iterations/neb0_image04_iter253_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 08:18:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.262 0.492- 6 1.64 5 1.64
2 0.556 0.505 0.428- 6 1.63 8 1.65
3 0.284 0.347 0.675- 5 1.63 7 1.64
4 0.237 0.579 0.552- 18 0.97 7 1.66
5 0.325 0.230 0.569- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.598 0.349 0.448- 11 1.50 12 1.51 2 1.63 1 1.64
7 0.241 0.503 0.700- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.582 0.666 0.400- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.344 0.105 0.647- 5 1.48
10 0.218 0.214 0.466- 5 1.49
11 0.648 0.291 0.318- 6 1.50
12 0.702 0.340 0.557- 6 1.51
13 0.107 0.509 0.763- 7 1.49
14 0.343 0.562 0.791- 7 1.49
15 0.458 0.739 0.438- 8 1.48
16 0.615 0.689 0.256- 8 1.49
17 0.696 0.717 0.483- 8 1.50
18 0.191 0.664 0.548- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466284430 0.262315000 0.492105300
0.556138070 0.505461900 0.427871410
0.283779230 0.347011690 0.674589040
0.237354660 0.579268380 0.552206980
0.325092860 0.229781440 0.568584930
0.598173950 0.348694220 0.447587190
0.241283910 0.503276820 0.700243670
0.581754160 0.666378770 0.400409970
0.343811540 0.105172240 0.646950550
0.217828180 0.214201730 0.465989250
0.647948260 0.291458900 0.317858400
0.701539540 0.339549910 0.556631030
0.106913410 0.508581340 0.763327350
0.343180600 0.562378040 0.791024690
0.457847740 0.738962610 0.438060460
0.614711400 0.689099770 0.256438630
0.695713180 0.716593880 0.483204730
0.190730840 0.664331160 0.547974670
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46628443 0.26231500 0.49210530
0.55613807 0.50546190 0.42787141
0.28377923 0.34701169 0.67458904
0.23735466 0.57926838 0.55220698
0.32509286 0.22978144 0.56858493
0.59817395 0.34869422 0.44758719
0.24128391 0.50327682 0.70024367
0.58175416 0.66637877 0.40040997
0.34381154 0.10517224 0.64695055
0.21782818 0.21420173 0.46598925
0.64794826 0.29145890 0.31785840
0.70153954 0.33954991 0.55663103
0.10691341 0.50858134 0.76332735
0.34318060 0.56237804 0.79102469
0.45784774 0.73896261 0.43806046
0.61471140 0.68909977 0.25643863
0.69571318 0.71659388 0.48320473
0.19073084 0.66433116 0.54797467
position of ions in cartesian coordinates (Angst):
4.66284430 2.62315000 4.92105300
5.56138070 5.05461900 4.27871410
2.83779230 3.47011690 6.74589040
2.37354660 5.79268380 5.52206980
3.25092860 2.29781440 5.68584930
5.98173950 3.48694220 4.47587190
2.41283910 5.03276820 7.00243670
5.81754160 6.66378770 4.00409970
3.43811540 1.05172240 6.46950550
2.17828180 2.14201730 4.65989250
6.47948260 2.91458900 3.17858400
7.01539540 3.39549910 5.56631030
1.06913410 5.08581340 7.63327350
3.43180600 5.62378040 7.91024690
4.57847740 7.38962610 4.38060460
6.14711400 6.89099770 2.56438630
6.95713180 7.16593880 4.83204730
1.90730840 6.64331160 5.47974670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661979E+03 (-0.1429448E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2668.37013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75037418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01023713
eigenvalues EBANDS = -271.44222770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.19790879 eV
energy without entropy = 366.18767165 energy(sigma->0) = 366.19449641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3652783E+03 (-0.3540482E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2668.37013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75037418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00482086
eigenvalues EBANDS = -636.71508365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.91963656 eV
energy without entropy = 0.91481570 energy(sigma->0) = 0.91802961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9681812E+02 (-0.9652438E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2668.37013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75037418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02131755
eigenvalues EBANDS = -733.54969969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.89848279 eV
energy without entropy = -95.91980034 energy(sigma->0) = -95.90558864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4376059E+01 (-0.4367005E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2668.37013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75037418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02601171
eigenvalues EBANDS = -737.93045302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27454195 eV
energy without entropy = -100.30055366 energy(sigma->0) = -100.28321252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8761336E-01 (-0.8758507E-01)
number of electron 49.9999919 magnetization
augmentation part 2.6819586 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2668.37013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75037418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02577202
eigenvalues EBANDS = -738.01782668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36215531 eV
energy without entropy = -100.38792733 energy(sigma->0) = -100.37074598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8692018E+01 (-0.3122230E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1167542 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2772.46245413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51474026
PAW double counting = 3105.07812274 -3043.50239132
entropy T*S EENTRO = 0.02603053
eigenvalues EBANDS = -630.48418228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67013703 eV
energy without entropy = -91.69616756 energy(sigma->0) = -91.67881388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8430369E+00 (-0.1818308E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0328611 magnetization
Broyden mixing:
rms(total) = 0.48442E+00 rms(broyden)= 0.48432E+00
rms(prec ) = 0.59603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1227 1.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2798.86305399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60351411
PAW double counting = 4715.44755265 -4653.98594034
entropy T*S EENTRO = 0.02581380
eigenvalues EBANDS = -605.21498358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82710018 eV
energy without entropy = -90.85291399 energy(sigma->0) = -90.83570478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4105055E+00 (-0.5476956E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0523487 magnetization
Broyden mixing:
rms(total) = 0.17774E+00 rms(broyden)= 0.17770E+00
rms(prec ) = 0.24545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.1134 1.0673 1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2814.67199427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87273192
PAW double counting = 5425.74087452 -5364.28878206
entropy T*S EENTRO = 0.02487720
eigenvalues EBANDS = -590.25429920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41659472 eV
energy without entropy = -90.44147192 energy(sigma->0) = -90.42488712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9163910E-01 (-0.1520209E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0610791 magnetization
Broyden mixing:
rms(total) = 0.57311E-01 rms(broyden)= 0.57227E-01
rms(prec ) = 0.10942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.2645 1.1246 1.1246 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2829.18589004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80269530
PAW double counting = 5735.24446244 -5673.84049479
entropy T*S EENTRO = 0.02634675
eigenvalues EBANDS = -576.53207244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32495562 eV
energy without entropy = -90.35130237 energy(sigma->0) = -90.33373787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1461730E-01 (-0.3744712E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0528570 magnetization
Broyden mixing:
rms(total) = 0.34947E-01 rms(broyden)= 0.34934E-01
rms(prec ) = 0.71256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
2.1844 1.7566 1.0437 1.0437 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2835.75741268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11776630
PAW double counting = 5784.15376887 -5722.77125104
entropy T*S EENTRO = 0.02465653
eigenvalues EBANDS = -570.23786347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31033832 eV
energy without entropy = -90.33499485 energy(sigma->0) = -90.31855717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1646118E-02 (-0.1243147E-02)
number of electron 49.9999932 magnetization
augmentation part 2.0477986 magnetization
Broyden mixing:
rms(total) = 0.22015E-01 rms(broyden)= 0.21997E-01
rms(prec ) = 0.47352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.3945 2.3945 1.0751 1.0751 0.8258 0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2840.46163437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24715534
PAW double counting = 5754.14551675 -5692.74582285
entropy T*S EENTRO = 0.02432327
eigenvalues EBANDS = -565.68151974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31198444 eV
energy without entropy = -90.33630771 energy(sigma->0) = -90.32009220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3211226E-02 (-0.3311877E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0505655 magnetization
Broyden mixing:
rms(total) = 0.13628E-01 rms(broyden)= 0.13594E-01
rms(prec ) = 0.29810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.5418 2.5418 1.1736 1.1736 0.9879 0.7520 0.7520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2843.29533010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30013786
PAW double counting = 5719.38887238 -5657.96419904
entropy T*S EENTRO = 0.02502119
eigenvalues EBANDS = -562.92969512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31519567 eV
energy without entropy = -90.34021686 energy(sigma->0) = -90.32353606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3045186E-02 (-0.1849255E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0518158 magnetization
Broyden mixing:
rms(total) = 0.11023E-01 rms(broyden)= 0.11009E-01
rms(prec ) = 0.20962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
3.0014 2.4050 1.6810 1.1430 1.1430 0.9720 0.7380 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2844.68573215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31793606
PAW double counting = 5707.87884605 -5646.44415624
entropy T*S EENTRO = 0.02444394
eigenvalues EBANDS = -561.56957569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31824085 eV
energy without entropy = -90.34268480 energy(sigma->0) = -90.32638884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.3927099E-02 (-0.2362604E-03)
number of electron 49.9999932 magnetization
augmentation part 2.0498745 magnetization
Broyden mixing:
rms(total) = 0.56625E-02 rms(broyden)= 0.56487E-02
rms(prec ) = 0.11322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
4.1143 2.4713 2.1282 1.1278 1.1278 0.9516 0.8772 0.7150 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2846.65304432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36485049
PAW double counting = 5716.05021270 -5654.61757189
entropy T*S EENTRO = 0.02470562
eigenvalues EBANDS = -559.65131772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32216795 eV
energy without entropy = -90.34687357 energy(sigma->0) = -90.33040316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1861585E-02 (-0.4614298E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0495446 magnetization
Broyden mixing:
rms(total) = 0.49850E-02 rms(broyden)= 0.49828E-02
rms(prec ) = 0.82550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
4.4126 2.4473 2.4473 1.1622 1.1622 1.0668 1.0668 0.9479 0.7253 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.05740535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35829482
PAW double counting = 5711.84661558 -5650.41109164
entropy T*S EENTRO = 0.02457086
eigenvalues EBANDS = -559.24501097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32402954 eV
energy without entropy = -90.34860039 energy(sigma->0) = -90.33221982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.2303490E-02 (-0.7685440E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0505309 magnetization
Broyden mixing:
rms(total) = 0.35291E-02 rms(broyden)= 0.35255E-02
rms(prec ) = 0.56776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
5.7175 2.7207 2.0893 1.8970 1.0797 1.0797 0.9736 0.9736 0.9363 0.7209
0.7209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.23957472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35283737
PAW double counting = 5710.72363509 -5649.28726528
entropy T*S EENTRO = 0.02465802
eigenvalues EBANDS = -559.06062068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32633303 eV
energy without entropy = -90.35099105 energy(sigma->0) = -90.33455237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1040570E-02 (-0.1804587E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0505500 magnetization
Broyden mixing:
rms(total) = 0.33393E-02 rms(broyden)= 0.33368E-02
rms(prec ) = 0.46265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6860
5.8321 2.8333 2.1980 2.0187 1.1330 1.1330 0.8932 0.8932 0.9673 0.8873
0.7213 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.16190335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34246423
PAW double counting = 5707.59087815 -5646.15417716
entropy T*S EENTRO = 0.02455195
eigenvalues EBANDS = -559.12918459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32737360 eV
energy without entropy = -90.35192555 energy(sigma->0) = -90.33555758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.5699798E-03 (-0.1067331E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0505035 magnetization
Broyden mixing:
rms(total) = 0.14304E-02 rms(broyden)= 0.14294E-02
rms(prec ) = 0.21534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
6.2725 3.0135 2.4120 1.7692 1.7692 1.0258 1.0258 1.1328 1.1328 0.9163
0.9163 0.7230 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.20544353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34244507
PAW double counting = 5709.32408237 -5647.88714586
entropy T*S EENTRO = 0.02458122
eigenvalues EBANDS = -559.08646000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32794358 eV
energy without entropy = -90.35252479 energy(sigma->0) = -90.33613732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4406245E-03 (-0.1169506E-04)
number of electron 49.9999932 magnetization
augmentation part 2.0500733 magnetization
Broyden mixing:
rms(total) = 0.13652E-02 rms(broyden)= 0.13638E-02
rms(prec ) = 0.17602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
6.8290 3.4980 2.5432 2.1228 1.5164 1.0005 1.0005 1.1127 1.1127 0.9528
0.9451 0.9451 0.7225 0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.24218173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34483702
PAW double counting = 5711.32534429 -5649.88883128
entropy T*S EENTRO = 0.02456639
eigenvalues EBANDS = -559.05211605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32838420 eV
energy without entropy = -90.35295059 energy(sigma->0) = -90.33657300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1127118E-03 (-0.1106558E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0501455 magnetization
Broyden mixing:
rms(total) = 0.98977E-03 rms(broyden)= 0.98971E-03
rms(prec ) = 0.12720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
7.1134 3.8489 2.5131 2.2604 1.1555 1.1555 1.1058 1.1058 1.2521 1.0992
1.0992 0.7229 0.7229 0.8795 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.22362658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34336126
PAW double counting = 5710.82899138 -5649.39219350
entropy T*S EENTRO = 0.02457444
eigenvalues EBANDS = -559.06960107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32849691 eV
energy without entropy = -90.35307135 energy(sigma->0) = -90.33668839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.5314027E-04 (-0.1918339E-05)
number of electron 49.9999932 magnetization
augmentation part 2.0502865 magnetization
Broyden mixing:
rms(total) = 0.26659E-03 rms(broyden)= 0.26505E-03
rms(prec ) = 0.40648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.4922 4.2860 2.5364 2.5364 1.8517 1.1754 1.1754 1.1469 1.1469 0.9832
0.9832 1.1018 0.7229 0.7229 0.9367 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.21275292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34264413
PAW double counting = 5710.24861955 -5648.81176967
entropy T*S EENTRO = 0.02457114
eigenvalues EBANDS = -559.07985945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32855005 eV
energy without entropy = -90.35312119 energy(sigma->0) = -90.33674043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6055848E-04 (-0.7740737E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0502167 magnetization
Broyden mixing:
rms(total) = 0.18385E-03 rms(broyden)= 0.18367E-03
rms(prec ) = 0.25592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
7.7151 4.5047 2.7641 2.3962 1.8519 1.1446 1.1446 1.3768 0.9950 0.9950
1.1166 1.1166 0.7229 0.7229 0.9285 0.9285 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.21720920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34335325
PAW double counting = 5710.26661533 -5648.83007293
entropy T*S EENTRO = 0.02456734
eigenvalues EBANDS = -559.07586156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32861061 eV
energy without entropy = -90.35317795 energy(sigma->0) = -90.33679973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6276199E-05 (-0.1334763E-06)
number of electron 49.9999932 magnetization
augmentation part 2.0502167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.52484597
-Hartree energ DENC = -2847.21546567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34324792
PAW double counting = 5710.18437427 -5648.74779278
entropy T*S EENTRO = 0.02456921
eigenvalues EBANDS = -559.07754700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32861689 eV
energy without entropy = -90.35318610 energy(sigma->0) = -90.33680662
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6214 2 -79.5793 3 -79.6338 4 -79.5394 5 -93.0479
6 -93.0982 7 -92.9481 8 -92.6856 9 -39.5859 10 -39.5599
11 -39.5598 12 -39.5310 13 -39.5222 14 -39.4736 15 -39.6273
16 -39.6294 17 -39.6151 18 -43.9367
E-fermi : -5.6802 XC(G=0): -2.6752 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1648 2.00000
2 -23.9019 2.00000
3 -23.5813 2.00000
4 -23.2661 2.00000
5 -14.1011 2.00000
6 -13.3793 2.00000
7 -12.4515 2.00000
8 -11.4644 2.00000
9 -10.4194 2.00000
10 -9.8540 2.00000
11 -9.3904 2.00000
12 -9.2647 2.00000
13 -8.7553 2.00000
14 -8.6034 2.00000
15 -8.4623 2.00000
16 -8.0031 2.00000
17 -7.8424 2.00000
18 -7.3553 2.00000
19 -7.1834 2.00000
20 -7.1064 2.00000
21 -6.6930 2.00000
22 -6.3905 2.00001
23 -6.1905 2.00183
24 -5.8713 2.03976
25 -5.8310 1.95456
26 -0.1008 0.00000
27 0.1349 0.00000
28 0.4843 0.00000
29 0.6450 0.00000
30 0.9671 0.00000
31 1.1944 0.00000
32 1.3940 0.00000
33 1.4927 0.00000
34 1.5921 0.00000
35 1.7194 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9023 2.00000
3 -23.5818 2.00000
4 -23.2666 2.00000
5 -14.1013 2.00000
6 -13.3797 2.00000
7 -12.4517 2.00000
8 -11.4654 2.00000
9 -10.4177 2.00000
10 -9.8552 2.00000
11 -9.3898 2.00000
12 -9.2686 2.00000
13 -8.7554 2.00000
14 -8.6009 2.00000
15 -8.4632 2.00000
16 -8.0045 2.00000
17 -7.8433 2.00000
18 -7.3548 2.00000
19 -7.1831 2.00000
20 -7.1083 2.00000
21 -6.6950 2.00000
22 -6.3925 2.00001
23 -6.1908 2.00182
24 -5.8684 2.03574
25 -5.8371 1.97210
26 0.0918 0.00000
27 0.1979 0.00000
28 0.4534 0.00000
29 0.5677 0.00000
30 0.9200 0.00000
31 1.0176 0.00000
32 1.4029 0.00000
33 1.4556 0.00000
34 1.5705 0.00000
35 1.6230 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.9022 2.00000
3 -23.5817 2.00000
4 -23.2668 2.00000
5 -14.1009 2.00000
6 -13.3797 2.00000
7 -12.4531 2.00000
8 -11.4650 2.00000
9 -10.4146 2.00000
10 -9.8564 2.00000
11 -9.3967 2.00000
12 -9.2652 2.00000
13 -8.7542 2.00000
14 -8.5979 2.00000
15 -8.4639 2.00000
16 -8.0049 2.00000
17 -7.8476 2.00000
18 -7.3521 2.00000
19 -7.1875 2.00000
20 -7.1056 2.00000
21 -6.6935 2.00000
22 -6.3906 2.00001
23 -6.1926 2.00175
24 -5.8719 2.04060
25 -5.8288 1.94798
26 -0.0296 0.00000
27 0.2351 0.00000
28 0.4938 0.00000
29 0.6839 0.00000
30 0.8310 0.00000
31 1.0059 0.00000
32 1.1684 0.00000
33 1.5273 0.00000
34 1.6606 0.00000
35 1.7690 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1654 2.00000
2 -23.9023 2.00000
3 -23.5817 2.00000
4 -23.2666 2.00000
5 -14.1013 2.00000
6 -13.3795 2.00000
7 -12.4518 2.00000
8 -11.4651 2.00000
9 -10.4194 2.00000
10 -9.8545 2.00000
11 -9.3907 2.00000
12 -9.2653 2.00000
13 -8.7556 2.00000
14 -8.6037 2.00000
15 -8.4629 2.00000
16 -8.0042 2.00000
17 -7.8430 2.00000
18 -7.3558 2.00000
19 -7.1835 2.00000
20 -7.1077 2.00000
21 -6.6937 2.00000
22 -6.3910 2.00001
23 -6.1915 2.00179
24 -5.8713 2.03970
25 -5.8326 1.95934
26 -0.0540 0.00000
27 0.1651 0.00000
28 0.5672 0.00000
29 0.6796 0.00000
30 0.7307 0.00000
31 1.1999 0.00000
32 1.3485 0.00000
33 1.4614 0.00000
34 1.6199 0.00000
35 1.6677 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9022 2.00000
3 -23.5817 2.00000
4 -23.2667 2.00000
5 -14.1009 2.00000
6 -13.3798 2.00000
7 -12.4529 2.00000
8 -11.4654 2.00000
9 -10.4126 2.00000
10 -9.8570 2.00000
11 -9.3958 2.00000
12 -9.2687 2.00000
13 -8.7538 2.00000
14 -8.5949 2.00000
15 -8.4643 2.00000
16 -8.0060 2.00000
17 -7.8479 2.00000
18 -7.3509 2.00000
19 -7.1866 2.00000
20 -7.1068 2.00000
21 -6.6945 2.00000
22 -6.3922 2.00001
23 -6.1923 2.00176
24 -5.8683 2.03562
25 -5.8339 1.96321
26 0.1623 0.00000
27 0.2824 0.00000
28 0.5010 0.00000
29 0.5894 0.00000
30 0.8412 0.00000
31 0.9780 0.00000
32 1.2190 0.00000
33 1.3707 0.00000
34 1.4391 0.00000
35 1.6631 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9021 2.00000
3 -23.5818 2.00000
4 -23.2666 2.00000
5 -14.1009 2.00000
6 -13.3796 2.00000
7 -12.4532 2.00000
8 -11.4650 2.00000
9 -10.4143 2.00000
10 -9.8566 2.00000
11 -9.3966 2.00000
12 -9.2654 2.00000
13 -8.7540 2.00000
14 -8.5976 2.00000
15 -8.4640 2.00000
16 -8.0055 2.00000
17 -7.8475 2.00000
18 -7.3519 2.00000
19 -7.1869 2.00000
20 -7.1060 2.00000
21 -6.6933 2.00000
22 -6.3904 2.00001
23 -6.1932 2.00172
24 -5.8710 2.03938
25 -5.8296 1.95041
26 -0.0127 0.00000
27 0.2970 0.00000
28 0.5077 0.00000
29 0.6866 0.00000
30 0.8678 0.00000
31 0.9385 0.00000
32 1.2717 0.00000
33 1.4172 0.00000
34 1.5425 0.00000
35 1.6150 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9023 2.00000
3 -23.5817 2.00000
4 -23.2666 2.00000
5 -14.1013 2.00000
6 -13.3796 2.00000
7 -12.4518 2.00000
8 -11.4654 2.00000
9 -10.4174 2.00000
10 -9.8554 2.00000
11 -9.3899 2.00000
12 -9.2688 2.00000
13 -8.7551 2.00000
14 -8.6008 2.00000
15 -8.4633 2.00000
16 -8.0051 2.00000
17 -7.8431 2.00000
18 -7.3544 2.00000
19 -7.1825 2.00000
20 -7.1087 2.00000
21 -6.6948 2.00000
22 -6.3924 2.00001
23 -6.1912 2.00180
24 -5.8673 2.03421
25 -5.8382 1.97503
26 0.0843 0.00000
27 0.2292 0.00000
28 0.5587 0.00000
29 0.6681 0.00000
30 0.9106 0.00000
31 0.9736 0.00000
32 1.2378 0.00000
33 1.3397 0.00000
34 1.5566 0.00000
35 1.6488 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1648 2.00000
2 -23.9019 2.00000
3 -23.5814 2.00000
4 -23.2663 2.00000
5 -14.1008 2.00000
6 -13.3796 2.00000
7 -12.4527 2.00000
8 -11.4650 2.00000
9 -10.4122 2.00000
10 -9.8570 2.00000
11 -9.3955 2.00000
12 -9.2685 2.00000
13 -8.7530 2.00000
14 -8.5944 2.00000
15 -8.4640 2.00000
16 -8.0062 2.00000
17 -7.8475 2.00000
18 -7.3501 2.00000
19 -7.1854 2.00000
20 -7.1065 2.00000
21 -6.6937 2.00000
22 -6.3914 2.00001
23 -6.1924 2.00175
24 -5.8667 2.03329
25 -5.8345 1.96480
26 0.1451 0.00000
27 0.3282 0.00000
28 0.5658 0.00000
29 0.6026 0.00000
30 0.9058 0.00000
31 1.0529 0.00000
32 1.1237 0.00000
33 1.3210 0.00000
34 1.5108 0.00000
35 1.5748 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
13.673 -16.752 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.752 20.555 0.033 0.020 -0.005 -0.042 -0.025 0.007
-0.026 0.033 -10.235 0.021 -0.054 12.641 -0.027 0.072
-0.016 0.020 0.021 -10.229 0.058 -0.027 12.633 -0.077
0.004 -0.005 -0.054 0.058 -10.333 0.072 -0.077 12.771
0.033 -0.042 12.641 -0.027 0.072 -15.530 0.037 -0.097
0.020 -0.025 -0.027 12.633 -0.077 0.037 -15.519 0.103
-0.005 0.007 0.072 -0.077 12.771 -0.097 0.103 -15.705
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.092 0.054 -0.015 0.037 0.022 -0.006
0.582 0.139 0.085 0.050 -0.013 0.016 0.010 -0.003
0.092 0.085 2.281 -0.045 0.111 0.285 -0.029 0.074
0.054 0.050 -0.045 2.283 -0.115 -0.029 0.279 -0.079
-0.015 -0.013 0.111 -0.115 2.477 0.074 -0.079 0.418
0.037 0.016 0.285 -0.029 0.074 0.040 -0.008 0.021
0.022 0.010 -0.029 0.279 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 300.26968 966.44686 -393.19373 -55.66359 -147.98289 -537.55678
Hartree 1039.08386 1367.29976 440.82560 -27.49226 -99.87512 -387.86983
E(xc) -204.27098 -203.27389 -204.38530 -0.12653 -0.13522 -0.31004
Local -1928.17219 -2875.49623 -642.26590 72.74727 242.61749 913.89426
n-local 16.05771 15.67585 16.04509 -0.54474 0.15163 0.37703
augment 7.93621 6.01439 8.14369 0.70980 0.22038 0.36040
Kinetic 758.25904 712.48523 763.55470 10.17949 5.18694 10.85486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3036104 -3.3149798 -3.7427980 -0.1905649 0.1832163 -0.2501089
in kB -5.2929697 -5.3111855 -5.9966261 -0.3053187 0.2935449 -0.4007188
external PRESSURE = -5.5335937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.474E+02 0.154E+03 0.591E+02 0.491E+02 -.165E+03 -.654E+02 -.167E+01 0.107E+02 0.633E+01 -.987E-04 -.796E-03 0.193E-04
-.473E+02 -.664E+02 0.621E+02 0.332E+02 0.662E+02 -.606E+02 0.142E+02 0.310E+00 -.161E+01 -.185E-03 -.306E-06 0.141E-03
0.659E+02 0.820E+02 -.162E+03 -.656E+02 -.897E+02 0.178E+03 -.399E+00 0.787E+01 -.162E+02 -.218E-03 -.175E-03 0.585E-03
0.747E+02 -.109E+03 0.943E+02 -.562E+02 0.880E+02 -.121E+03 -.185E+02 0.206E+02 0.267E+02 0.478E-03 -.578E-03 0.220E-03
0.821E+02 0.155E+03 0.963E+01 -.843E+02 -.157E+03 -.984E+01 0.220E+01 0.286E+01 0.472E-01 0.131E-03 0.249E-03 0.400E-03
-.156E+03 0.701E+02 0.416E+02 0.159E+03 -.710E+02 -.419E+02 -.331E+01 0.824E+00 0.369E+00 -.146E-03 -.481E-03 0.855E-04
0.608E+02 -.749E+02 -.150E+03 -.620E+02 0.772E+02 0.153E+03 0.115E+01 -.220E+01 -.284E+01 0.777E-04 -.515E-03 -.121E-03
-.487E+02 -.140E+03 0.469E+02 0.492E+02 0.144E+03 -.474E+02 -.416E+00 -.394E+01 0.518E+00 -.817E-04 0.364E-03 0.133E-04
0.169E+01 0.452E+02 -.243E+02 -.128E+01 -.479E+02 0.261E+02 -.414E+00 0.267E+01 -.170E+01 0.167E-04 -.750E-04 0.581E-04
0.384E+02 0.214E+02 0.316E+02 -.406E+02 -.217E+02 -.338E+02 0.226E+01 0.318E+00 0.216E+01 -.112E-04 -.226E-04 0.374E-05
-.262E+02 0.223E+02 0.412E+02 0.271E+02 -.234E+02 -.437E+02 -.101E+01 0.118E+01 0.267E+01 0.407E-04 -.156E-03 -.714E-04
-.415E+02 0.102E+02 -.272E+02 0.435E+02 -.104E+02 0.293E+02 -.210E+01 0.182E+00 -.223E+01 0.783E-04 -.546E-04 0.632E-04
0.415E+02 -.745E+01 -.309E+02 -.445E+02 0.753E+01 0.323E+02 0.286E+01 -.987E-01 -.135E+01 0.961E-06 -.605E-04 0.109E-04
-.202E+02 -.244E+02 -.416E+02 0.224E+02 0.257E+02 0.435E+02 -.217E+01 -.124E+01 -.194E+01 -.735E-05 0.119E-04 0.153E-05
0.171E+02 -.342E+02 0.181E+01 -.198E+02 0.358E+02 -.102E+01 0.266E+01 -.150E+01 -.822E+00 -.402E-04 0.151E-03 0.413E-04
-.130E+02 -.177E+02 0.398E+02 0.137E+02 0.181E+02 -.428E+02 -.684E+00 -.473E+00 0.297E+01 0.168E-04 0.127E-03 -.804E-04
-.318E+02 -.245E+02 -.150E+02 0.341E+02 0.255E+02 0.167E+02 -.233E+01 -.104E+01 -.170E+01 -.252E-04 0.715E-04 0.100E-04
0.535E+02 -.914E+02 0.111E+02 -.574E+02 0.986E+02 -.117E+02 0.391E+01 -.725E+01 0.621E+00 0.131E-03 -.127E-03 0.666E-04
-----------------------------------------------------------------------------------------------
0.376E+01 -.297E+02 -.120E+02 0.711E-14 -.853E-13 -.302E-13 -.373E+01 0.297E+02 0.120E+02 0.158E-03 -.207E-02 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66284 2.62315 4.92105 0.057382 -0.008178 -0.037517
5.56138 5.05462 4.27871 0.140941 0.143040 -0.074989
2.83779 3.47012 6.74589 -0.059403 0.179564 0.043304
2.37355 5.79268 5.52207 0.004029 -0.062126 0.227166
3.25093 2.29781 5.68585 0.070387 -0.075197 -0.158475
5.98174 3.48694 4.47587 0.051017 -0.042264 0.037505
2.41284 5.03277 7.00244 -0.000669 0.035239 -0.141668
5.81754 6.66379 4.00410 0.022757 -0.230108 0.043830
3.43812 1.05172 6.46951 -0.006811 -0.060774 0.026556
2.17828 2.14202 4.65989 0.052967 0.014859 0.018187
6.47948 2.91459 3.17858 -0.067605 0.107169 0.217557
7.01540 3.39550 5.56631 -0.142877 -0.012630 -0.193325
1.06913 5.08581 7.63327 -0.099032 -0.022932 0.057951
3.43181 5.62378 7.91025 0.051362 0.051847 -0.011861
4.57848 7.38963 4.38060 -0.034899 0.076218 -0.031522
6.14711 6.89100 2.56439 -0.040169 -0.014625 0.015476
6.95713 7.16594 4.83205 -0.006876 -0.043937 0.009435
1.90731 6.64331 5.47975 0.007499 -0.035166 -0.047609
-----------------------------------------------------------------------------------
total drift: 0.030946 -0.002111 -0.018985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3286168890 eV
energy without entropy= -90.3531860962 energy(sigma->0) = -90.33680662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.231 2.979 0.004 4.214
3 1.234 2.982 0.005 4.221
4 1.245 2.942 0.010 4.198
5 0.670 0.958 0.313 1.941
6 0.666 0.948 0.310 1.924
7 0.674 0.960 0.299 1.932
8 0.686 0.975 0.201 1.862
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.868
User time (sec): 159.012
System time (sec): 0.856
Elapsed time (sec): 160.022
Maximum memory used (kb): 893212.
Average memory used (kb): N/A
Minor page faults: 158197
Major page faults: 0
Voluntary context switches: 3691