./iterations/neb0_image04_iter213_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 06:26:03
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 0.465 0.257 0.489- 6 1.63 5 1.64
2 0.549 0.504 0.421- 6 1.62 8 1.64
3 0.290 0.348 0.678- 5 1.65 7 1.65
4 0.268 0.584 0.560- 18 0.97 7 1.65
5 0.326 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.349 0.445- 11 1.48 12 1.49 2 1.62 1 1.63
7 0.249 0.505 0.704- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.571 0.665 0.400- 15 1.48 16 1.48 17 1.49 2 1.64
9 0.342 0.102 0.648- 5 1.49
10 0.216 0.217 0.469- 5 1.49
11 0.646 0.292 0.320- 6 1.48
12 0.696 0.345 0.552- 6 1.49
13 0.106 0.516 0.748- 7 1.50
14 0.344 0.558 0.806- 7 1.49
15 0.442 0.733 0.426- 8 1.48
16 0.613 0.691 0.260- 8 1.48
17 0.677 0.714 0.492- 8 1.49
18 0.215 0.663 0.544- 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)
0.465227540 0.257133030 0.488758770
0.548544630 0.503641010 0.420987430
0.290426310 0.348118030 0.677647300
0.267975370 0.583770180 0.559688190
0.325834970 0.228795940 0.570029490
0.592967380 0.349283990 0.445432800
0.248732290 0.505273690 0.703862210
0.571304140 0.664721740 0.399633960
0.341887830 0.102440830 0.647888850
0.216338860 0.216643000 0.469284850
0.646412080 0.291814390 0.320051120
0.696292030 0.345229300 0.552302750
0.106200080 0.516437330 0.748084270
0.344177780 0.557723490 0.805973720
0.442448980 0.733123170 0.425572560
0.613251370 0.690853030 0.259697010
0.677371910 0.714406630 0.491672400
0.214692470 0.663109080 0.544490470
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)
0.46522754 0.25713303 0.48875877
0.54854463 0.50364101 0.42098743
0.29042631 0.34811803 0.67764730
0.26797537 0.58377018 0.55968819
0.32583497 0.22879594 0.57002949
0.59296738 0.34928399 0.44543280
0.24873229 0.50527369 0.70386221
0.57130414 0.66472174 0.39963396
0.34188783 0.10244083 0.64788885
0.21633886 0.21664300 0.46928485
0.64641208 0.29181439 0.32005112
0.69629203 0.34522930 0.55230275
0.10620008 0.51643733 0.74808427
0.34417778 0.55772349 0.80597372
0.44244898 0.73312317 0.42557256
0.61325137 0.69085303 0.25969701
0.67737191 0.71440663 0.49167240
0.21469247 0.66310908 0.54449047
position of ions in cartesian coordinates (Angst):
4.65227540 2.57133030 4.88758770
5.48544630 5.03641010 4.20987430
2.90426310 3.48118030 6.77647300
2.67975370 5.83770180 5.59688190
3.25834970 2.28795940 5.70029490
5.92967380 3.49283990 4.45432800
2.48732290 5.05273690 7.03862210
5.71304140 6.64721740 3.99633960
3.41887830 1.02440830 6.47888850
2.16338860 2.16643000 4.69284850
6.46412080 2.91814390 3.20051120
6.96292030 3.45229300 5.52302750
1.06200080 5.16437330 7.48084270
3.44177780 5.57723490 8.05973720
4.42448980 7.33123170 4.25572560
6.13251370 6.90853030 2.59697010
6.77371910 7.14406630 4.91672400
2.14692470 6.63109080 5.44490470
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4063 (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 : 632
total energy-change (2. order) : 0.3655217E+03 (-0.1432913E+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 = 915.46534638
-Hartree energ DENC = -2708.59901647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88235221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00253161
eigenvalues EBANDS = -273.94931142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.52165709 eV
energy without entropy = 365.52418869 energy(sigma->0) = 365.52250095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3636950E+03 (-0.3512827E+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 = 915.46534638
-Hartree energ DENC = -2708.59901647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88235221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00502146
eigenvalues EBANDS = -637.65186446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.82665710 eV
energy without entropy = 1.82163565 energy(sigma->0) = 1.82498328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9781246E+02 (-0.9750988E+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 = 915.46534638
-Hartree energ DENC = -2708.59901647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88235221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02464239
eigenvalues EBANDS = -735.48394805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98580555 eV
energy without entropy = -96.01044794 energy(sigma->0) = -95.99401968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4323330E+01 (-0.4313981E+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 = 915.46534638
-Hartree energ DENC = -2708.59901647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88235221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02851013
eigenvalues EBANDS = -739.81114532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30913508 eV
energy without entropy = -100.33764521 energy(sigma->0) = -100.31863846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8354976E-01 (-0.8351885E-01)
number of electron 50.0000053 magnetization
augmentation part 2.6827061 magnetization
Broyden mixing:
rms(total) = 0.22361E+01 rms(broyden)= 0.22350E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2708.59901647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88235221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02835862
eigenvalues EBANDS = -739.89454358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39268485 eV
energy without entropy = -100.42104347 energy(sigma->0) = -100.40213772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8717527E+01 (-0.3117554E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1178649 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2812.93157109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64446016
PAW double counting = 3119.38594182 -3057.82095766
entropy T*S EENTRO = 0.02569374
eigenvalues EBANDS = -632.07922268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67515815 eV
energy without entropy = -91.70085189 energy(sigma->0) = -91.68372273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8689995E+00 (-0.1777036E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0355208 magnetization
Broyden mixing:
rms(total) = 0.48396E+00 rms(broyden)= 0.48388E+00
rms(prec ) = 0.59531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1200 1.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2839.84737819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75837073
PAW double counting = 4753.17131597 -4691.72634633
entropy T*S EENTRO = 0.02646847
eigenvalues EBANDS = -606.28908689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80615867 eV
energy without entropy = -90.83262713 energy(sigma->0) = -90.81498149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4144604E+00 (-0.5545214E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0546099 magnetization
Broyden mixing:
rms(total) = 0.17229E+00 rms(broyden)= 0.17226E+00
rms(prec ) = 0.23875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.1546 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2856.22452615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05686073
PAW double counting = 5491.58851466 -5430.15974917
entropy T*S EENTRO = 0.02458309
eigenvalues EBANDS = -590.77787898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39169824 eV
energy without entropy = -90.41628133 energy(sigma->0) = -90.39989260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9205941E-01 (-0.1483242E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0620962 magnetization
Broyden mixing:
rms(total) = 0.51868E-01 rms(broyden)= 0.51823E-01
rms(prec ) = 0.10236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
2.2624 1.1405 1.1405 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2871.35857021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00924523
PAW double counting = 5805.12414414 -5743.74611973
entropy T*S EENTRO = 0.02634455
eigenvalues EBANDS = -576.45518038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29963883 eV
energy without entropy = -90.32598338 energy(sigma->0) = -90.30842035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1166447E-01 (-0.3499873E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0537077 magnetization
Broyden mixing:
rms(total) = 0.33794E-01 rms(broyden)= 0.33784E-01
rms(prec ) = 0.69310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.1720 1.7969 1.0563 1.0563 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2877.73254465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29638004
PAW double counting = 5841.71385952 -5780.35316822
entropy T*S EENTRO = 0.02522653
eigenvalues EBANDS = -570.33822516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28797436 eV
energy without entropy = -90.31320089 energy(sigma->0) = -90.29638321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1742091E-02 (-0.8714724E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0503910 magnetization
Broyden mixing:
rms(total) = 0.19484E-01 rms(broyden)= 0.19465E-01
rms(prec ) = 0.45481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
2.4146 2.4146 1.0694 1.0694 0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2882.12119330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40631924
PAW double counting = 5811.72264185 -5750.34004791
entropy T*S EENTRO = 0.02455090
eigenvalues EBANDS = -566.08248481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28971645 eV
energy without entropy = -90.31426735 energy(sigma->0) = -90.29790009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2941976E-02 (-0.2660224E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0516789 magnetization
Broyden mixing:
rms(total) = 0.12634E-01 rms(broyden)= 0.12607E-01
rms(prec ) = 0.28348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
2.5504 2.5504 1.1798 1.1798 0.9818 0.7789 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2885.19368516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47590835
PAW double counting = 5786.37964511 -5724.97667330
entropy T*S EENTRO = 0.02552849
eigenvalues EBANDS = -563.10387949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29265843 eV
energy without entropy = -90.31818692 energy(sigma->0) = -90.30116793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3297484E-02 (-0.1806320E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0532881 magnetization
Broyden mixing:
rms(total) = 0.98204E-02 rms(broyden)= 0.98140E-02
rms(prec ) = 0.19404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
3.3337 2.3820 2.0459 1.1575 1.1575 0.9677 0.7705 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2886.52376663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48590054
PAW double counting = 5772.50434958 -5711.08892661
entropy T*S EENTRO = 0.02495525
eigenvalues EBANDS = -561.79896562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29595591 eV
energy without entropy = -90.32091116 energy(sigma->0) = -90.30427433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4536339E-02 (-0.2419989E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0519596 magnetization
Broyden mixing:
rms(total) = 0.54184E-02 rms(broyden)= 0.54150E-02
rms(prec ) = 0.97900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
4.1700 2.5045 2.1200 1.1437 1.1437 0.9548 0.8748 0.7338 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.62394969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52985187
PAW double counting = 5777.03829179 -5715.62379442
entropy T*S EENTRO = 0.02508122
eigenvalues EBANDS = -559.74647059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30049225 eV
energy without entropy = -90.32557347 energy(sigma->0) = -90.30885266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1300707E-02 (-0.3108551E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0516530 magnetization
Broyden mixing:
rms(total) = 0.45251E-02 rms(broyden)= 0.45244E-02
rms(prec ) = 0.77736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
4.4383 2.4440 2.4440 1.1490 1.1490 1.1509 1.1509 0.9393 0.7645 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.75810747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52104389
PAW double counting = 5773.54502897 -5712.12913648
entropy T*S EENTRO = 0.02506166
eigenvalues EBANDS = -559.60618110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30179296 eV
energy without entropy = -90.32685461 energy(sigma->0) = -90.31014684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.2571237E-02 (-0.1009376E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0525334 magnetization
Broyden mixing:
rms(total) = 0.44448E-02 rms(broyden)= 0.44410E-02
rms(prec ) = 0.63999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
5.3743 2.6748 2.1461 1.5791 1.1081 1.1081 0.9430 0.7608 0.7608 0.9730
0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.90490543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51456237
PAW double counting = 5773.18914564 -5711.77218110
entropy T*S EENTRO = 0.02511598
eigenvalues EBANDS = -559.45659924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30436420 eV
energy without entropy = -90.32948018 energy(sigma->0) = -90.31273619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7211497E-03 (-0.1668082E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0523556 magnetization
Broyden mixing:
rms(total) = 0.37363E-02 rms(broyden)= 0.37361E-02
rms(prec ) = 0.51065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
5.8158 2.9202 2.2771 1.9725 1.1725 1.1725 1.0094 0.9035 0.7564 0.7564
0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.89665877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50922863
PAW double counting = 5771.80743966 -5710.39121290
entropy T*S EENTRO = 0.02508382
eigenvalues EBANDS = -559.45946336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30508535 eV
energy without entropy = -90.33016917 energy(sigma->0) = -90.31344662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6637845E-03 (-0.1792396E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0522200 magnetization
Broyden mixing:
rms(total) = 0.15854E-02 rms(broyden)= 0.15836E-02
rms(prec ) = 0.23326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
6.2511 3.0717 2.4364 1.5538 1.5538 1.0118 1.0118 1.1766 1.1766 0.7622
0.7622 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.93888725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50833149
PAW double counting = 5773.82702582 -5712.41080649
entropy T*S EENTRO = 0.02509795
eigenvalues EBANDS = -559.41700822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30574913 eV
energy without entropy = -90.33084708 energy(sigma->0) = -90.31411511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3709513E-03 (-0.9683812E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0519316 magnetization
Broyden mixing:
rms(total) = 0.12015E-02 rms(broyden)= 0.11997E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
6.8677 3.4724 2.4618 2.2257 0.9785 0.9785 1.3187 1.1612 1.1612 0.7621
0.7621 0.9894 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.95623858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50987214
PAW double counting = 5774.95988889 -5713.54396965
entropy T*S EENTRO = 0.02507608
eigenvalues EBANDS = -559.40124653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30612008 eV
energy without entropy = -90.33119616 energy(sigma->0) = -90.31447877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1684701E-03 (-0.1417616E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0519493 magnetization
Broyden mixing:
rms(total) = 0.10083E-02 rms(broyden)= 0.10082E-02
rms(prec ) = 0.12957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
7.3589 3.9635 2.5798 2.3247 1.0386 1.0386 1.3283 1.1944 1.1944 0.7622
0.7622 1.0030 1.0030 0.9990 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.93470527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50839286
PAW double counting = 5774.09597563 -5712.67972942
entropy T*S EENTRO = 0.02507207
eigenvalues EBANDS = -559.42179200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30628855 eV
energy without entropy = -90.33136063 energy(sigma->0) = -90.31464591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.7733956E-04 (-0.1336064E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0519624 magnetization
Broyden mixing:
rms(total) = 0.38433E-03 rms(broyden)= 0.38403E-03
rms(prec ) = 0.52615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
7.5467 4.4536 2.5270 2.5270 1.9844 1.0314 1.0314 1.1698 1.1698 1.1448
1.1448 1.1491 0.7616 0.7616 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.92729378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50804625
PAW double counting = 5773.57279255 -5712.15647628
entropy T*S EENTRO = 0.02506942
eigenvalues EBANDS = -559.42900162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30636589 eV
energy without entropy = -90.33143531 energy(sigma->0) = -90.31472236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4944741E-04 (-0.1030391E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0520040 magnetization
Broyden mixing:
rms(total) = 0.22433E-03 rms(broyden)= 0.22382E-03
rms(prec ) = 0.28910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
7.7089 4.7010 2.7088 2.6547 1.9923 1.0383 1.0383 1.1539 1.1539 1.2817
1.1355 1.1355 0.7618 0.7618 0.9356 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.92085533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50795749
PAW double counting = 5773.14736224 -5711.73101745
entropy T*S EENTRO = 0.02507457
eigenvalues EBANDS = -559.43543443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30641534 eV
energy without entropy = -90.33148991 energy(sigma->0) = -90.31477353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7216644E-05 (-0.2060349E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0520040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.46534638
-Hartree energ DENC = -2888.92056623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50790807
PAW double counting = 5773.03031506 -5711.61392251
entropy T*S EENTRO = 0.02507376
eigenvalues EBANDS = -559.43572827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30642255 eV
energy without entropy = -90.33149631 energy(sigma->0) = -90.31478047
--------------------------------------------------------------------------------------------------------
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 -79.6769 2 -79.6141 3 -79.5550 4 -79.5351 5 -93.0828
6 -93.0171 7 -92.9422 8 -92.6091 9 -39.5950 10 -39.5588
11 -39.5825 12 -39.5831 13 -39.5378 14 -39.4109 15 -39.5675
16 -39.5955 17 -39.6388 18 -43.9736
E-fermi : -5.6850 XC(G=0): -2.6612 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1750 2.00000
2 -23.9612 2.00000
3 -23.5902 2.00000
4 -23.2779 2.00000
5 -14.0979 2.00000
6 -13.3751 2.00000
7 -12.5060 2.00000
8 -11.4509 2.00000
9 -10.4311 2.00000
10 -9.8596 2.00000
11 -9.3498 2.00000
12 -9.3016 2.00000
13 -8.7883 2.00000
14 -8.6961 2.00000
15 -8.3856 2.00000
16 -8.0737 2.00000
17 -7.8395 2.00000
18 -7.2847 2.00000
19 -7.1793 2.00000
20 -7.1107 2.00000
21 -6.6952 2.00000
22 -6.3797 2.00001
23 -6.1812 2.00252
24 -5.8817 2.04675
25 -5.8337 1.94837
26 -0.0772 0.00000
27 0.2026 0.00000
28 0.4882 0.00000
29 0.6516 0.00000
30 0.9746 0.00000
31 1.1629 0.00000
32 1.4099 0.00000
33 1.5070 0.00000
34 1.6165 0.00000
35 1.8199 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1756 2.00000
2 -23.9616 2.00000
3 -23.5907 2.00000
4 -23.2784 2.00000
5 -14.0981 2.00000
6 -13.3754 2.00000
7 -12.5064 2.00000
8 -11.4518 2.00000
9 -10.4296 2.00000
10 -9.8607 2.00000
11 -9.3513 2.00000
12 -9.3033 2.00000
13 -8.7882 2.00000
14 -8.6946 2.00000
15 -8.3861 2.00000
16 -8.0751 2.00000
17 -7.8402 2.00000
18 -7.2843 2.00000
19 -7.1793 2.00000
20 -7.1127 2.00000
21 -6.6965 2.00000
22 -6.3818 2.00001
23 -6.1823 2.00246
24 -5.8781 2.04241
25 -5.8396 1.96567
26 0.1186 0.00000
27 0.2496 0.00000
28 0.4814 0.00000
29 0.5671 0.00000
30 0.9050 0.00000
31 1.0192 0.00000
32 1.3527 0.00000
33 1.4447 0.00000
34 1.6583 0.00000
35 1.6962 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1754 2.00000
2 -23.9616 2.00000
3 -23.5907 2.00000
4 -23.2785 2.00000
5 -14.0977 2.00000
6 -13.3754 2.00000
7 -12.5077 2.00000
8 -11.4517 2.00000
9 -10.4265 2.00000
10 -9.8624 2.00000
11 -9.3563 2.00000
12 -9.3016 2.00000
13 -8.7876 2.00000
14 -8.6900 2.00000
15 -8.3878 2.00000
16 -8.0754 2.00000
17 -7.8445 2.00000
18 -7.2804 2.00000
19 -7.1835 2.00000
20 -7.1116 2.00000
21 -6.6956 2.00000
22 -6.3760 2.00001
23 -6.1861 2.00226
24 -5.8827 2.04781
25 -5.8308 1.93918
26 0.0001 0.00000
27 0.2673 0.00000
28 0.4859 0.00000
29 0.6997 0.00000
30 0.8833 0.00000
31 1.0408 0.00000
32 1.1341 0.00000
33 1.5778 0.00000
34 1.7379 0.00000
35 1.7648 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1756 2.00000
2 -23.9616 2.00000
3 -23.5906 2.00000
4 -23.2784 2.00000
5 -14.0982 2.00000
6 -13.3753 2.00000
7 -12.5064 2.00000
8 -11.4516 2.00000
9 -10.4311 2.00000
10 -9.8602 2.00000
11 -9.3500 2.00000
12 -9.3025 2.00000
13 -8.7885 2.00000
14 -8.6963 2.00000
15 -8.3859 2.00000
16 -8.0752 2.00000
17 -7.8399 2.00000
18 -7.2850 2.00000
19 -7.1795 2.00000
20 -7.1120 2.00000
21 -6.6960 2.00000
22 -6.3801 2.00001
23 -6.1823 2.00246
24 -5.8818 2.04680
25 -5.8352 1.95305
26 -0.0245 0.00000
27 0.2298 0.00000
28 0.5525 0.00000
29 0.6963 0.00000
30 0.7200 0.00000
31 1.2539 0.00000
32 1.3530 0.00000
33 1.4465 0.00000
34 1.6001 0.00000
35 1.6695 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1754 2.00000
2 -23.9615 2.00000
3 -23.5907 2.00000
4 -23.2785 2.00000
5 -14.0977 2.00000
6 -13.3755 2.00000
7 -12.5076 2.00000
8 -11.4519 2.00000
9 -10.4246 2.00000
10 -9.8629 2.00000
11 -9.3571 2.00000
12 -9.3030 2.00000
13 -8.7870 2.00000
14 -8.6879 2.00000
15 -8.3879 2.00000
16 -8.0763 2.00000
17 -7.8447 2.00000
18 -7.2794 2.00000
19 -7.1829 2.00000
20 -7.1130 2.00000
21 -6.6961 2.00000
22 -6.3776 2.00001
23 -6.1864 2.00224
24 -5.8784 2.04277
25 -5.8355 1.95378
26 0.1850 0.00000
27 0.3248 0.00000
28 0.5276 0.00000
29 0.5730 0.00000
30 0.8333 0.00000
31 1.0236 0.00000
32 1.2047 0.00000
33 1.3868 0.00000
34 1.4397 0.00000
35 1.7299 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1754 2.00000
2 -23.9617 2.00000
3 -23.5906 2.00000
4 -23.2785 2.00000
5 -14.0977 2.00000
6 -13.3754 2.00000
7 -12.5077 2.00000
8 -11.4516 2.00000
9 -10.4261 2.00000
10 -9.8626 2.00000
11 -9.3560 2.00000
12 -9.3020 2.00000
13 -8.7872 2.00000
14 -8.6896 2.00000
15 -8.3877 2.00000
16 -8.0764 2.00000
17 -7.8443 2.00000
18 -7.2802 2.00000
19 -7.1828 2.00000
20 -7.1120 2.00000
21 -6.6953 2.00000
22 -6.3757 2.00001
23 -6.1865 2.00224
24 -5.8824 2.04744
25 -5.8316 1.94174
26 0.0203 0.00000
27 0.3221 0.00000
28 0.5101 0.00000
29 0.7007 0.00000
30 0.8591 0.00000
31 0.9869 0.00000
32 1.2978 0.00000
33 1.4326 0.00000
34 1.5422 0.00000
35 1.6413 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1756 2.00000
2 -23.9616 2.00000
3 -23.5905 2.00000
4 -23.2785 2.00000
5 -14.0981 2.00000
6 -13.3754 2.00000
7 -12.5065 2.00000
8 -11.4518 2.00000
9 -10.4293 2.00000
10 -9.8609 2.00000
11 -9.3511 2.00000
12 -9.3038 2.00000
13 -8.7879 2.00000
14 -8.6941 2.00000
15 -8.3861 2.00000
16 -8.0760 2.00000
17 -7.8400 2.00000
18 -7.2839 2.00000
19 -7.1791 2.00000
20 -7.1132 2.00000
21 -6.6964 2.00000
22 -6.3815 2.00001
23 -6.1825 2.00244
24 -5.8773 2.04138
25 -5.8403 1.96768
26 0.1138 0.00000
27 0.2810 0.00000
28 0.5545 0.00000
29 0.6748 0.00000
30 0.9449 0.00000
31 0.9630 0.00000
32 1.2385 0.00000
33 1.3660 0.00000
34 1.5167 0.00000
35 1.6377 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1750 2.00000
2 -23.9613 2.00000
3 -23.5903 2.00000
4 -23.2781 2.00000
5 -14.0975 2.00000
6 -13.3752 2.00000
7 -12.5075 2.00000
8 -11.4515 2.00000
9 -10.4241 2.00000
10 -9.8629 2.00000
11 -9.3567 2.00000
12 -9.3030 2.00000
13 -8.7863 2.00000
14 -8.6874 2.00000
15 -8.3873 2.00000
16 -8.0767 2.00000
17 -7.8442 2.00000
18 -7.2785 2.00000
19 -7.1817 2.00000
20 -7.1127 2.00000
21 -6.6953 2.00000
22 -6.3766 2.00001
23 -6.1863 2.00225
24 -5.8775 2.04156
25 -5.8358 1.95463
26 0.1691 0.00000
27 0.3668 0.00000
28 0.5805 0.00000
29 0.6015 0.00000
30 0.8829 0.00000
31 1.0709 0.00000
32 1.1614 0.00000
33 1.3382 0.00000
34 1.4972 0.00000
35 1.6393 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
13.680 -16.761 -0.032 -0.019 0.005 0.040 0.024 -0.006
-16.761 20.567 0.040 0.024 -0.006 -0.051 -0.030 0.008
-0.032 0.040 -10.250 0.021 -0.054 12.662 -0.028 0.072
-0.019 0.024 0.021 -10.244 0.058 -0.028 12.653 -0.078
0.005 -0.006 -0.054 0.058 -10.339 0.072 -0.078 12.779
0.040 -0.051 12.662 -0.028 0.072 -15.559 0.037 -0.097
0.024 -0.030 -0.028 12.653 -0.078 0.037 -15.547 0.105
-0.006 0.008 0.072 -0.078 12.779 -0.097 0.105 -15.717
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.110 0.063 -0.016 0.044 0.026 -0.007
0.581 0.140 0.102 0.061 -0.016 0.020 0.012 -0.003
0.110 0.102 2.287 -0.046 0.110 0.290 -0.029 0.074
0.063 0.061 -0.046 2.285 -0.118 -0.029 0.283 -0.080
-0.016 -0.016 0.110 -0.118 2.471 0.074 -0.080 0.411
0.044 0.020 0.290 -0.029 0.074 0.041 -0.008 0.021
0.026 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.007 -0.003 0.074 -0.080 0.411 0.021 -0.022 0.077
------------------------ 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 217.41079 1025.17689 -327.12443 -38.02301 -154.15747 -590.51048
Hartree 962.17699 1424.18153 502.57404 -17.51984 -96.69214 -428.79885
E(xc) -204.43293 -203.48131 -204.58698 -0.11604 -0.16499 -0.33908
Local -1767.33435 -2992.92111 -769.57802 45.48736 243.03810 1008.01801
n-local 16.25085 15.83041 16.40575 -0.44785 -0.16683 0.55744
augment 7.84079 6.12045 8.06982 0.71578 0.37935 0.32820
Kinetic 757.74406 714.91521 764.36157 9.91430 7.26661 10.36606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8107450 -2.6448776 -2.3451874 0.0106941 -0.4973637 -0.3786944
in kB -4.5033119 -4.2375629 -3.7574061 0.0171339 -0.7968649 -0.6067356
external PRESSURE = -4.1660936 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.164E+03 0.636E+02 0.486E+02 -.176E+03 -.713E+02 -.203E+01 0.129E+02 0.778E+01 -.125E-03 -.136E-02 -.205E-03
-.509E+02 -.604E+02 0.780E+02 0.368E+02 0.598E+02 -.788E+02 0.140E+02 0.620E+00 0.717E+00 0.300E-03 -.102E-04 0.260E-04
0.670E+02 0.838E+02 -.165E+03 -.654E+02 -.912E+02 0.181E+03 -.162E+01 0.735E+01 -.160E+02 -.316E-03 0.208E-03 0.244E-03
0.614E+02 -.120E+03 0.731E+02 -.354E+02 0.102E+03 -.949E+02 -.260E+02 0.178E+02 0.218E+02 -.744E-04 -.187E-03 0.111E-02
0.877E+02 0.153E+03 0.398E+01 -.901E+02 -.155E+03 -.458E+01 0.216E+01 0.289E+01 0.716E+00 0.828E-03 -.285E-03 -.545E-03
-.157E+03 0.677E+02 0.392E+02 0.161E+03 -.686E+02 -.399E+02 -.388E+01 0.816E+00 0.678E+00 -.442E-03 -.192E-02 0.378E-03
0.758E+02 -.707E+02 -.154E+03 -.767E+02 0.733E+02 0.156E+03 0.101E+01 -.272E+01 -.170E+01 -.203E-03 -.100E-03 0.634E-03
-.524E+02 -.145E+03 0.464E+02 0.526E+02 0.148E+03 -.471E+02 -.340E+00 -.352E+01 0.749E+00 0.105E-03 0.137E-02 -.134E-03
0.284E+01 0.446E+02 -.241E+02 -.249E+01 -.472E+02 0.257E+02 -.341E+00 0.266E+01 -.165E+01 0.245E-04 -.972E-04 -.184E-04
0.401E+02 0.203E+02 0.307E+02 -.424E+02 -.205E+02 -.327E+02 0.229E+01 0.247E+00 0.212E+01 0.115E-04 -.674E-04 -.333E-04
-.283E+02 0.228E+02 0.412E+02 0.295E+02 -.241E+02 -.441E+02 -.116E+01 0.126E+01 0.272E+01 0.301E-04 -.226E-03 -.572E-04
-.435E+02 0.888E+01 -.273E+02 0.457E+02 -.898E+01 0.297E+02 -.220E+01 0.881E-01 -.226E+01 0.784E-04 -.128E-03 0.674E-04
0.442E+02 -.873E+01 -.257E+02 -.471E+02 0.889E+01 0.267E+02 0.296E+01 -.223E+00 -.908E+00 0.220E-04 -.278E-04 0.291E-04
-.179E+02 -.222E+02 -.439E+02 0.198E+02 0.232E+02 0.460E+02 -.203E+01 -.109E+01 -.214E+01 -.465E-04 0.179E-04 0.399E-05
0.180E+02 -.353E+02 0.713E+01 -.208E+02 0.368E+02 -.654E+01 0.278E+01 -.140E+01 -.575E+00 -.135E-04 0.225E-03 0.145E-04
-.156E+02 -.188E+02 0.395E+02 0.166E+02 0.194E+02 -.426E+02 -.874E+00 -.558E+00 0.296E+01 0.296E-04 0.168E-03 -.818E-04
-.320E+02 -.252E+02 -.175E+02 0.342E+02 0.263E+02 0.195E+02 -.220E+01 -.104E+01 -.191E+01 -.116E-05 0.138E-03 0.712E-05
0.604E+02 -.876E+02 0.203E+02 -.649E+02 0.945E+02 -.219E+02 0.449E+01 -.688E+01 0.155E+01 -.229E-03 0.405E-03 0.372E-04
-----------------------------------------------------------------------------------------------
0.130E+02 -.292E+02 -.147E+02 0.284E-13 -.711E-13 0.533E-13 -.130E+02 0.292E+02 0.147E+02 -.220E-04 -.188E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65228 2.57133 4.88759 -0.057074 -0.014743 0.088768
5.48545 5.03641 4.20987 -0.012135 -0.000719 -0.036114
2.90426 3.48118 6.77647 -0.032654 -0.011285 -0.054057
2.67975 5.83770 5.59688 -0.037533 0.036776 -0.005421
3.25835 2.28796 5.70029 -0.151483 0.080837 0.112108
5.92967 3.49284 4.45433 0.142935 -0.113301 0.013792
2.48732 5.05274 7.03862 0.117502 -0.209781 0.029559
5.71304 6.64722 3.99634 -0.092665 0.020189 -0.000585
3.41888 1.02441 6.47889 0.006917 0.090222 -0.044413
2.16339 2.16643 4.69285 0.029688 0.009807 0.043021
6.46412 2.91814 3.20051 0.040946 -0.048409 -0.166619
6.96292 3.45229 5.52303 0.020543 -0.013375 0.112905
1.06200 5.16437 7.48084 0.098073 -0.063027 0.048142
3.44178 5.57723 8.05974 -0.116526 -0.020487 -0.002770
4.42449 7.33123 4.25573 -0.005133 0.139280 0.014427
6.13251 6.90853 2.59697 0.075456 0.017059 -0.157754
6.77372 7.14407 4.91672 0.033607 0.030384 0.071473
2.14692 6.63109 5.44490 -0.060464 0.070572 -0.066461
-----------------------------------------------------------------------------------
total drift: 0.032586 0.000936 0.002821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3064225549 eV
energy without entropy= -90.3314963137 energy(sigma->0) = -90.31478047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.231 2.988 0.004 4.223
3 1.234 2.975 0.005 4.213
4 1.245 2.951 0.011 4.207
5 0.669 0.951 0.307 1.927
6 0.669 0.968 0.321 1.959
7 0.674 0.957 0.299 1.929
8 0.688 0.985 0.208 1.881
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.181
User time (sec): 161.250
System time (sec): 0.932
Elapsed time (sec): 162.458
Maximum memory used (kb): 896876.
Average memory used (kb): N/A
Minor page faults: 176035
Major page faults: 0
Voluntary context switches: 4940