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 2024.08.23 00:20:58
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 0.357 0.477 0.475- 2 1.62 3 1.68 7 1.89 5 1.93
2 0.420 0.522 0.523- 1 1.62
3 0.337 0.372 0.505- 6 1.42 1 1.68
4 0.549 0.486 0.488- 8 1.06 9 1.13 20 1.13
5 0.277 0.546 0.500- 12 1.10 11 1.10 13 1.10 1 1.93
6 0.367 0.325 0.577- 14 1.10 16 1.10 15 1.11 3 1.42
7 0.368 0.469 0.350- 18 1.10 19 1.10 17 1.10 1 1.89
8 0.557 0.427 0.526- 4 1.06
9 0.555 0.484 0.414- 4 1.13
10 0.684 0.522 0.477-
11 0.234 0.514 0.469- 5 1.10
12 0.270 0.549 0.573- 5 1.10
13 0.285 0.613 0.473- 5 1.10
14 0.375 0.256 0.556- 6 1.10
15 0.416 0.355 0.596- 6 1.11
16 0.334 0.326 0.636- 6 1.10
17 0.374 0.537 0.322- 7 1.10
18 0.414 0.431 0.337- 7 1.10
19 0.325 0.436 0.319- 7 1.10
20 0.524 0.546 0.519- 4 1.13
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)
0.356731360 0.476615360 0.474799560
0.420342370 0.522438500 0.523363300
0.337088500 0.372143500 0.504965750
0.548979830 0.486238560 0.488339900
0.277439440 0.545546770 0.500139740
0.367484010 0.325333200 0.576806650
0.368042450 0.469405180 0.349885220
0.556913390 0.427266630 0.526062460
0.554708710 0.484441110 0.413538130
0.684031270 0.521658420 0.476652440
0.233774470 0.513556380 0.468873250
0.270035810 0.549342760 0.572724120
0.284535520 0.613138840 0.473059040
0.375290350 0.255520050 0.556388340
0.415846250 0.355175440 0.596400560
0.334124830 0.325627580 0.635506350
0.373881350 0.536924630 0.322473850
0.413549680 0.430702150 0.336704400
0.325056460 0.435916070 0.318888370
0.523652330 0.546130380 0.518901460
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)
0.35673136 0.47661536 0.47479956
0.42034237 0.52243850 0.52336330
0.33708850 0.37214350 0.50496575
0.54897983 0.48623856 0.48833990
0.27743944 0.54554677 0.50013974
0.36748401 0.32533320 0.57680665
0.36804245 0.46940518 0.34988522
0.55691339 0.42726663 0.52606246
0.55470871 0.48444111 0.41353813
0.68403127 0.52165842 0.47665244
0.23377447 0.51355638 0.46887325
0.27003581 0.54934276 0.57272412
0.28453552 0.61313884 0.47305904
0.37529035 0.25552005 0.55638834
0.41584625 0.35517544 0.59640056
0.33412483 0.32562758 0.63550635
0.37388135 0.53692463 0.32247385
0.41354968 0.43070215 0.33670440
0.32505646 0.43591607 0.31888837
0.52365233 0.54613038 0.51890146
position of ions in cartesian coordinates (Angst):
7.13462720 7.14923040 7.12199340
8.40684740 7.83657750 7.85044950
6.74177000 5.58215250 7.57448625
10.97959660 7.29357840 7.32509850
5.54878880 8.18320155 7.50209610
7.34968020 4.87999800 8.65209975
7.36084900 7.04107770 5.24827830
11.13826780 6.40899945 7.89093690
11.09417420 7.26661665 6.20307195
13.68062540 7.82487630 7.14978660
4.67548940 7.70334570 7.03309875
5.40071620 8.24014140 8.59086180
5.69071040 9.19708260 7.09588560
7.50580700 3.83280075 8.34582510
8.31692500 5.32763160 8.94600840
6.68249660 4.88441370 9.53259525
7.47762700 8.05386945 4.83710775
8.27099360 6.46053225 5.05056600
6.50112920 6.53874105 4.78332555
10.47304660 8.19195570 7.78352190
--------------------------------------------------------------------------------------------------------
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 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. 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 2262 (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) : 0.3647245E+03 (-0.9193570E+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 = 2373.36210972
-Hartree energ DENC = -3616.81481434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.48130542
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01984977
eigenvalues EBANDS = -249.89593799
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.72448582 eV
energy without entropy = 364.74433559 energy(sigma->0) = 364.73110241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2857424E+03 (-0.2710804E+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 = 2373.36210972
-Hartree energ DENC = -3616.81481434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.48130542
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02590371
eigenvalues EBANDS = -535.63227742
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.98209246 eV
energy without entropy = 79.00799617 energy(sigma->0) = 78.99072703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1663176E+03 (-0.1649915E+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 = 2373.36210972
-Hartree energ DENC = -3616.81481434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.48130542
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -701.91938596
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.33553134 eV
energy without entropy = -87.27911238 energy(sigma->0) = -87.31672502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2415110E+02 (-0.2409830E+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 = 2373.36210972
-Hartree energ DENC = -3616.81481434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.48130542
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -726.07048738
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.48663276 eV
energy without entropy = -111.43021380 energy(sigma->0) = -111.46782644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6016118E+00 (-0.6004324E+00)
number of electron 45.0000040 magnetization
augmentation part 2.1268640 magnetization
Broyden mixing:
rms(total) = 0.20290E+01 rms(broyden)= 0.20278E+01
rms(prec ) = 0.22583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3616.81481434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.48130542
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -726.67209919
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.08824456 eV
energy without entropy = -112.03182560 energy(sigma->0) = -112.06943824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1069931E+02 (-0.6999042E+01)
number of electron 45.0000035 magnetization
augmentation part 1.5512210 magnetization
Broyden mixing:
rms(total) = 0.13678E+01 rms(broyden)= 0.13661E+01
rms(prec ) = 0.14996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3732.96231551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.40233126
PAW double counting = 2071.24175970 -2060.79903925
entropy T*S EENTRO = -0.05760603
eigenvalues EBANDS = -604.58494592
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38893933 eV
energy without entropy = -101.33133330 energy(sigma->0) = -101.36973732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1496791E+01 (-0.3375325E+01)
number of electron 45.0000032 magnetization
augmentation part 1.8096717 magnetization
Broyden mixing:
rms(total) = 0.80848E+00 rms(broyden)= 0.80697E+00
rms(prec ) = 0.90838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
1.4823 0.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3732.77327614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.14286483
PAW double counting = 2489.64149299 -2479.02819916
entropy T*S EENTRO = -0.05457703
eigenvalues EBANDS = -604.19133055
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89214863 eV
energy without entropy = -99.83757160 energy(sigma->0) = -99.87395629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1085076E+01 (-0.1175572E+01)
number of electron 45.0000033 magnetization
augmentation part 1.6194217 magnetization
Broyden mixing:
rms(total) = 0.48757E+00 rms(broyden)= 0.48661E+00
rms(prec ) = 0.55289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
1.2479 1.2479 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3774.63452563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.39016595
PAW double counting = 3150.38936774 -3139.95834328
entropy T*S EENTRO = -0.05601117
eigenvalues EBANDS = -563.30860222
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80707216 eV
energy without entropy = -98.75106100 energy(sigma->0) = -98.78840177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2527767E+00 (-0.5972236E+00)
number of electron 45.0000034 magnetization
augmentation part 1.6733809 magnetization
Broyden mixing:
rms(total) = 0.34336E+00 rms(broyden)= 0.34293E+00
rms(prec ) = 0.38264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
1.8203 1.0575 0.4896 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3772.21272056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.55001759
PAW double counting = 3259.52761569 -3248.99632446
entropy T*S EENTRO = -0.05109677
eigenvalues EBANDS = -565.74266341
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.55429549 eV
energy without entropy = -98.50319872 energy(sigma->0) = -98.53726323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2290053E+00 (-0.1183117E+00)
number of electron 45.0000034 magnetization
augmentation part 1.6631890 magnetization
Broyden mixing:
rms(total) = 0.17764E+00 rms(broyden)= 0.17739E+00
rms(prec ) = 0.20175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
2.1234 1.2687 0.4367 0.6287 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3785.82935579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.22636994
PAW double counting = 3486.84977791 -3476.32164983
entropy T*S EENTRO = -0.03217500
eigenvalues EBANDS = -552.58913389
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.32529023 eV
energy without entropy = -98.29311523 energy(sigma->0) = -98.31456523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3944077E-01 (-0.7242714E-01)
number of electron 45.0000033 magnetization
augmentation part 1.6806675 magnetization
Broyden mixing:
rms(total) = 0.12725E+00 rms(broyden)= 0.12701E+00
rms(prec ) = 0.16321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
2.1931 1.3227 0.7258 0.7258 0.5724 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3791.57485967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.57703994
PAW double counting = 3574.00746223 -3563.46766086
entropy T*S EENTRO = -0.03622417
eigenvalues EBANDS = -547.16248336
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.28584946 eV
energy without entropy = -98.24962529 energy(sigma->0) = -98.27377474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2620578E-01 (-0.3346092E-01)
number of electron 45.0000034 magnetization
augmentation part 1.6573278 magnetization
Broyden mixing:
rms(total) = 0.60051E-01 rms(broyden)= 0.59678E-01
rms(prec ) = 0.77562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0154
2.1655 1.4943 1.0716 0.7041 0.7041 0.5812 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3796.43218050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.70420406
PAW double counting = 3591.76414588 -3581.21557854
entropy T*S EENTRO = -0.02707951
eigenvalues EBANDS = -542.42403151
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25964369 eV
energy without entropy = -98.23256418 energy(sigma->0) = -98.25061718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2982962E-02 (-0.1583266E-01)
number of electron 45.0000033 magnetization
augmentation part 1.6798881 magnetization
Broyden mixing:
rms(total) = 0.71179E-01 rms(broyden)= 0.70962E-01
rms(prec ) = 0.92517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.2065 2.2065 1.0302 1.0302 0.6383 0.6383 0.5292 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3798.89129576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.75833952
PAW double counting = 3581.03486084 -3570.46714737
entropy T*S EENTRO = -0.02980901
eigenvalues EBANDS = -540.03248538
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25666072 eV
energy without entropy = -98.22685172 energy(sigma->0) = -98.24672439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.7735373E-02 (-0.3145335E-02)
number of electron 45.0000034 magnetization
augmentation part 1.6718668 magnetization
Broyden mixing:
rms(total) = 0.33062E-01 rms(broyden)= 0.32989E-01
rms(prec ) = 0.43771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.4958 2.4958 1.0915 0.8421 0.8421 0.6695 0.6695 0.5463 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3802.83512813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.84588745
PAW double counting = 3576.28350949 -3565.70774571
entropy T*S EENTRO = -0.02668577
eigenvalues EBANDS = -536.17963911
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.24892535 eV
energy without entropy = -98.22223958 energy(sigma->0) = -98.24003010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1420356E-02 (-0.2945856E-02)
number of electron 45.0000034 magnetization
augmentation part 1.6626750 magnetization
Broyden mixing:
rms(total) = 0.20305E-01 rms(broyden)= 0.20097E-01
rms(prec ) = 0.28034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.9380 2.3941 1.2476 1.2476 0.8429 0.8429 0.6661 0.6661 0.5521 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3806.28917878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.91327500
PAW double counting = 3568.36678772 -3557.79026427
entropy T*S EENTRO = -0.02315905
eigenvalues EBANDS = -532.79868277
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25034571 eV
energy without entropy = -98.22718666 energy(sigma->0) = -98.24262603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3693698E-02 (-0.9733395E-03)
number of electron 45.0000034 magnetization
augmentation part 1.6661509 magnetization
Broyden mixing:
rms(total) = 0.97262E-02 rms(broyden)= 0.96933E-02
rms(prec ) = 0.15285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
3.7548 2.3163 1.4320 1.4320 0.8694 0.8694 0.6593 0.6593 0.3795 0.6144
0.5727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3807.97697680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.93587958
PAW double counting = 3565.68524192 -3555.10517818
entropy T*S EENTRO = -0.02276230
eigenvalues EBANDS = -531.14112005
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25403941 eV
energy without entropy = -98.23127710 energy(sigma->0) = -98.24645197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4249713E-02 (-0.3285154E-03)
number of electron 45.0000034 magnetization
augmentation part 1.6639051 magnetization
Broyden mixing:
rms(total) = 0.68076E-02 rms(broyden)= 0.67569E-02
rms(prec ) = 0.98695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
4.6300 2.6158 2.1546 1.1951 1.1951 0.9613 0.7813 0.7813 0.6604 0.6604
0.3795 0.5620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3810.07093078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.96291507
PAW double counting = 3563.86136554 -3553.28045859
entropy T*S EENTRO = -0.02150490
eigenvalues EBANDS = -529.08055188
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.25828912 eV
energy without entropy = -98.23678422 energy(sigma->0) = -98.25112082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7248923E-02 (-0.1669389E-03)
number of electron 45.0000034 magnetization
augmentation part 1.6626229 magnetization
Broyden mixing:
rms(total) = 0.11536E-01 rms(broyden)= 0.11522E-01
rms(prec ) = 0.14831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
5.1906 2.6810 2.1849 1.2631 1.1583 1.1583 0.8295 0.8295 0.6580 0.6580
0.3795 0.7242 0.5611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.34433775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.96665873
PAW double counting = 3563.24059134 -3552.66162984
entropy T*S EENTRO = -0.02135792
eigenvalues EBANDS = -527.81633904
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.26553804 eV
energy without entropy = -98.24418012 energy(sigma->0) = -98.25841874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3347388E-02 (-0.2094679E-03)
number of electron 45.0000034 magnetization
augmentation part 1.6649854 magnetization
Broyden mixing:
rms(total) = 0.31525E-02 rms(broyden)= 0.30574E-02
rms(prec ) = 0.40291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
5.9765 2.8788 2.2783 1.8489 1.1427 1.1427 1.1417 0.8117 0.8117 0.6581
0.6581 0.3795 0.6883 0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.44468385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95863393
PAW double counting = 3563.47728900 -3552.89742328
entropy T*S EENTRO = -0.02161411
eigenvalues EBANDS = -527.71196355
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.26888543 eV
energy without entropy = -98.24727132 energy(sigma->0) = -98.26168073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3074927E-02 (-0.4338548E-04)
number of electron 45.0000034 magnetization
augmentation part 1.6656652 magnetization
Broyden mixing:
rms(total) = 0.59940E-02 rms(broyden)= 0.59842E-02
rms(prec ) = 0.73490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
6.6549 3.3533 2.1891 2.1891 1.2047 1.2047 1.0538 1.0538 0.8293 0.8293
0.6596 0.6596 0.3795 0.7073 0.5617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.60998917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95447669
PAW double counting = 3564.37223579 -3553.79178850
entropy T*S EENTRO = -0.02173954
eigenvalues EBANDS = -527.54603206
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27196036 eV
energy without entropy = -98.25022082 energy(sigma->0) = -98.26471385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1650029E-02 (-0.3694370E-04)
number of electron 45.0000034 magnetization
augmentation part 1.6647471 magnetization
Broyden mixing:
rms(total) = 0.20453E-02 rms(broyden)= 0.20232E-02
rms(prec ) = 0.24953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
7.6571 3.8275 2.3607 2.1445 1.4710 1.3159 1.1101 1.1101 0.8679 0.8679
0.3795 0.6591 0.6591 0.8705 0.7395 0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.69660066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95194115
PAW double counting = 3564.60489686 -3554.02459365
entropy T*S EENTRO = -0.02169667
eigenvalues EBANDS = -527.45843385
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27361039 eV
energy without entropy = -98.25191372 energy(sigma->0) = -98.26637816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8638680E-03 (-0.1485452E-04)
number of electron 45.0000034 magnetization
augmentation part 1.6643706 magnetization
Broyden mixing:
rms(total) = 0.13675E-02 rms(broyden)= 0.13586E-02
rms(prec ) = 0.17926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
7.8141 4.5124 2.4414 2.4414 1.7255 1.2649 1.2649 1.0768 1.0768 0.3795
0.6590 0.6590 0.8580 0.8580 0.5615 0.8623 0.7350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.76165075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95151018
PAW double counting = 3564.78564879 -3554.20536271
entropy T*S EENTRO = -0.02162837
eigenvalues EBANDS = -527.39386783
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27447425 eV
energy without entropy = -98.25284588 energy(sigma->0) = -98.26726480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.4352619E-03 (-0.4091170E-05)
number of electron 45.0000034 magnetization
augmentation part 1.6644752 magnetization
Broyden mixing:
rms(total) = 0.90629E-03 rms(broyden)= 0.90351E-03
rms(prec ) = 0.11325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
8.3473 4.6909 2.7249 2.4707 1.7942 1.3882 1.0918 1.0918 1.1263 1.1263
0.3795 0.6591 0.6591 0.5615 0.8492 0.8492 0.9003 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.73874700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95047743
PAW double counting = 3564.60567957 -3554.02551215
entropy T*S EENTRO = -0.02166777
eigenvalues EBANDS = -527.41601603
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27490952 eV
energy without entropy = -98.25324175 energy(sigma->0) = -98.26768693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1490652E-03 (-0.2289364E-05)
number of electron 45.0000034 magnetization
augmentation part 1.6646277 magnetization
Broyden mixing:
rms(total) = 0.39865E-03 rms(broyden)= 0.39487E-03
rms(prec ) = 0.52160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
8.5555 5.1096 3.0417 2.4456 2.2406 1.6701 1.2214 1.2214 1.0586 1.0586
0.3795 0.6591 0.6591 0.8551 0.8551 0.9131 0.9131 0.5615 0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.72910380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95008308
PAW double counting = 3564.47794979 -3553.89766304
entropy T*S EENTRO = -0.02171192
eigenvalues EBANDS = -527.42548912
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27505858 eV
energy without entropy = -98.25334666 energy(sigma->0) = -98.26782127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.9691137E-04 (-0.8037730E-06)
number of electron 45.0000034 magnetization
augmentation part 1.6646088 magnetization
Broyden mixing:
rms(total) = 0.27073E-03 rms(broyden)= 0.26975E-03
rms(prec ) = 0.32224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
8.6559 5.3827 3.2318 2.4759 2.2260 1.5715 1.0860 1.0860 1.2364 1.1476
1.1476 0.3795 0.6591 0.6591 0.5615 0.8492 0.8492 0.7270 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.72775267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.94992421
PAW double counting = 3564.48937401 -3553.90903752
entropy T*S EENTRO = -0.02168983
eigenvalues EBANDS = -527.42685012
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27515549 eV
energy without entropy = -98.25346566 energy(sigma->0) = -98.26792555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2119194E-04 (-0.1365775E-06)
number of electron 45.0000034 magnetization
augmentation part 1.6645783 magnetization
Broyden mixing:
rms(total) = 0.12968E-03 rms(broyden)= 0.12920E-03
rms(prec ) = 0.17387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
8.6839 5.5838 3.2958 2.3459 2.1455 1.6792 1.5682 1.2028 1.2028 1.0850
1.0850 0.3795 0.6591 0.6591 0.5615 1.0531 1.0531 0.8519 0.8519 0.9571
0.7268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.73180799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95002750
PAW double counting = 3564.48509071 -3553.90480816
entropy T*S EENTRO = -0.02168149
eigenvalues EBANDS = -527.42287368
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27517669 eV
energy without entropy = -98.25349519 energy(sigma->0) = -98.26794952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.2533801E-04 (-0.7082692E-07)
number of electron 45.0000034 magnetization
augmentation part 1.6645840 magnetization
Broyden mixing:
rms(total) = 0.90030E-04 rms(broyden)= 0.89391E-04
rms(prec ) = 0.11344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
8.8672 6.1146 4.0928 2.8485 2.3501 2.1600 1.3910 1.3910 1.1377 1.1377
1.1214 1.1214 0.3795 0.6591 0.6591 0.5615 0.8522 0.8522 0.7265 0.9367
0.9367 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.73401538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.95003691
PAW double counting = 3564.50945813 -3553.92919689
entropy T*S EENTRO = -0.02168524
eigenvalues EBANDS = -527.42067598
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27520202 eV
energy without entropy = -98.25351678 energy(sigma->0) = -98.26797361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1418949E-04 (-0.3343922E-07)
number of electron 45.0000034 magnetization
augmentation part 1.6645888 magnetization
Broyden mixing:
rms(total) = 0.32786E-04 rms(broyden)= 0.32665E-04
rms(prec ) = 0.43630E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
8.9122 6.3427 4.3004 2.8615 2.4160 1.9995 1.4816 1.2117 1.2117 1.2963
1.2963 1.1065 1.1065 0.3795 0.6591 0.6591 0.5615 0.8526 0.8526 0.7267
0.9598 0.9598 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.73350869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.94994617
PAW double counting = 3564.50915791 -3553.92888772
entropy T*S EENTRO = -0.02168259
eigenvalues EBANDS = -527.42111772
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27521621 eV
energy without entropy = -98.25353362 energy(sigma->0) = -98.26798868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3508742E-05 (-0.1059036E-07)
number of electron 45.0000034 magnetization
augmentation part 1.6645888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2373.36210972
-Hartree energ DENC = -3811.73367374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.94996563
PAW double counting = 3564.50838840 -3553.92812023
entropy T*S EENTRO = -0.02168252
eigenvalues EBANDS = -527.42097368
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.27521972 eV
energy without entropy = -98.25353720 energy(sigma->0) = -98.26799221
--------------------------------------------------------------------------------------------------------
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 -93.2147 2 -79.0141 3 -80.3320 4 -60.3986 5 -58.3411
6 -59.5148 7 -58.2009 8 -43.2822 9 -42.6586 10 -41.1717
11 -41.9008 12 -41.8390 13 -41.8447 14 -41.8152 15 -41.7174
16 -41.8144 17 -41.8540 18 -41.8991 19 -41.8459 20 -42.2340
E-fermi : -5.8320 XC(G=0): -0.6292 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9857 2.00000
2 -22.1596 2.00000
3 -17.4172 2.00000
4 -17.2551 2.00000
5 -16.7676 2.00000
6 -16.5015 2.00000
7 -12.2979 2.00000
8 -10.9983 2.00000
9 -10.7276 2.00000
10 -10.7157 2.00000
11 -10.6472 2.00000
12 -10.1345 2.00000
13 -9.9253 2.00000
14 -9.6677 2.00000
15 -9.5955 2.00000
16 -9.3304 2.00000
17 -7.9708 2.00000
18 -7.6440 2.00000
19 -7.1353 2.00000
20 -6.6070 2.00000
21 -6.2133 2.02136
22 -6.0890 2.06988
23 -5.8212 0.90876
24 -4.4191 -0.00000
25 -0.6228 -0.00000
26 -0.1533 0.00000
27 -0.0369 0.00000
28 0.2211 0.00000
29 0.3117 0.00000
30 0.3873 0.00000
31 0.4834 0.00000
32 0.5368 0.00000
33 0.6251 0.00000
34 0.7248 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 27.324 -0.010 0.000 -0.008 -0.018 0.000 -0.015
27.324 38.136 -0.013 0.000 -0.011 -0.025 0.000 -0.021
-0.010 -0.013 4.350 -0.000 0.001 8.114 -0.000 0.002
0.000 0.000 -0.000 4.347 0.001 -0.000 8.110 0.002
-0.008 -0.011 0.001 0.001 4.348 0.002 0.002 8.112
-0.018 -0.025 8.114 -0.000 0.002 15.146 -0.001 0.004
0.000 0.000 -0.000 8.110 0.002 -0.001 15.138 0.003
-0.015 -0.021 0.002 0.002 8.112 0.004 0.003 15.142
total augmentation occupancy for first ion, spin component: 1
10.135 -5.026 -0.486 0.968 1.001 0.201 -0.428 -0.443
-5.026 2.684 0.401 -0.684 -0.639 -0.148 0.284 0.275
-0.486 0.401 5.114 0.150 0.937 -1.625 -0.041 -0.410
0.968 -0.684 0.150 4.395 0.555 -0.040 -1.238 -0.232
1.001 -0.639 0.937 0.555 4.969 -0.408 -0.233 -1.509
0.201 -0.148 -1.625 -0.040 -0.408 0.539 0.013 0.169
-0.428 0.284 -0.041 -1.238 -0.233 0.013 0.368 0.096
-0.443 0.275 -0.410 -0.232 -1.509 0.169 0.096 0.486
------------------------ 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 626.48270 957.34416 789.53464 17.62466 -274.64077 83.27014
Hartree 1123.47283 1406.62255 1281.64215 14.60561 -196.87972 35.10792
E(xc) -171.05969 -170.71371 -170.88329 -0.06045 -0.29898 0.14324
Local -2196.12315 -2801.45891 -2516.16753 -31.58232 463.34309 -111.86231
n-local -59.10445 -63.87634 -61.67988 -0.04368 0.13414 0.83479
augment 7.88097 8.10798 7.91172 0.30573 0.20699 -0.13154
Kinetic 658.19040 659.14199 664.17569 -0.62695 7.24832 -6.43032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5748815 -3.1467758 -3.7809941 0.2226150 -0.8869293 0.9319317
in kB -3.0529957 -1.1203762 -1.3461829 0.0792597 -0.3157818 0.3318044
external PRESSURE = -1.8398516 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
-----------------------------------------------------------------------------------------------
0.509E+02 -.493E+02 0.489E+02 -.471E+02 0.524E+02 -.482E+02 -.373E+01 -.300E+01 -.480E+00 0.125E-03 0.761E-04 0.970E-04
-.134E+03 -.155E+03 -.109E+03 0.156E+03 0.172E+03 0.125E+03 -.227E+02 -.169E+02 -.165E+02 0.369E-03 0.428E-04 0.111E-03
0.150E+03 0.142E+03 0.622E+02 -.174E+03 -.152E+03 -.836E+02 0.240E+02 0.963E+01 0.215E+02 0.119E-03 -.277E-03 0.222E-03
-.123E+03 -.911E+01 0.468E+01 0.122E+03 0.118E+02 -.453E+01 0.861E+00 -.627E+00 -.151E+01 0.297E-03 -.893E-05 -.186E-04
0.116E+03 -.819E+02 -.170E+02 -.115E+03 0.813E+02 0.168E+02 -.852E+00 0.695E+00 0.176E+00 -.959E-04 0.152E-03 0.515E-04
-.375E+02 0.146E+03 -.140E+03 0.405E+02 -.150E+03 0.145E+03 -.298E+01 0.329E+01 -.497E+01 0.133E-03 -.490E-04 0.815E-04
0.268E+01 -.639E+01 0.141E+03 -.315E+01 0.654E+01 -.139E+03 0.414E+00 -.104E+00 -.177E+01 0.104E-03 0.230E-04 -.280E-03
-.331E+02 0.455E+02 -.296E+02 0.342E+02 -.517E+02 0.336E+02 -.966E+00 0.533E+01 -.346E+01 0.578E-04 0.184E-04 -.142E-04
-.287E+02 -.920E-01 0.542E+02 0.292E+02 -.243E-01 -.583E+02 -.593E+00 0.523E-01 0.535E+01 0.654E-04 -.279E-06 0.205E-04
-.219E+02 -.369E+01 0.875E+00 0.211E+02 0.356E+01 -.762E+00 -.184E+00 -.427E-01 0.102E-01 -.377E-04 -.166E-04 0.131E-05
0.709E+02 0.101E+02 0.223E+02 -.751E+02 -.125E+02 -.246E+02 0.434E+01 0.234E+01 0.228E+01 -.245E-04 0.124E-04 -.748E-05
0.316E+02 -.199E+02 -.635E+02 -.323E+02 0.202E+02 0.688E+02 0.742E+00 -.307E+00 -.541E+01 -.496E-05 0.256E-04 0.445E-04
0.146E+02 -.697E+02 0.184E+02 -.139E+02 0.746E+02 -.203E+02 -.693E+00 -.503E+01 0.197E+01 0.408E-05 0.468E-04 -.731E-05
-.118E+02 0.797E+02 0.208E+01 0.126E+02 -.850E+02 -.361E+01 -.791E+00 0.532E+01 0.155E+01 0.230E-04 -.100E-04 0.520E-05
-.587E+02 0.430E+01 -.413E+02 0.634E+02 -.204E+01 0.428E+02 -.487E+01 -.228E+01 -.152E+01 0.414E-04 0.291E-05 0.137E-04
0.369E+02 0.198E+02 -.689E+02 -.402E+02 -.197E+02 0.733E+02 0.333E+01 -.768E-02 -.442E+01 0.113E-04 -.502E-05 0.261E-04
-.561E+01 -.564E+02 0.482E+02 0.619E+01 0.614E+02 -.502E+02 -.600E+00 -.501E+01 0.206E+01 0.244E-04 0.690E-04 -.515E-04
-.490E+02 0.322E+02 0.409E+02 0.535E+02 -.351E+02 -.420E+02 -.451E+01 0.289E+01 0.101E+01 0.815E-04 -.373E-04 -.412E-04
0.474E+02 0.265E+02 0.521E+02 -.517E+02 -.290E+02 -.545E+02 0.425E+01 0.251E+01 0.233E+01 -.282E-04 -.253E-04 -.570E-04
-.152E+02 -.491E+02 -.224E+02 0.133E+02 0.525E+02 0.242E+02 0.271E+01 -.428E+01 -.219E+01 0.623E-04 -.109E-04 -.356E-05
-----------------------------------------------------------------------------------------------
0.276E+01 0.551E+01 0.398E+01 -.124E-13 -.213E-13 -.103E-12 -.276E+01 -.550E+01 -.400E+01 0.133E-02 0.293E-04 0.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.13463 7.14923 7.12199 0.121391 0.131415 0.152748
8.40685 7.83658 7.85045 0.058651 -0.289792 -0.204336
6.74177 5.58215 7.57449 0.072943 0.051664 0.038105
10.97960 7.29358 7.32510 -0.389552 2.081081 -1.355962
5.54879 8.18320 7.50210 0.214602 0.055240 0.028996
7.34968 4.88000 8.65210 0.052091 0.019207 0.011919
7.36085 7.04108 5.24828 -0.049893 0.041041 -0.027834
11.13827 6.40900 7.89094 0.189817 -0.800154 0.535038
11.09417 7.26662 6.20307 -0.159121 -0.064619 1.179503
13.68063 7.82488 7.14979 -1.064255 -0.173657 0.124646
4.67549 7.70335 7.03310 0.127707 -0.034561 0.007145
5.40072 8.24014 8.59086 0.028622 -0.005092 -0.077535
5.69071 9.19708 7.09589 -0.016155 -0.090701 0.050317
7.50581 3.83280 8.34583 -0.006617 0.014621 0.014617
8.31693 5.32763 8.94601 -0.091576 -0.017592 -0.038861
6.68250 4.88441 9.53260 -0.006371 -0.004198 -0.011941
7.47763 8.05387 4.83711 -0.011120 -0.031149 -0.008481
8.27099 6.46053 5.05057 0.038949 -0.033992 -0.059173
6.50113 6.53874 4.78333 0.010321 0.008935 -0.007156
10.47305 8.19196 7.78352 0.879565 -0.857698 -0.351758
-----------------------------------------------------------------------------------
total drift: -0.001516 0.012383 -0.015347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -98.2752197216 eV
energy without entropy= -98.2535371983 energy(sigma->0) = -98.26799221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.677 0.969 0.323 1.970
2 1.279 2.779 0.006 4.064
3 1.244 2.917 0.012 4.173
4 0.715 1.307 0.015 2.037
5 0.674 1.474 0.017 2.165
6 0.667 1.448 0.040 2.155
7 0.674 1.492 0.017 2.183
8 0.168 0.003 0.000 0.171
9 0.154 0.002 0.000 0.156
10 0.098 0.000 0.000 0.098
11 0.161 0.002 0.000 0.163
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.149 0.002 0.000 0.151
--------------------------------------------------
tot 7.96 12.41 0.43 20.81
total amount of memory used by VASP MPI-rank0 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. 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): 59.779
User time (sec): 55.584
System time (sec): 4.195
Elapsed time (sec): 61.049
Maximum memory used (kb): 1148592.
Average memory used (kb): N/A
Minor page faults: 173437
Major page faults: 0
Voluntary context switches: 6776