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 19:20:41
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 0.353 0.480 0.475- 2 1.61 3 1.67 5 1.90 7 1.90
2 0.416 0.527 0.524- 1 1.61
3 0.335 0.375 0.505- 6 1.42 1 1.67
4 0.556 0.482 0.495- 20 0.90 8 1.00 9 1.07
5 0.275 0.548 0.498- 11 1.09 12 1.10 13 1.10 1 1.90
6 0.367 0.327 0.575- 14 1.10 16 1.10 15 1.10 3 1.42
7 0.368 0.472 0.350- 18 1.09 19 1.10 17 1.10 1 1.90
8 0.564 0.420 0.517- 4 1.00
9 0.565 0.484 0.425- 4 1.07
10 0.671 0.515 0.491-
11 0.232 0.515 0.466- 5 1.09
12 0.267 0.552 0.570- 5 1.10
13 0.283 0.615 0.471- 5 1.10
14 0.374 0.258 0.554- 6 1.10
15 0.415 0.357 0.594- 6 1.10
16 0.334 0.327 0.634- 6 1.10
17 0.373 0.539 0.323- 7 1.10
18 0.414 0.434 0.337- 7 1.09
19 0.325 0.438 0.319- 7 1.10
20 0.528 0.528 0.509- 4 0.90
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)
0.353452270 0.479751840 0.475213610
0.415833130 0.526739390 0.524358770
0.335478970 0.375336460 0.505209970
0.555636520 0.481853860 0.495228130
0.275331150 0.547610570 0.497817860
0.366502400 0.327422520 0.575251210
0.368027570 0.471974260 0.350173090
0.563753000 0.419545170 0.516769140
0.565447290 0.484205960 0.425191620
0.671207560 0.515355350 0.490613600
0.232391120 0.515433070 0.466267640
0.267210260 0.551736450 0.569939620
0.282667190 0.614936080 0.470828040
0.373727500 0.258145750 0.553529060
0.414864040 0.357081920 0.594194540
0.333723270 0.326716640 0.634225360
0.373084060 0.539432240 0.322673320
0.413850280 0.434146070 0.337470980
0.325461880 0.437681040 0.319371730
0.528359430 0.527581000 0.508900120
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)
0.35345227 0.47975184 0.47521361
0.41583313 0.52673939 0.52435877
0.33547897 0.37533646 0.50520997
0.55563652 0.48185386 0.49522813
0.27533115 0.54761057 0.49781786
0.36650240 0.32742252 0.57525121
0.36802757 0.47197426 0.35017309
0.56375300 0.41954517 0.51676914
0.56544729 0.48420596 0.42519162
0.67120756 0.51535535 0.49061360
0.23239112 0.51543307 0.46626764
0.26721026 0.55173645 0.56993962
0.28266719 0.61493608 0.47082804
0.37372750 0.25814575 0.55352906
0.41486404 0.35708192 0.59419454
0.33372327 0.32671664 0.63422536
0.37308406 0.53943224 0.32267332
0.41385028 0.43414607 0.33747098
0.32546188 0.43768104 0.31937173
0.52835943 0.52758100 0.50890012
position of ions in cartesian coordinates (Angst):
7.06904540 7.19627760 7.12820415
8.31666260 7.90109085 7.86538155
6.70957940 5.63004690 7.57814955
11.11273040 7.22780790 7.42842195
5.50662300 8.21415855 7.46726790
7.33004800 4.91133780 8.62876815
7.36055140 7.07961390 5.25259635
11.27506000 6.29317755 7.75153710
11.30894580 7.26308940 6.37787430
13.42415120 7.73033025 7.35920400
4.64782240 7.73149605 6.99401460
5.34420520 8.27604675 8.54909430
5.65334380 9.22404120 7.06242060
7.47455000 3.87218625 8.30293590
8.29728080 5.35622880 8.91291810
6.67446540 4.90074960 9.51338040
7.46168120 8.09148360 4.84009980
8.27700560 6.51219105 5.06206470
6.50923760 6.56521560 4.79057595
10.56718860 7.91371500 7.63350180
--------------------------------------------------------------------------------------------------------
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 1497
Maximum index for augmentation-charges 2269 (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) : 0.3750806E+03 (-0.9238644E+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 = 2384.27953079
-Hartree energ DENC = -3613.21420613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.11469853
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01455767
eigenvalues EBANDS = -254.69654602
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.08059228 eV
energy without entropy = 375.09514995 energy(sigma->0) = 375.08544484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2922740E+03 (-0.2791326E+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 = 2384.27953079
-Hartree energ DENC = -3613.21420613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.11469853
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00876958
eigenvalues EBANDS = -546.97636850
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.80655789 eV
energy without entropy = 82.81532747 energy(sigma->0) = 82.80948108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1708944E+03 (-0.1697439E+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 = 2384.27953079
-Hartree energ DENC = -3613.21420613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.11469853
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04582158
eigenvalues EBANDS = -717.83376034
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08788595 eV
energy without entropy = -88.04206437 energy(sigma->0) = -88.07261209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2376752E+02 (-0.2374791E+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 = 2384.27953079
-Hartree energ DENC = -3613.21420613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.11469853
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -741.59068350
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.85540649 eV
energy without entropy = -111.79898753 energy(sigma->0) = -111.83660017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5649566E+00 (-0.5643101E+00)
number of electron 44.9999911 magnetization
augmentation part 2.1734176 magnetization
Broyden mixing:
rms(total) = 0.21288E+01 rms(broyden)= 0.21276E+01
rms(prec ) = 0.23620E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3613.21420613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.11469853
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -742.15564007
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.42036306 eV
energy without entropy = -112.36394410 energy(sigma->0) = -112.40155674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1200874E+02 (-0.7028228E+01)
number of electron 44.9999936 magnetization
augmentation part 1.6056788 magnetization
Broyden mixing:
rms(total) = 0.13434E+01 rms(broyden)= 0.13417E+01
rms(prec ) = 0.14521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3732.94224535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.33731295
PAW double counting = 2124.05116061 -2113.68922578
entropy T*S EENTRO = -0.05311474
eigenvalues EBANDS = -615.40380700
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41162180 eV
energy without entropy = -100.35850706 energy(sigma->0) = -100.39391688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1352325E+01 (-0.2971388E+01)
number of electron 44.9999923 magnetization
augmentation part 1.7659798 magnetization
Broyden mixing:
rms(total) = 0.87623E+00 rms(broyden)= 0.87432E+00
rms(prec ) = 0.96304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
1.1842 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3738.72035990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.28877430
PAW double counting = 2637.55114847 -2627.04739738
entropy T*S EENTRO = -0.03679999
eigenvalues EBANDS = -609.38295944
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05929643 eV
energy without entropy = -99.02249643 energy(sigma->0) = -99.04702976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.9301293E+00 (-0.1330131E+01)
number of electron 44.9999926 magnetization
augmentation part 1.7618959 magnetization
Broyden mixing:
rms(total) = 0.51322E+00 rms(broyden)= 0.51217E+00
rms(prec ) = 0.56415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
1.8073 0.6830 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3756.35995348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.66670150
PAW double counting = 3102.37261173 -3091.93585020
entropy T*S EENTRO = -0.04010817
eigenvalues EBANDS = -592.12086606
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.12916716 eV
energy without entropy = -98.08905899 energy(sigma->0) = -98.11579777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4527055E+00 (-0.2953824E+00)
number of electron 44.9999931 magnetization
augmentation part 1.6805666 magnetization
Broyden mixing:
rms(total) = 0.35027E+00 rms(broyden)= 0.34947E+00
rms(prec ) = 0.38381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
1.9543 1.3135 0.5371 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3784.27691370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.20577008
PAW double counting = 3607.42564170 -3597.08933989
entropy T*S EENTRO = -0.03245777
eigenvalues EBANDS = -565.19745954
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.67646162 eV
energy without entropy = -97.64400385 energy(sigma->0) = -97.66564236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1493192E+00 (-0.2039706E+00)
number of electron 44.9999927 magnetization
augmentation part 1.7341964 magnetization
Broyden mixing:
rms(total) = 0.19995E+00 rms(broyden)= 0.19891E+00
rms(prec ) = 0.25178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
2.1302 1.3281 0.7525 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3790.02928898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.63462984
PAW double counting = 3746.55400698 -3736.16828220
entropy T*S EENTRO = -0.01661536
eigenvalues EBANDS = -559.78989025
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.52714246 eV
energy without entropy = -97.51052709 energy(sigma->0) = -97.52160400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.5047615E-01 (-0.9928736E-01)
number of electron 44.9999929 magnetization
augmentation part 1.6989055 magnetization
Broyden mixing:
rms(total) = 0.10483E+00 rms(broyden)= 0.10413E+00
rms(prec ) = 0.12621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.1762 1.4411 0.8966 0.8966 0.4802 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3797.46227076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.86576361
PAW double counting = 3803.24821928 -3792.85796255
entropy T*S EENTRO = -0.02409424
eigenvalues EBANDS = -552.53461913
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47666631 eV
energy without entropy = -97.45257206 energy(sigma->0) = -97.46863489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5074803E-02 (-0.4410726E-01)
number of electron 44.9999929 magnetization
augmentation part 1.6851557 magnetization
Broyden mixing:
rms(total) = 0.12822E+00 rms(broyden)= 0.12787E+00
rms(prec ) = 0.14861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
2.1165 1.4516 0.9898 0.9898 0.5033 0.5033 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3800.84493720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.95872685
PAW double counting = 3807.50986779 -3797.09403227
entropy T*S EENTRO = -0.05209038
eigenvalues EBANDS = -549.23742378
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47159150 eV
energy without entropy = -97.41950112 energy(sigma->0) = -97.45422804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1499222E-01 (-0.1828455E-01)
number of electron 44.9999929 magnetization
augmentation part 1.7129358 magnetization
Broyden mixing:
rms(total) = 0.64910E-01 rms(broyden)= 0.64436E-01
rms(prec ) = 0.82429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.0075 2.0075 1.0543 1.0543 0.5732 0.5732 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3800.49704657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.94168781
PAW double counting = 3800.79251896 -3790.36519548
entropy T*S EENTRO = -0.01882648
eigenvalues EBANDS = -549.59803504
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.45659929 eV
energy without entropy = -97.43777281 energy(sigma->0) = -97.45032379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6439098E-02 (-0.4141016E-02)
number of electron 44.9999928 magnetization
augmentation part 1.7139228 magnetization
Broyden mixing:
rms(total) = 0.48700E-01 rms(broyden)= 0.48623E-01
rms(prec ) = 0.62045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
2.1102 2.1102 1.0844 0.8468 0.8468 0.4896 0.4896 0.5092 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3804.79718929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.04213133
PAW double counting = 3798.48376920 -3788.04387905
entropy T*S EENTRO = -0.01722195
eigenvalues EBANDS = -545.40606792
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.45016019 eV
energy without entropy = -97.43293824 energy(sigma->0) = -97.44441954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2164507E-02 (-0.3617849E-02)
number of electron 44.9999929 magnetization
augmentation part 1.7014227 magnetization
Broyden mixing:
rms(total) = 0.19756E-01 rms(broyden)= 0.19553E-01
rms(prec ) = 0.29567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.5233 2.5233 1.0951 1.0951 0.8056 0.8056 0.4950 0.4950 0.5478 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3807.36831665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.09990979
PAW double counting = 3795.74036153 -3785.30331109
entropy T*S EENTRO = -0.02512334
eigenvalues EBANDS = -542.87981343
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.44799568 eV
energy without entropy = -97.42287234 energy(sigma->0) = -97.43962123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1539464E-02 (-0.6750029E-03)
number of electron 44.9999929 magnetization
augmentation part 1.7011690 magnetization
Broyden mixing:
rms(total) = 0.90183E-02 rms(broyden)= 0.89402E-02
rms(prec ) = 0.15644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
3.0613 2.5061 1.4059 1.4059 0.7099 0.7099 0.7318 0.7318 0.4910 0.4910
0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3810.69411232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15598180
PAW double counting = 3787.41539201 -3776.96832006
entropy T*S EENTRO = -0.02746679
eigenvalues EBANDS = -539.61930728
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.44953514 eV
energy without entropy = -97.42206836 energy(sigma->0) = -97.44037955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.5799487E-02 (-0.7949191E-03)
number of electron 44.9999929 magnetization
augmentation part 1.6960077 magnetization
Broyden mixing:
rms(total) = 0.26055E-01 rms(broyden)= 0.25988E-01
rms(prec ) = 0.30712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
3.3930 2.6157 1.7255 1.1483 1.1483 0.8006 0.8006 0.6329 0.6329 0.4732
0.4881 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3813.20606829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.19291245
PAW double counting = 3782.80505834 -3772.35921124
entropy T*S EENTRO = -0.03448079
eigenvalues EBANDS = -537.14184261
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.45533463 eV
energy without entropy = -97.42085384 energy(sigma->0) = -97.44384103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5074021E-02 (-0.7882895E-03)
number of electron 44.9999929 magnetization
augmentation part 1.6996422 magnetization
Broyden mixing:
rms(total) = 0.13031E-01 rms(broyden)= 0.12937E-01
rms(prec ) = 0.16085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
4.4213 2.2649 2.2649 1.1624 1.1624 1.0152 0.7737 0.7737 0.6319 0.6319
0.4899 0.4899 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3814.51963803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20052228
PAW double counting = 3780.80359003 -3770.35850166
entropy T*S EENTRO = -0.02699125
eigenvalues EBANDS = -535.84768753
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.46040865 eV
energy without entropy = -97.43341741 energy(sigma->0) = -97.45141157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3832824E-02 (-0.3988314E-03)
number of electron 44.9999929 magnetization
augmentation part 1.7017921 magnetization
Broyden mixing:
rms(total) = 0.76822E-02 rms(broyden)= 0.75943E-02
rms(prec ) = 0.91381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
4.9913 2.5427 2.1732 1.1323 1.1323 0.9954 0.9954 0.7750 0.7750 0.6299
0.6299 0.4905 0.4905 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.17745795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20231339
PAW double counting = 3781.57886710 -3771.13204322
entropy T*S EENTRO = -0.02601739
eigenvalues EBANDS = -535.19820092
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.46424148 eV
energy without entropy = -97.43822409 energy(sigma->0) = -97.45556901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2457262E-02 (-0.1010059E-03)
number of electron 44.9999929 magnetization
augmentation part 1.7010824 magnetization
Broyden mixing:
rms(total) = 0.77257E-02 rms(broyden)= 0.77170E-02
rms(prec ) = 0.92265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
5.8744 2.9753 2.3353 1.6396 1.2477 1.2477 0.9108 0.9108 0.7516 0.7516
0.4901 0.4901 0.6519 0.6045 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.51419482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20187469
PAW double counting = 3781.31293869 -3770.86715337
entropy T*S EENTRO = -0.02613770
eigenvalues EBANDS = -534.86232374
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.46669874 eV
energy without entropy = -97.44056103 energy(sigma->0) = -97.45798617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4499957E-02 (-0.1622515E-03)
number of electron 44.9999929 magnetization
augmentation part 1.7008119 magnetization
Broyden mixing:
rms(total) = 0.43745E-02 rms(broyden)= 0.43386E-02
rms(prec ) = 0.53017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
6.9042 3.1956 2.2899 2.2899 1.3313 1.0778 1.0778 0.7614 0.7614 0.8629
0.7572 0.7572 0.4902 0.4902 0.4762 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.72026868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.19416966
PAW double counting = 3783.34857216 -3772.90247021
entropy T*S EENTRO = -0.02744666
eigenvalues EBANDS = -534.65205247
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47119869 eV
energy without entropy = -97.44375204 energy(sigma->0) = -97.46204981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1560714E-02 (-0.4083617E-04)
number of electron 44.9999929 magnetization
augmentation part 1.7001263 magnetization
Broyden mixing:
rms(total) = 0.24892E-02 rms(broyden)= 0.24655E-02
rms(prec ) = 0.28418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
7.4898 3.7098 2.2857 2.2857 1.3026 1.3026 1.1357 1.1357 0.9379 0.7631
0.7631 0.7545 0.7545 0.4902 0.4902 0.4760 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.84379768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.19224130
PAW double counting = 3783.25521571 -3772.80900323
entropy T*S EENTRO = -0.02798978
eigenvalues EBANDS = -534.52772324
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47275941 eV
energy without entropy = -97.44476963 energy(sigma->0) = -97.46342948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.8040573E-03 (-0.1282443E-04)
number of electron 44.9999929 magnetization
augmentation part 1.7006584 magnetization
Broyden mixing:
rms(total) = 0.13698E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.16078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
7.6964 3.9885 2.2611 2.2611 1.5996 1.5996 1.0680 1.0680 0.7623 0.7623
0.9297 0.9297 0.4902 0.4902 0.4760 0.7376 0.7376 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.82509882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18928564
PAW double counting = 3782.94368401 -3772.49730060
entropy T*S EENTRO = -0.02731126
eigenvalues EBANDS = -534.54511995
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47356347 eV
energy without entropy = -97.44625221 energy(sigma->0) = -97.46445971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3497864E-03 (-0.3724264E-05)
number of electron 44.9999929 magnetization
augmentation part 1.7003111 magnetization
Broyden mixing:
rms(total) = 0.49579E-03 rms(broyden)= 0.49023E-03
rms(prec ) = 0.66671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
8.2939 4.5344 2.4517 2.4517 2.2073 1.3400 1.1546 1.1546 0.9921 0.9921
0.7627 0.7627 0.8703 0.4902 0.4902 0.4760 0.7366 0.7366 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.84227754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18941315
PAW double counting = 3782.86891496 -3772.42276775
entropy T*S EENTRO = -0.02768660
eigenvalues EBANDS = -534.52780698
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47391325 eV
energy without entropy = -97.44622665 energy(sigma->0) = -97.46468439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2481434E-03 (-0.1746399E-05)
number of electron 44.9999929 magnetization
augmentation part 1.7002255 magnetization
Broyden mixing:
rms(total) = 0.59597E-03 rms(broyden)= 0.59474E-03
rms(prec ) = 0.72514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.3302 5.0373 2.7463 2.2804 2.2804 1.3940 1.3940 1.0744 1.0744 1.0368
1.0368 0.7635 0.7635 0.4902 0.4902 0.4760 0.9271 0.5791 0.7373 0.7373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.83728172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18899385
PAW double counting = 3782.80282505 -3772.35663568
entropy T*S EENTRO = -0.02771208
eigenvalues EBANDS = -534.53264832
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47416140 eV
energy without entropy = -97.44644931 energy(sigma->0) = -97.46492403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.9344213E-04 (-0.6326067E-06)
number of electron 44.9999929 magnetization
augmentation part 1.7003354 magnetization
Broyden mixing:
rms(total) = 0.30762E-03 rms(broyden)= 0.30679E-03
rms(prec ) = 0.35971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.6284 5.3200 2.7984 2.7984 1.9007 1.9007 1.5634 1.1461 1.1461 1.0975
1.0975 0.7629 0.7629 0.8824 0.8824 0.4902 0.4902 0.4760 0.7358 0.7358
0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.82987266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18886866
PAW double counting = 3782.93661755 -3772.49032633
entropy T*S EENTRO = -0.02755268
eigenvalues EBANDS = -534.54028689
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47425484 eV
energy without entropy = -97.44670216 energy(sigma->0) = -97.46507061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6153933E-04 (-0.3521504E-06)
number of electron 44.9999929 magnetization
augmentation part 1.7004208 magnetization
Broyden mixing:
rms(total) = 0.25789E-03 rms(broyden)= 0.25654E-03
rms(prec ) = 0.30379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
8.6682 5.5571 3.2873 2.5051 2.0571 2.0571 1.5444 1.3309 1.3309 1.1374
1.1374 0.9577 0.9577 0.7631 0.7631 0.4902 0.4902 0.4760 0.5791 0.8210
0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.82522239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18851059
PAW double counting = 3782.86334560 -3772.41699443
entropy T*S EENTRO = -0.02750891
eigenvalues EBANDS = -534.54474433
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47431638 eV
energy without entropy = -97.44680747 energy(sigma->0) = -97.46514674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2389272E-04 (-0.1841400E-06)
number of electron 44.9999929 magnetization
augmentation part 1.7003479 magnetization
Broyden mixing:
rms(total) = 0.18551E-03 rms(broyden)= 0.18462E-03
rms(prec ) = 0.21363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7536
8.7926 5.8117 3.5063 2.3421 2.1621 2.1621 1.5495 1.5495 1.1509 1.1509
1.2421 1.2421 0.7630 0.7630 0.9125 0.9125 0.4902 0.4902 0.4760 0.5791
0.8061 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.83495988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18875816
PAW double counting = 3782.83726349 -3772.39099383
entropy T*S EENTRO = -0.02762781
eigenvalues EBANDS = -534.53507791
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47434027 eV
energy without entropy = -97.44671246 energy(sigma->0) = -97.46513100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.9325717E-05 (-0.3932273E-07)
number of electron 44.9999929 magnetization
augmentation part 1.7003479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2384.27953079
-Hartree energ DENC = -3815.83415486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18874978
PAW double counting = 3782.85176963 -3772.40552021
entropy T*S EENTRO = -0.02760223
eigenvalues EBANDS = -534.53588922
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47434960 eV
energy without entropy = -97.44674736 energy(sigma->0) = -97.46514885
--------------------------------------------------------------------------------------------------------
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 -93.2869 2 -79.0118 3 -80.5166 4 -59.5806 5 -58.4723
6 -59.6023 7 -58.4115 8 -43.5399 9 -42.3596 10 -40.9450
11 -42.1255 12 -42.0379 13 -42.0342 14 -41.9351 15 -41.8090
16 -41.9538 17 -42.0105 18 -42.0434 19 -42.0367 20 -44.9909
E-fermi : -5.9624 XC(G=0): -0.6202 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2071 2.00000
2 -22.1855 2.00000
3 -17.7995 2.00000
4 -17.6133 2.00000
5 -16.9750 2.00000
6 -16.6539 2.00000
7 -12.4601 2.00000
8 -11.9345 2.00000
9 -10.8799 2.00000
10 -10.8747 2.00000
11 -10.3510 2.00000
12 -10.1474 2.00000
13 -9.9422 2.00000
14 -9.8440 2.00000
15 -9.7655 2.00000
16 -9.4975 2.00000
17 -8.1460 2.00000
18 -7.7358 2.00000
19 -7.1596 2.00000
20 -6.6447 2.00002
21 -6.3204 2.02962
22 -6.1446 2.02654
23 -5.9558 0.94382
24 -3.8440 -0.00000
25 -0.5928 0.00000
26 -0.1130 0.00000
27 0.0029 0.00000
28 0.2166 0.00000
29 0.3392 0.00000
30 0.4123 0.00000
31 0.4891 0.00000
32 0.5844 0.00000
33 0.6421 0.00000
34 0.7470 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
19.593 27.343 -0.011 -0.003 -0.011 -0.021 -0.005 -0.020
27.343 38.163 -0.016 -0.004 -0.015 -0.030 -0.007 -0.028
-0.011 -0.016 4.353 -0.000 0.001 8.121 -0.000 0.002
-0.003 -0.004 -0.000 4.351 0.001 -0.000 8.117 0.002
-0.011 -0.015 0.001 0.001 4.352 0.002 0.002 8.119
-0.021 -0.030 8.121 -0.000 0.002 15.158 -0.001 0.004
-0.005 -0.007 -0.000 8.117 0.002 -0.001 15.152 0.003
-0.020 -0.028 0.002 0.002 8.119 0.004 0.003 15.155
total augmentation occupancy for first ion, spin component: 1
10.481 -5.231 -0.437 1.099 0.965 0.182 -0.482 -0.436
-5.231 2.801 0.383 -0.750 -0.618 -0.141 0.313 0.272
-0.437 0.383 5.356 0.174 0.886 -1.716 -0.051 -0.395
1.099 -0.750 0.174 4.409 0.561 -0.049 -1.250 -0.234
0.965 -0.618 0.886 0.561 5.143 -0.393 -0.235 -1.561
0.182 -0.141 -1.716 -0.049 -0.393 0.573 0.017 0.165
-0.482 0.313 -0.051 -1.250 -0.235 0.017 0.374 0.097
-0.436 0.272 -0.395 -0.234 -1.561 0.165 0.097 0.502
------------------------ 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 642.75913 984.67023 756.84952 -25.40739 -275.64582 86.53602
Hartree 1139.34697 1411.86157 1264.62550 -8.54549 -197.43045 43.41068
E(xc) -172.38903 -172.05925 -172.34018 -0.06056 -0.34712 0.15061
Local -2228.28577 -2826.18320 -2468.40734 28.37912 466.35702 -125.36297
n-local -62.23061 -66.09261 -64.39248 0.05889 0.36806 1.07049
augment 7.94432 7.90744 7.81818 0.43242 0.14115 -0.04975
Kinetic 667.60988 664.58304 674.54054 -0.59675 7.33657 -6.96723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5595924 6.3727328 0.3792481 -5.7397511 0.7794111 -1.2121649
in kB -1.2673552 2.2689440 0.1350273 -2.0435776 0.2775011 -0.4315785
external PRESSURE = 0.3788720 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
-----------------------------------------------------------------------------------------------
0.514E+02 -.479E+02 0.518E+02 -.470E+02 0.517E+02 -.500E+02 -.378E+01 -.377E+01 -.165E+01 0.116E-02 0.919E-03 0.911E-03
-.141E+03 -.163E+03 -.111E+03 0.165E+03 0.179E+03 0.127E+03 -.250E+02 -.167E+02 -.160E+02 0.354E-03 0.370E-03 0.405E-03
0.150E+03 0.140E+03 0.603E+02 -.174E+03 -.150E+03 -.813E+02 0.238E+02 0.937E+01 0.208E+02 0.705E-03 0.115E-03 0.694E-03
-.123E+03 -.268E+01 -.155E+02 0.125E+03 -.884E+00 0.145E+02 0.580E+01 -.139E+01 -.431E+01 -.934E-04 0.939E-04 0.979E-04
0.119E+03 -.829E+02 -.148E+02 -.118E+03 0.826E+02 0.148E+02 -.835E+00 0.552E+00 0.149E+00 0.172E-03 0.406E-03 0.273E-03
-.404E+02 0.149E+03 -.139E+03 0.437E+02 -.152E+03 0.144E+03 -.325E+01 0.344E+01 -.502E+01 0.559E-03 0.224E-04 0.434E-03
-.222E+01 -.647E+01 0.139E+03 0.204E+01 0.662E+01 -.138E+03 0.747E-01 -.842E-01 -.132E+01 0.410E-03 0.230E-03 -.316E-03
-.318E+02 0.546E+02 -.203E+02 0.334E+02 -.647E+02 0.245E+02 -.136E+01 0.698E+01 -.217E+01 0.384E-04 -.133E-03 0.653E-04
-.315E+02 -.279E+01 0.564E+02 0.329E+02 0.294E+01 -.635E+02 -.121E+01 -.280E+00 0.599E+01 0.706E-04 0.250E-04 -.137E-03
-.276E+02 -.503E+01 -.260E-01 0.260E+02 0.483E+01 0.272E+00 -.364E+00 -.738E-01 0.247E-01 0.390E-04 -.508E-06 -.132E-04
0.712E+02 0.107E+02 0.234E+02 -.757E+02 -.132E+02 -.259E+02 0.440E+01 0.243E+01 0.237E+01 -.680E-05 0.627E-04 0.251E-04
0.329E+02 -.202E+02 -.635E+02 -.337E+02 0.206E+02 0.690E+02 0.833E+00 -.346E+00 -.547E+01 0.773E-04 0.582E-04 0.511E-04
0.146E+02 -.702E+02 0.189E+02 -.138E+02 0.752E+02 -.209E+02 -.723E+00 -.509E+01 0.199E+01 0.784E-04 0.487E-04 0.422E-04
-.115E+02 0.799E+02 0.354E+01 0.122E+02 -.854E+02 -.522E+01 -.741E+00 0.536E+01 0.167E+01 0.714E-04 -.236E-04 0.345E-04
-.594E+02 0.428E+01 -.404E+02 0.644E+02 -.198E+01 0.419E+02 -.495E+01 -.230E+01 -.149E+01 0.786E-04 0.110E-03 0.240E-04
0.362E+02 0.208E+02 -.693E+02 -.396E+02 -.209E+02 0.739E+02 0.331E+01 0.720E-01 -.450E+01 0.551E-04 0.175E-04 0.746E-04
-.571E+01 -.564E+02 0.482E+02 0.624E+01 0.615E+02 -.503E+02 -.537E+00 -.506E+01 0.209E+01 0.821E-04 0.203E-03 -.540E-04
-.502E+02 0.313E+02 0.401E+02 0.549E+02 -.342E+02 -.411E+02 -.463E+01 0.286E+01 0.995E+00 0.198E-03 -.571E-04 -.399E-04
0.465E+02 0.273E+02 0.525E+02 -.508E+02 -.300E+02 -.549E+02 0.424E+01 0.259E+01 0.234E+01 -.834E-04 -.638E-04 -.132E-03
0.655E+00 -.512E+02 -.156E+02 -.134E+02 0.674E+02 0.216E+02 0.628E+01 -.766E+01 -.190E+01 -.250E-03 0.153E-03 0.828E-04
-----------------------------------------------------------------------------------------------
-.141E+01 0.912E+01 0.532E+01 -.533E-14 -.426E-13 0.497E-13 0.140E+01 -.912E+01 -.533E+01 0.372E-02 0.256E-02 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06905 7.19628 7.12820 0.607067 0.085909 0.156944
8.31666 7.90109 7.86538 -0.081538 -0.167861 -0.208054
6.70958 5.63005 7.57815 -0.196964 -0.014212 -0.137550
11.11273 7.22781 7.42842 7.804443 -4.954240 -5.278008
5.50662 8.21416 7.46727 -0.046837 0.212063 0.077332
7.33005 4.91134 8.62877 0.083513 0.020348 0.022014
7.36055 7.07961 5.25260 -0.102958 0.063212 -0.026235
11.27506 6.29318 7.75154 0.288876 -3.087732 2.092865
11.30895 7.26309 6.37787 0.192239 -0.126146 -1.079670
13.42415 7.73033 7.35920 -1.939233 -0.272548 0.271592
4.64782 7.73150 6.99401 -0.129825 -0.112420 -0.108658
5.34421 8.27605 8.54909 0.011012 -0.000961 0.070321
5.65334 9.22404 7.06242 0.001632 -0.006630 -0.005685
7.47455 3.87219 8.30294 0.035647 -0.092318 -0.009897
8.29728 5.35623 8.91292 0.008180 -0.002635 0.013272
6.67447 4.90075 9.51338 -0.059530 0.002207 0.102531
7.46168 8.09148 4.84010 0.001308 0.026934 0.009878
8.27701 6.51219 5.06206 0.094831 -0.059850 0.008136
6.50924 6.56522 4.79058 -0.060503 -0.041611 -0.042567
10.56719 7.91371 7.63350 -6.511358 8.528490 4.071441
-----------------------------------------------------------------------------------
total drift: -0.004323 0.003522 -0.007216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -97.4743495957 eV
energy without entropy= -97.4467473639 energy(sigma->0) = -97.46514885
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.332 1.998
2 1.281 2.778 0.006 4.065
3 1.243 2.925 0.012 4.180
4 0.743 1.489 0.023 2.255
5 0.676 1.490 0.017 2.183
6 0.668 1.456 0.041 2.165
7 0.675 1.489 0.017 2.181
8 0.182 0.003 0.000 0.186
9 0.170 0.002 0.000 0.172
10 0.098 0.000 0.000 0.098
11 0.163 0.002 0.000 0.165
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.165
19 0.162 0.002 0.000 0.164
20 0.214 0.005 0.000 0.219
--------------------------------------------------
tot 8.10 12.64 0.45 21.19
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): 82.459
User time (sec): 76.286
System time (sec): 6.172
Elapsed time (sec): 87.273
Maximum memory used (kb): 1143508.
Average memory used (kb): N/A
Minor page faults: 171497
Major page faults: 0
Voluntary context switches: 8492