation part 1.7698693 magnetization
Broyden mixing:
rms(total) = 0.25050E-01 rms(broyden)= 0.24943E-01
rms(prec ) = 0.35736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.5151 2.5151 1.3207 1.0428 1.0428 0.7738 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4086.09563403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30124478
PAW double counting = 3910.64014658 -3900.33097167
entropy T*S EENTRO = -0.03584776
eigenvalues EBANDS = -547.17903020
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06754590 eV
energy without entropy = -101.03169815 energy(sigma->0) = -101.05559665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6670998E-02 (-0.1678731E-02)
number of electron 45.0000001 magnetization
augmentation part 1.7339964 magnetization
Broyden mixing:
rms(total) = 0.15713E+00 rms(broyden)= 0.15688E+00
rms(prec ) = 0.19792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.5441 2.5441 1.2740 0.9722 1.0176 1.0176 0.1887 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4092.02530648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.42849690
PAW double counting = 3902.88978590 -3892.57690241
entropy T*S EENTRO = -0.06673554
eigenvalues EBANDS = -541.35610167
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07421690 eV
energy without entropy = -101.00748136 energy(sigma->0) = -101.05197172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9129697E-02 (-0.7124969E-03)
number of electron 45.0000003 magnetization
augmentation part 1.7500515 magnetization
Broyden mixing:
rms(total) = 0.87931E-01 rms(broyden)= 0.87876E-01
rms(prec ) = 0.11111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.6602 2.6602 1.2978 1.2978 1.1799 1.1799 0.9588 0.1822 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4091.85043633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.42646140
PAW double counting = 3900.41463328 -3890.10117543
entropy T*S EENTRO = -0.05452818
eigenvalues EBANDS = -541.53258835
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06508720 eV
energy without entropy = -101.01055902 energy(sigma->0) = -101.04691114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1017874E-01 (-0.7992745E-03)
number of electron 45.0000005 magnetization
augmentation part 1.7856570 magnetization
Broyden mixing:
rms(total) = 0.88143E-01 rms(broyden)= 0.87580E-01
rms(prec ) = 0.11195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
2.9625 2.6293 1.3030 1.1724 1.1724 0.9768 0.9768 0.7696 0.1778 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4093.17709238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.44697145
PAW double counting = 3895.09972343 -3884.78192769
entropy T*S EENTRO = -0.01039734
eigenvalues EBANDS = -540.28508982
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07526595 eV
energy without entropy = -101.06486860 energy(sigma->0) = -101.07180017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3516744E-02 (-0.1799445E-03)
number of electron 45.0000005 magnetization
augmentation part 1.7753762 magnetization
Broyden mixing:
rms(total) = 0.35684E-01 rms(broyden)= 0.35667E-01
rms(prec ) = 0.45333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
3.7020 2.4907 1.3326 1.3326 0.9800 0.9800 1.2761 1.0546 0.7686 0.1777
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4094.55571595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46010297
PAW double counting = 3893.45551327 -3883.13707897
entropy T*S EENTRO = -0.02716678
eigenvalues EBANDS = -538.89995015
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07174920 eV
energy without entropy = -101.04458242 energy(sigma->0) = -101.06269361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.5376790E-02 (-0.2189190E-03)
number of electron 45.0000003 magnetization
augmentation part 1.7569439 magnetization
Broyden mixing:
rms(total) = 0.48546E-01 rms(broyden)= 0.48321E-01
rms(prec ) = 0.62155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
4.8047 2.6024 2.3653 1.4157 0.8862 0.8862 1.0851 1.0851 0.9720 0.8047
0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4096.60785860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.48163199
PAW double counting = 3890.75137852 -3880.43499898
entropy T*S EENTRO = -0.04808492
eigenvalues EBANDS = -536.85174042
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07712599 eV
energy without entropy = -101.02904107 energy(sigma->0) = -101.06109769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4615448E-02 (-0.1532712E-03)
number of electron 45.0000004 magnetization
augmentation part 1.7705947 magnetization
Broyden mixing:
rms(total) = 0.14143E-01 rms(broyden)= 0.13928E-01
rms(prec ) = 0.17580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
5.3448 2.5527 2.5527 1.3945 1.2082 1.2082 0.8711 0.8711 0.9803 0.9803
0.7603 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.10870144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.47500607
PAW double counting = 3889.93001558 -3879.61216996
entropy T*S EENTRO = -0.03286960
eigenvalues EBANDS = -536.36556850
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08174144 eV
energy without entropy = -101.04887185 energy(sigma->0) = -101.07078491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3416505E-02 (-0.3508303E-04)
number of electron 45.0000004 magnetization
augmentation part 1.7662584 magnetization
Broyden mixing:
rms(total) = 0.82530E-02 rms(broyden)= 0.82237E-02
rms(prec ) = 0.10926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
5.7201 3.0359 2.3960 1.7434 1.2743 1.2743 0.9024 0.9024 0.9860 0.9860
0.7747 0.7747 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.63550809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.47653415
PAW double counting = 3892.13452108 -3881.81590528
entropy T*S EENTRO = -0.03844621
eigenvalues EBANDS = -535.83890001
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08515795 eV
energy without entropy = -101.04671174 energy(sigma->0) = -101.07234255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2820468E-02 (-0.2395551E-04)
number of electron 45.0000004 magnetization
augmentation part 1.7668144 magnetization
Broyden mixing:
rms(total) = 0.46046E-02 rms(broyden)= 0.46041E-02
rms(prec ) = 0.59610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
6.8234 3.6153 2.2845 2.2845 0.8834 0.8834 1.2391 1.2391 1.0893 1.0893
1.0747 0.8098 0.7566 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.71852878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.47180876
PAW double counting = 3893.93023244 -3883.61145187
entropy T*S EENTRO = -0.03736659
eigenvalues EBANDS = -535.75521877
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08797842 eV
energy without entropy = -101.05061182 energy(sigma->0) = -101.07552288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1536577E-02 (-0.1305910E-04)
number of electron 45.0000004 magnetization
augmentation part 1.7687249 magnetization
Broyden mixing:
rms(total) = 0.55096E-02 rms(broyden)= 0.54830E-02
rms(prec ) = 0.70266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
7.0602 3.9069 2.3511 2.3511 1.4755 1.3342 1.3342 0.8869 0.8869 1.0753
1.0753 0.8995 0.8995 0.7546 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.72944160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46887702
PAW double counting = 3894.37020277 -3884.05127054
entropy T*S EENTRO = -0.03481240
eigenvalues EBANDS = -535.74561664
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08951499 eV
energy without entropy = -101.05470259 energy(sigma->0) = -101.07791086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7083803E-03 (-0.5514074E-05)
number of electron 45.0000004 magnetization
augmentation part 1.7671287 magnetization
Broyden mixing:
rms(total) = 0.20114E-02 rms(broyden)= 0.19912E-02
rms(prec ) = 0.25269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
8.0643 4.4939 2.6537 2.6537 1.8287 1.4374 0.8868 0.8868 1.1046 1.1046
1.0776 1.0776 0.9289 0.9289 0.7677 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.79525318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46841540
PAW double counting = 3893.36614161 -3883.04764990
entropy T*S EENTRO = -0.03674913
eigenvalues EBANDS = -535.67767457
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09022337 eV
energy without entropy = -101.05347424 energy(sigma->0) = -101.07797366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4332442E-03 (-0.4212005E-05)
number of electron 45.0000004 magnetization
augmentation part 1.7670148 magnetization
Broyden mixing:
rms(total) = 0.26393E-02 rms(broyden)= 0.26358E-02
rms(prec ) = 0.33511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7632
8.1699 4.6543 2.7506 2.5161 1.7535 1.5363 0.8853 0.8853 1.1822 1.1822
1.1859 1.1859 0.9039 0.9039 0.9169 0.7698 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.79215554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46704670
PAW double counting = 3892.97516364 -3882.65664604
entropy T*S EENTRO = -0.03697051
eigenvalues EBANDS = -535.67964126
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09065662 eV
energy without entropy = -101.05368610 energy(sigma->0) = -101.07833311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1016456E-03 (-0.7282811E-06)
number of electron 45.0000004 magnetization
augmentation part 1.7674352 magnetization
Broyden mixing:
rms(total) = 0.67227E-03 rms(broyden)= 0.66703E-03
rms(prec ) = 0.83809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7989
8.4112 5.1179 2.7104 2.7104 2.0006 1.4299 1.3599 1.3599 0.8857 0.8857
1.1352 1.1352 1.0549 1.0549 0.9028 0.9028 0.7664 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.78594795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46713605
PAW double counting = 3893.13559937 -3882.81705386
entropy T*S EENTRO = -0.03643836
eigenvalues EBANDS = -535.68659992
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09075826 eV
energy without entropy = -101.05431990 energy(sigma->0) = -101.07861214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8299040E-04 (-0.6625689E-06)
number of electron 45.0000004 magnetization
augmentation part 1.7677326 magnetization
Broyden mixing:
rms(total) = 0.73379E-03 rms(broyden)= 0.72731E-03
rms(prec ) = 0.90979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8050
8.4777 5.4110 3.0494 2.3504 2.3504 1.4366 1.4366 1.3299 1.3299 0.8852
0.8852 1.1504 1.1504 0.9735 0.9735 0.8963 0.8963 0.7618 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.77525425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46672876
PAW double counting = 3893.08277562 -3882.76413440
entropy T*S EENTRO = -0.03611221
eigenvalues EBANDS = -535.69739118
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09084125 eV
energy without entropy = -101.05472904 energy(sigma->0) = -101.07880385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3512137E-04 (-0.1465832E-06)
number of electron 45.0000004 magnetization
augmentation part 1.7674092 magnetization
Broyden mixing:
rms(total) = 0.79144E-03 rms(broyden)= 0.78905E-03
rms(prec ) = 0.10134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
8.6613 5.8381 3.4624 2.5138 2.5138 1.6067 1.6067 1.3385 1.3385 0.8856
0.8856 1.0520 1.0520 1.1395 1.1395 0.9857 0.8494 0.8494 0.7635 0.1777
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.78934505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46705773
PAW double counting = 3893.14252581 -3882.82389738
entropy T*S EENTRO = -0.03649518
eigenvalues EBANDS = -535.68326871
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09087637 eV
energy without entropy = -101.05438119 energy(sigma->0) = -101.07871131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2934384E-04 (-0.9597072E-07)
number of electron 45.0000004 magnetization
augmentation part 1.7675555 magnetization
Broyden mixing:
rms(total) = 0.90160E-04 rms(broyden)= 0.85876E-04
rms(prec ) = 0.11518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
8.8549 5.9092 3.8256 2.7047 2.2562 2.2562 1.4812 1.4812 1.3427 1.3427
0.8857 0.8857 1.0539 1.0539 1.0226 1.0226 0.9659 0.8542 0.8542 0.7635
0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.78577175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46694327
PAW double counting = 3893.12236162 -3882.80372054
entropy T*S EENTRO = -0.03630944
eigenvalues EBANDS = -535.68695529
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09090572 eV
energy without entropy = -101.05459628 energy(sigma->0) = -101.07880257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1028410E-04 (-0.1518519E-07)
number of electron 45.0000004 magnetization
augmentation part 1.7676371 magnetization
Broyden mixing:
rms(total) = 0.30935E-03 rms(broyden)= 0.30827E-03
rms(prec ) = 0.39114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
8.9249 6.3306 4.3739 2.6791 2.6053 2.0654 1.8945 1.3745 1.3745 1.4510
0.8855 0.8855 1.0654 1.0654 1.2451 1.0387 1.0387 0.9923 0.8515 0.8515
0.7627 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.78424169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46688646
PAW double counting = 3893.14188854 -3882.82323113
entropy T*S EENTRO = -0.03621092
eigenvalues EBANDS = -535.68855366
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09091600 eV
energy without entropy = -101.05470508 energy(sigma->0) = -101.07884570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.7705255E-05 (-0.1745798E-07)
number of electron 45.0000004 magnetization
augmentation part 1.7676371 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2662.62377969
-Hartree energ DENC = -4097.78845548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.46694697
PAW double counting = 3893.13231803 -3882.81368602
entropy T*S EENTRO = -0.03632694
eigenvalues EBANDS = -535.68426666
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09092371 eV
energy without entropy = -101.05459676 energy(sigma->0) = -101.07881473
--------------------------------------------------------------------------------------------------------
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 -93.1770 2 -79.9969 3 -80.1464 4 -59.5172 5 -57.6718
6 -59.5160 7 -57.7239 8 -41.6565 9 -42.1906 10 -41.8758
11 -41.5961 12 -41.8572 13 -41.8656 14 -41.8412 15 -41.9826
16 -41.8685 17 -41.7825 18 -41.7428 19 -41.6692 20 -41.4892
E-fermi : -6.0936 XC(G=0): -0.6179 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9681 2.00000
2 -24.4107 2.00000
3 -17.5762 2.00000
4 -16.7934 2.00000
5 -16.6343 2.00000
6 -16.4813 2.00000
7 -12.6231 2.00000
8 -11.6206 2.00000
9 -10.9149 2.00000
10 -10.7597 2.00000
11 -10.5326 2.00000
12 -10.2182 2.00000
13 -9.9835 2.00000
14 -9.5637 2.00000
15 -9.3538 2.00000
16 -9.1773 2.00000
17 -8.6571 2.00000
18 -7.8497 2.00000
19 -7.4416 2.00000
20 -6.7118 2.00011
21 -6.2856 2.04089
22 -6.2372 1.93207
23 -6.0968 1.02693
24 -0.5521 0.00000
25 -0.1099 0.00000
26 -0.0469 0.00000
27 0.2158 0.00000
28 0.2746 0.00000
29 0.3965 0.00000
30 0.4872 0.00000
31 0.5757 0.00000
32 0.6093 0.00000
33 0.6460 0.00000
34 0.7504 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
19.580 27.325 -0.006 0.006 0.003 -0.012 0.011 0.006
27.325 38.138 -0.009 0.008 0.004 -0.016 0.016 0.009
-0.006 -0.009 4.352 -0.000 0.002 8.119 -0.001 0.005
0.006 0.008 -0.000 4.348 0.002 -0.001 8.111 0.003
0.003 0.004 0.002 0.002 4.350 0.005 0.003 8.114
-0.012 -0.016 8.119 -0.001 0.005 15.155 -0.001 0.008
0.011 0.016 -0.001 8.111 0.003 -0.001 15.141 0.006
0.006 0.009 0.005 0.003 8.114 0.008 0.006 15.147
total augmentation occupancy for first ion, spin component: 1
10.873 -5.449 -1.053 1.112 0.747 0.444 -0.473 -0.330
-5.449 2.907 0.758 -0.796 -0.569 -0.297 0.316 0.229
-1.053 0.758 5.774 -0.041 0.412 -1.880 0.032 -0.243
1.112 -0.796 -0.041 4.601 0.368 0.031 -1.310 -0.198
0.747 -0.569 0.412 0.368 5.008 -0.243 -0.198 -1.522
0.444 -0.297 -1.880 0.031 -0.243 0.634 -0.015 0.112
-0.473 0.316 0.032 -1.310 -0.198 -0.015 0.391 0.087
-0.330 0.229 -0.243 -0.198 -1.522 0.112 0.087 0.484
------------------------ 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 670.97806 1049.94197 941.70326 85.37663 -279.50206 59.77550
Hartree 1110.57573 1536.03360 1451.12897 69.34909 -200.70877 35.11913
E(xc) -173.16938 -173.32344 -173.33741 0.08989 -0.20500 0.09489
Local -2220.12441 -3028.97336 -2840.07692 -150.20906 469.95947 -90.99872
n-local -65.14870 -67.92965 -66.45770 -1.88457 -1.62906 -0.52379
augment 7.87744 8.76993 8.43763 0.19300 0.64447 -0.03544
Kinetic 665.80824 674.31763 676.74225 -2.99195 11.77859 -3.59327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5175144 0.5221873 -0.1744085 -0.0769668 0.3376397 -0.1616956
in kB -0.5402949 0.1859193 -0.0620963 -0.0274032 0.1202131 -0.0575700
external PRESSURE = -0.1388240 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
-----------------------------------------------------------------------------------------------
0.620E+02 -.535E+02 0.585E+02 -.631E+02 0.548E+02 -.596E+02 0.158E+01 -.855E+00 0.704E+00 0.537E-04 -.831E-03 0.421E-03
-.550E+02 -.167E+03 -.131E+03 0.455E+02 0.187E+03 0.154E+03 0.107E+02 -.198E+02 -.237E+02 -.164E-02 -.103E-02 -.367E-03
0.112E+03 0.170E+03 0.762E+02 -.124E+03 -.184E+03 -.101E+03 0.119E+02 0.121E+02 0.252E+02 0.556E-03 0.759E-03 -.162E-03
-.213E+03 -.129E+02 0.869E+01 0.219E+03 0.120E+02 -.903E+01 -.604E+01 0.147E+01 0.225E+01 -.220E-02 -.252E-03 0.353E-03
0.122E+03 -.911E+02 -.241E+02 -.120E+03 0.891E+02 0.231E+02 -.291E+01 0.112E+01 0.460E+00 0.107E-02 -.927E-03 -.196E-03
0.237E+01 0.151E+03 -.148E+03 -.128E+01 -.154E+03 0.153E+03 -.125E+01 0.372E+01 -.563E+01 -.448E-03 0.126E-02 -.154E-02
0.822E+01 -.511E+01 0.146E+03 -.768E+01 0.490E+01 -.142E+03 -.914E+00 0.530E-01 -.344E+01 -.190E-03 -.255E-03 0.143E-02
-.533E+02 0.474E+02 -.322E+02 0.549E+02 -.514E+02 0.345E+02 -.157E+01 0.430E+01 -.277E+01 -.451E-03 0.434E-04 -.291E-04
-.441E+02 0.141E+01 0.654E+02 0.450E+02 -.226E+01 -.726E+02 -.671E+00 0.488E+00 0.610E+01 -.454E-03 -.599E-04 0.181E-03
-.122E+02 -.184E+01 0.172E+01 0.122E+02 0.184E+01 -.172E+01 -.860E-02 -.161E-02 0.158E-02 -.819E-04 -.148E-04 0.114E-04
0.756E+02 0.603E+01 0.179E+02 -.803E+02 -.803E+01 -.198E+02 0.459E+01 0.198E+01 0.194E+01 0.329E-03 -.945E-04 0.390E-04
0.307E+02 -.210E+02 -.680E+02 -.314E+02 0.213E+02 0.750E+02 0.616E+00 -.265E+00 -.585E+01 0.186E-03 -.156E-03 -.194E-03
0.168E+02 -.745E+02 0.163E+02 -.162E+02 0.811E+02 -.187E+02 -.469E+00 -.554E+01 0.197E+01 0.124E-03 -.267E-03 0.391E-04
-.774E+01 0.809E+02 -.487E+01 0.834E+01 -.864E+02 0.369E+01 -.807E+00 0.553E+01 0.981E+00 -.800E-04 0.366E-03 -.127E-03
-.548E+02 0.745E+01 -.517E+02 0.606E+02 -.508E+01 0.544E+02 -.509E+01 -.215E+01 -.224E+01 -.270E-03 0.119E-03 -.307E-03
0.478E+02 0.136E+02 -.638E+02 -.519E+02 -.129E+02 0.677E+02 0.393E+01 -.673E+00 -.394E+01 0.124E-03 0.129E-03 -.334E-03
-.101E+00 -.574E+02 0.520E+02 0.356E+00 0.635E+02 -.547E+02 -.203E+00 -.519E+01 0.244E+01 -.538E-04 -.219E-03 0.265E-03
-.430E+02 0.332E+02 0.536E+02 0.477E+02 -.367E+02 -.560E+02 -.413E+01 0.304E+01 0.241E+01 -.239E-03 0.641E-04 0.298E-03
0.551E+02 0.247E+02 0.485E+02 -.601E+02 -.271E+02 -.504E+02 0.463E+01 0.227E+01 0.181E+01 0.183E-03 0.387E-04 0.301E-03
-.608E+02 -.495E+02 -.182E+02 0.631E+02 0.527E+02 0.196E+02 -.308E+01 -.382E+01 -.150E+01 -.489E-03 -.131E-03 0.383E-04
-----------------------------------------------------------------------------------------------
-.108E+02 0.227E+01 0.274E+01 0.000E+00 0.711E-13 0.853E-13 0.108E+02 -.225E+01 -.275E+01 -.397E-02 -.146E-02 0.125E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.38646 7.09864 7.02503 0.548831 0.410255 -0.383915
8.71493 7.72436 7.77663 1.148594 0.353753 -0.057171
7.15011 5.55130 7.45875 -0.344280 -1.676880 0.650809
10.10510 7.45642 7.43725 -0.274159 0.486854 1.910367
5.98607 8.17324 7.53484 -0.525031 -0.838060 -0.541666
7.43879 4.83979 8.67628 -0.165112 0.466085 -0.587414
7.50922 7.01828 5.16468 -0.375591 -0.151094 0.228256
10.43507 6.54945 8.00173 -0.012369 0.292916 -0.521954
10.21550 7.35909 6.38006 0.223258 -0.364260 -1.079240
14.45005 8.10851 6.52153 -0.010384 -0.000343 0.003035
5.05035 7.76141 7.13038 -0.084689 -0.024179 -0.024354
5.87927 8.21432 8.59469 -0.074927 0.040455 1.196661
6.07845 9.17140 7.17227 0.190238 1.087101 -0.416525
7.58613 3.76933 8.47646 -0.211086 0.015405 -0.204566
8.35938 5.22652 9.08236 0.709932 0.219658 0.466516
6.65877 4.97516 9.44057 -0.212754 -0.009789 -0.114675
7.54741 7.99594 4.71941 0.051939 0.883749 -0.269989
8.30565 6.43924 4.72010 0.561427 -0.417825 0.029339
6.57774 6.56800 4.81428 -0.310771 -0.184380 -0.096373
10.77481 8.31049 7.77262 -0.833068 -0.589420 -0.187143
-----------------------------------------------------------------------------------
total drift: -0.005852 0.018440 -0.015151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.0909237075 eV
energy without entropy= -101.0545967634 energy(sigma->0) = -101.07881473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.678 0.992 0.355 2.024
2 1.240 2.924 0.011 4.174
3 1.235 2.947 0.011 4.193
4 0.666 1.430 0.037 2.133
5 0.678 1.546 0.019 2.242
6 0.667 1.453 0.040 2.160
7 0.676 1.529 0.018 2.223
8 0.163 0.002 0.000 0.165
9 0.174 0.002 0.000 0.176
10 0.098 0.000 0.000 0.098
11 0.162 0.002 0.000 0.164
12 0.168 0.002 0.000 0.171
13 0.169 0.002 0.000 0.171
14 0.167 0.002 0.000 0.169
15 0.172 0.002 0.000 0.174
16 0.166 0.002 0.000 0.169
17 0.167 0.002 0.000 0.170
18 0.165 0.002 0.000 0.168
19 0.163 0.002 0.000 0.166
20 0.160 0.002 0.000 0.161
--------------------------------------------------
tot 7.93 12.85 0.49 21.27
total amount of memory used by VASP MPI-rank0 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. 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): 51.303
User time (sec): 47.672
System time (sec): 3.632
Elapsed time (sec): 53.308
Maximum memory used (kb): 1149436.
Average memory used (kb): N/A
Minor page faults: 170274
Major page faults: 0
Voluntary context switches: 6559