iterations/neb0_image03_iter177_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 04:44:41
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 0.460 0.262 0.493- 6 1.64 5 1.64
2 0.530 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.350 0.700- 7 1.64 5 1.65
4 0.324 0.610 0.619- 18 0.97 7 1.66
5 0.325 0.236 0.582- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.732- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.558 0.655 0.364- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.339 0.103 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.50
11 0.640 0.271 0.320- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.516 0.728- 7 1.50
14 0.320 0.537 0.865- 7 1.49
15 0.432 0.725 0.326- 8 1.48
16 0.661 0.681 0.259- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.658 0.565- 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)
0.460123130 0.261608090 0.493493640
0.529759550 0.493315080 0.372789610
0.307870640 0.349723970 0.700399630
0.324253610 0.609628590 0.618606920
0.324953540 0.235860110 0.582332610
0.583322500 0.350027390 0.431787510
0.262262310 0.504198550 0.731548860
0.557808360 0.655306370 0.363698960
0.338509690 0.103084390 0.648508080
0.205739440 0.239658890 0.491960990
0.639644880 0.271488450 0.319621680
0.683464110 0.374946380 0.538872420
0.112874960 0.515702690 0.728116150
0.319537410 0.536718650 0.865016640
0.432259760 0.724880790 0.326305630
0.660571540 0.681021990 0.259039070
0.608023080 0.707635920 0.493742000
0.259107690 0.657711760 0.565217410
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)
0.46012313 0.26160809 0.49349364
0.52975955 0.49331508 0.37278961
0.30787064 0.34972397 0.70039963
0.32425361 0.60962859 0.61860692
0.32495354 0.23586011 0.58233261
0.58332250 0.35002739 0.43178751
0.26226231 0.50419855 0.73154886
0.55780836 0.65530637 0.36369896
0.33850969 0.10308439 0.64850808
0.20573944 0.23965889 0.49196099
0.63964488 0.27148845 0.31962168
0.68346411 0.37494638 0.53887242
0.11287496 0.51570269 0.72811615
0.31953741 0.53671865 0.86501664
0.43225976 0.72488079 0.32630563
0.66057154 0.68102199 0.25903907
0.60802308 0.70763592 0.49374200
0.25910769 0.65771176 0.56521741
position of ions in cartesian coordinates (Angst):
4.60123130 2.61608090 4.93493640
5.29759550 4.93315080 3.72789610
3.07870640 3.49723970 7.00399630
3.24253610 6.09628590 6.18606920
3.24953540 2.35860110 5.82332610
5.83322500 3.50027390 4.31787510
2.62262310 5.04198550 7.31548860
5.57808360 6.55306370 3.63698960
3.38509690 1.03084390 6.48508080
2.05739440 2.39658890 4.91960990
6.39644880 2.71488450 3.19621680
6.83464110 3.74946380 5.38872420
1.12874960 5.15702690 7.28116150
3.19537410 5.36718650 8.65016640
4.32259760 7.24880790 3.26305630
6.60571540 6.81021990 2.59039070
6.08023080 7.07635920 4.93742000
2.59107690 6.57711760 5.65217410
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4061 (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) : 0.3641764E+03 (-0.1432333E+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 = 878.36346980
-Hartree energ DENC = -2673.09791987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80995598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00136170
eigenvalues EBANDS = -273.62253210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.17643010 eV
energy without entropy = 364.17779180 energy(sigma->0) = 364.17688400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3640026E+03 (-0.3539336E+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 = 878.36346980
-Hartree energ DENC = -2673.09791987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80995598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00460491
eigenvalues EBANDS = -637.63114779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.17378103 eV
energy without entropy = 0.16917612 energy(sigma->0) = 0.17224606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9626393E+02 (-0.9595537E+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 = 878.36346980
-Hartree energ DENC = -2673.09791987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80995598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02442508
eigenvalues EBANDS = -733.91490100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09015201 eV
energy without entropy = -96.11457709 energy(sigma->0) = -96.09829370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4167128E+01 (-0.4155592E+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 = 878.36346980
-Hartree energ DENC = -2673.09791987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80995598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02823888
eigenvalues EBANDS = -738.08584310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25728031 eV
energy without entropy = -100.28551919 energy(sigma->0) = -100.26669327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8123406E-01 (-0.8119823E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6707308 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2673.09791987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80995598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788599
eigenvalues EBANDS = -738.16672428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33851437 eV
energy without entropy = -100.36640037 energy(sigma->0) = -100.34780971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8619863E+01 (-0.3096020E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1094654 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2776.47486749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55949253
PAW double counting = 3102.19150107 -3040.60312570
entropy T*S EENTRO = 0.03247722
eigenvalues EBANDS = -631.42274959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71865096 eV
energy without entropy = -91.75112818 energy(sigma->0) = -91.72947670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8416204E+00 (-0.1804760E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0227930 magnetization
Broyden mixing:
rms(total) = 0.48420E+00 rms(broyden)= 0.48413E+00
rms(prec ) = 0.59288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1311 1.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2803.24048652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66531781
PAW double counting = 4724.81724235 -4663.33961729
entropy T*S EENTRO = 0.03257458
eigenvalues EBANDS = -605.81068250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87703057 eV
energy without entropy = -90.90960514 energy(sigma->0) = -90.88788876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3968540E+00 (-0.5472550E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0438278 magnetization
Broyden mixing:
rms(total) = 0.16968E+00 rms(broyden)= 0.16966E+00
rms(prec ) = 0.23500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.1671 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2818.84393583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92014682
PAW double counting = 5443.30634537 -5381.83240958
entropy T*S EENTRO = 0.02775805
eigenvalues EBANDS = -591.05670240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48017657 eV
energy without entropy = -90.50793462 energy(sigma->0) = -90.48942926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9722235E-01 (-0.1309944E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0485299 magnetization
Broyden mixing:
rms(total) = 0.44452E-01 rms(broyden)= 0.44423E-01
rms(prec ) = 0.91247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.3325 1.1453 1.1453 1.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2834.79530300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93255259
PAW double counting = 5732.83174530 -5671.41036634
entropy T*S EENTRO = 0.02513621
eigenvalues EBANDS = -575.96533998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38295422 eV
energy without entropy = -90.40809043 energy(sigma->0) = -90.39133296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7515238E-02 (-0.4298441E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0393355 magnetization
Broyden mixing:
rms(total) = 0.34384E-01 rms(broyden)= 0.34371E-01
rms(prec ) = 0.63274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.0709 2.0709 0.9732 1.1999 1.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2842.09251895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24889778
PAW double counting = 5766.43674987 -5705.02989193
entropy T*S EENTRO = 0.02518128
eigenvalues EBANDS = -568.96247804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37543898 eV
energy without entropy = -90.40062027 energy(sigma->0) = -90.38383274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4301472E-02 (-0.1498590E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0454891 magnetization
Broyden mixing:
rms(total) = 0.18078E-01 rms(broyden)= 0.18059E-01
rms(prec ) = 0.39996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.5724 2.0869 1.0627 1.0627 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2844.22412522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23227165
PAW double counting = 5718.28237840 -5656.83856135
entropy T*S EENTRO = 0.02613414
eigenvalues EBANDS = -566.85645906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37974045 eV
energy without entropy = -90.40587459 energy(sigma->0) = -90.38845183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1142472E-02 (-0.5929914E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0419153 magnetization
Broyden mixing:
rms(total) = 0.12623E-01 rms(broyden)= 0.12619E-01
rms(prec ) = 0.26186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
2.7134 2.7134 0.9416 1.1977 1.1977 1.0569 1.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2847.66460349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36471936
PAW double counting = 5732.52592771 -5671.08649218
entropy T*S EENTRO = 0.02543472
eigenvalues EBANDS = -563.54449005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38088293 eV
energy without entropy = -90.40631765 energy(sigma->0) = -90.38936117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4627472E-02 (-0.4657914E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0425738 magnetization
Broyden mixing:
rms(total) = 0.98427E-02 rms(broyden)= 0.98342E-02
rms(prec ) = 0.17127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.9532 2.4500 1.6303 1.1620 1.1620 0.9317 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2848.89208863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34639816
PAW double counting = 5707.48446420 -5646.02704589
entropy T*S EENTRO = 0.02469798
eigenvalues EBANDS = -562.32055721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38551040 eV
energy without entropy = -90.41020838 energy(sigma->0) = -90.39374306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2742301E-02 (-0.7752054E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0417424 magnetization
Broyden mixing:
rms(total) = 0.54602E-02 rms(broyden)= 0.54594E-02
rms(prec ) = 0.10407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
4.1843 2.6099 2.0543 1.1501 1.1501 0.9357 1.0951 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2849.92706401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37688175
PAW double counting = 5714.06147774 -5652.60502070
entropy T*S EENTRO = 0.02466671
eigenvalues EBANDS = -561.31781519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38825270 eV
energy without entropy = -90.41291941 energy(sigma->0) = -90.39647494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2744266E-02 (-0.7587138E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0416220 magnetization
Broyden mixing:
rms(total) = 0.23708E-02 rms(broyden)= 0.23668E-02
rms(prec ) = 0.52651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7664
5.1979 2.7138 2.2067 1.0139 1.0139 0.9133 1.2372 1.0644 1.1513 1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.54490317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37878593
PAW double counting = 5711.29741919 -5649.83949506
entropy T*S EENTRO = 0.02472080
eigenvalues EBANDS = -560.70614565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39099697 eV
energy without entropy = -90.41571777 energy(sigma->0) = -90.39923723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1699093E-02 (-0.1472989E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0415609 magnetization
Broyden mixing:
rms(total) = 0.18682E-02 rms(broyden)= 0.18678E-02
rms(prec ) = 0.34684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
5.6165 2.7218 2.3840 1.0333 1.0333 1.1829 1.1829 1.2983 1.2983 0.9198
0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.71391665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37806615
PAW double counting = 5713.05332826 -5651.59594884
entropy T*S EENTRO = 0.02466356
eigenvalues EBANDS = -560.53750954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39269606 eV
energy without entropy = -90.41735962 energy(sigma->0) = -90.40091725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1081131E-02 (-0.1390706E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0414264 magnetization
Broyden mixing:
rms(total) = 0.11468E-02 rms(broyden)= 0.11458E-02
rms(prec ) = 0.20033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
6.6378 3.2032 2.4900 2.1570 1.0263 1.0263 1.1670 1.1670 1.1594 1.1594
0.9343 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.77739454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37730904
PAW double counting = 5713.82078522 -5652.36431373
entropy T*S EENTRO = 0.02449886
eigenvalues EBANDS = -560.47328305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39377719 eV
energy without entropy = -90.41827605 energy(sigma->0) = -90.40194348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5525878E-03 (-0.7505075E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0415079 magnetization
Broyden mixing:
rms(total) = 0.11191E-02 rms(broyden)= 0.11187E-02
rms(prec ) = 0.15239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9150
7.0280 3.5952 2.6080 2.0930 1.0490 1.0490 1.1080 1.1080 1.1461 1.1461
1.1066 0.8984 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.72021665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37242632
PAW double counting = 5713.21661881 -5651.76010897
entropy T*S EENTRO = 0.02443781
eigenvalues EBANDS = -560.52610810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39432978 eV
energy without entropy = -90.41876758 energy(sigma->0) = -90.40247571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8367652E-04 (-0.9491669E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0415147 magnetization
Broyden mixing:
rms(total) = 0.53672E-03 rms(broyden)= 0.53662E-03
rms(prec ) = 0.79324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
7.2746 3.7998 2.5136 2.2419 1.2730 1.2730 1.0318 1.0318 1.3731 1.1687
1.1687 0.9397 1.0093 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.72294292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37257593
PAW double counting = 5713.61321775 -5652.15664822
entropy T*S EENTRO = 0.02448791
eigenvalues EBANDS = -560.52372490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39441345 eV
energy without entropy = -90.41890136 energy(sigma->0) = -90.40257609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1239411E-03 (-0.3660845E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0415486 magnetization
Broyden mixing:
rms(total) = 0.75379E-03 rms(broyden)= 0.75304E-03
rms(prec ) = 0.97334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.5388 4.2816 2.6013 2.4262 1.7286 1.1352 1.1352 1.0173 1.0173 1.1599
1.1599 1.1554 1.0912 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.69256131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37126539
PAW double counting = 5713.14876484 -5651.69185463
entropy T*S EENTRO = 0.02452019
eigenvalues EBANDS = -560.55329287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39453740 eV
energy without entropy = -90.41905758 energy(sigma->0) = -90.40271079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2452742E-04 (-0.2798496E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0415666 magnetization
Broyden mixing:
rms(total) = 0.48115E-03 rms(broyden)= 0.48112E-03
rms(prec ) = 0.61911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.6713 4.5904 2.6195 2.6195 2.0044 1.2428 1.2428 1.0182 1.0182 1.1507
1.1507 1.1331 1.1331 0.9315 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.69000973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37120504
PAW double counting = 5713.11271610 -5651.65576087
entropy T*S EENTRO = 0.02447783
eigenvalues EBANDS = -560.55581129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39456192 eV
energy without entropy = -90.41903975 energy(sigma->0) = -90.40272120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1736495E-04 (-0.8984259E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0415376 magnetization
Broyden mixing:
rms(total) = 0.16543E-03 rms(broyden)= 0.16440E-03
rms(prec ) = 0.23074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.7084 4.8756 2.8402 2.5526 1.9891 1.1322 1.1322 1.0240 1.0240 1.2085
1.2085 1.1697 1.1697 1.0272 1.0272 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.69201830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37141650
PAW double counting = 5713.14975804 -5651.69285232
entropy T*S EENTRO = 0.02443543
eigenvalues EBANDS = -560.55393963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39457929 eV
energy without entropy = -90.41901472 energy(sigma->0) = -90.40272443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5077404E-05 (-0.1376041E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0415376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.36346980
-Hartree energ DENC = -2850.69365788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37151632
PAW double counting = 5713.19527763 -5651.73836977
entropy T*S EENTRO = 0.02444499
eigenvalues EBANDS = -560.55241665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39458437 eV
energy without entropy = -90.41902936 energy(sigma->0) = -90.40273270
--------------------------------------------------------------------------------------------------------
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 -79.6938 2 -79.5984 3 -79.5894 4 -79.6317 5 -93.1216
6 -93.0724 7 -92.9595 8 -92.6290 9 -39.6443 10 -39.6219
11 -39.6265 12 -39.6721 13 -39.5261 14 -39.4953 15 -39.7070
16 -39.5645 17 -39.5525 18 -44.0045
E-fermi : -5.7734 XC(G=0): -2.6628 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1925 2.00000
2 -23.9696 2.00000
3 -23.6167 2.00000
4 -23.3106 2.00000
5 -14.0723 2.00000
6 -13.2815 2.00000
7 -12.4932 2.00000
8 -11.4848 2.00000
9 -10.4619 2.00000
10 -9.8985 2.00000
11 -9.4243 2.00000
12 -9.1837 2.00000
13 -8.9899 2.00000
14 -8.7609 2.00000
15 -8.2342 2.00000
16 -8.0520 2.00000
17 -7.8397 2.00000
18 -7.5272 2.00000
19 -7.2223 2.00000
20 -6.8954 2.00000
21 -6.6630 2.00000
22 -6.4086 2.00007
23 -6.2845 2.00180
24 -6.0754 2.05438
25 -5.9183 1.93655
26 -0.0770 0.00000
27 0.2065 0.00000
28 0.5764 0.00000
29 0.6323 0.00000
30 0.7394 0.00000
31 1.1463 0.00000
32 1.4474 0.00000
33 1.5261 0.00000
34 1.6480 0.00000
35 1.6813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9702 2.00000
3 -23.6172 2.00000
4 -23.3111 2.00000
5 -14.0725 2.00000
6 -13.2819 2.00000
7 -12.4937 2.00000
8 -11.4853 2.00000
9 -10.4608 2.00000
10 -9.8997 2.00000
11 -9.4262 2.00000
12 -9.1834 2.00000
13 -8.9892 2.00000
14 -8.7617 2.00000
15 -8.2349 2.00000
16 -8.0524 2.00000
17 -7.8404 2.00000
18 -7.5272 2.00000
19 -7.2240 2.00000
20 -6.8970 2.00000
21 -6.6636 2.00000
22 -6.4099 2.00006
23 -6.2859 2.00174
24 -6.0706 2.05654
25 -5.9247 1.95639
26 0.0593 0.00000
27 0.2791 0.00000
28 0.5126 0.00000
29 0.6101 0.00000
30 0.7377 0.00000
31 0.9613 0.00000
32 1.2813 0.00000
33 1.4465 0.00000
34 1.6690 0.00000
35 1.7396 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9703 2.00000
3 -23.6172 2.00000
4 -23.3111 2.00000
5 -14.0722 2.00000
6 -13.2818 2.00000
7 -12.4946 2.00000
8 -11.4855 2.00000
9 -10.4591 2.00000
10 -9.8999 2.00000
11 -9.4272 2.00000
12 -9.1857 2.00000
13 -8.9888 2.00000
14 -8.7580 2.00000
15 -8.2350 2.00000
16 -8.0554 2.00000
17 -7.8417 2.00000
18 -7.5293 2.00000
19 -7.2219 2.00000
20 -6.8993 2.00000
21 -6.6621 2.00000
22 -6.4100 2.00006
23 -6.2796 2.00201
24 -6.0780 2.05323
25 -5.9166 1.93081
26 -0.0368 0.00000
27 0.2617 0.00000
28 0.4964 0.00000
29 0.6559 0.00000
30 0.9245 0.00000
31 1.0355 0.00000
32 1.1249 0.00000
33 1.5754 0.00000
34 1.6132 0.00000
35 1.7017 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9702 2.00000
3 -23.6172 2.00000
4 -23.3110 2.00000
5 -14.0726 2.00000
6 -13.2816 2.00000
7 -12.4939 2.00000
8 -11.4854 2.00000
9 -10.4619 2.00000
10 -9.8990 2.00000
11 -9.4251 2.00000
12 -9.1850 2.00000
13 -8.9885 2.00000
14 -8.7628 2.00000
15 -8.2327 2.00000
16 -8.0542 2.00000
17 -7.8399 2.00000
18 -7.5280 2.00000
19 -7.2248 2.00000
20 -6.8955 2.00000
21 -6.6623 2.00000
22 -6.4093 2.00007
23 -6.2857 2.00175
24 -6.0766 2.05385
25 -5.9191 1.93890
26 -0.0301 0.00000
27 0.2262 0.00000
28 0.5230 0.00000
29 0.6796 0.00000
30 0.7635 0.00000
31 1.0981 0.00000
32 1.2671 0.00000
33 1.5196 0.00000
34 1.5299 0.00000
35 1.7539 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9702 2.00000
3 -23.6171 2.00000
4 -23.3111 2.00000
5 -14.0722 2.00000
6 -13.2817 2.00000
7 -12.4947 2.00000
8 -11.4857 2.00000
9 -10.4577 2.00000
10 -9.9005 2.00000
11 -9.4287 2.00000
12 -9.1849 2.00000
13 -8.9876 2.00000
14 -8.7585 2.00000
15 -8.2352 2.00000
16 -8.0553 2.00000
17 -7.8419 2.00000
18 -7.5287 2.00000
19 -7.2227 2.00000
20 -6.9001 2.00000
21 -6.6618 2.00000
22 -6.4103 2.00006
23 -6.2802 2.00198
24 -6.0723 2.05576
25 -5.9222 1.94863
26 0.0834 0.00000
27 0.3075 0.00000
28 0.5308 0.00000
29 0.6366 0.00000
30 0.8100 0.00000
31 1.0196 0.00000
32 1.1930 0.00000
33 1.3503 0.00000
34 1.4474 0.00000
35 1.6684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9701 2.00000
3 -23.6173 2.00000
4 -23.3111 2.00000
5 -14.0723 2.00000
6 -13.2815 2.00000
7 -12.4949 2.00000
8 -11.4855 2.00000
9 -10.4587 2.00000
10 -9.8999 2.00000
11 -9.4276 2.00000
12 -9.1866 2.00000
13 -8.9866 2.00000
14 -8.7595 2.00000
15 -8.2329 2.00000
16 -8.0570 2.00000
17 -7.8412 2.00000
18 -7.5295 2.00000
19 -7.2236 2.00000
20 -6.8986 2.00000
21 -6.6606 2.00000
22 -6.4101 2.00006
23 -6.2800 2.00199
24 -6.0784 2.05304
25 -5.9165 1.93047
26 -0.0261 0.00000
27 0.2680 0.00000
28 0.5775 0.00000
29 0.6715 0.00000
30 0.8495 0.00000
31 1.0489 0.00000
32 1.2722 0.00000
33 1.3750 0.00000
34 1.5487 0.00000
35 1.6380 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9702 2.00000
3 -23.6171 2.00000
4 -23.3111 2.00000
5 -14.0726 2.00000
6 -13.2816 2.00000
7 -12.4940 2.00000
8 -11.4853 2.00000
9 -10.4605 2.00000
10 -9.8996 2.00000
11 -9.4265 2.00000
12 -9.1842 2.00000
13 -8.9873 2.00000
14 -8.7630 2.00000
15 -8.2329 2.00000
16 -8.0541 2.00000
17 -7.8400 2.00000
18 -7.5272 2.00000
19 -7.2257 2.00000
20 -6.8962 2.00000
21 -6.6624 2.00000
22 -6.4100 2.00006
23 -6.2863 2.00173
24 -6.0707 2.05648
25 -5.9249 1.95672
26 0.0629 0.00000
27 0.2919 0.00000
28 0.5614 0.00000
29 0.6437 0.00000
30 0.8053 0.00000
31 1.0349 0.00000
32 1.2389 0.00000
33 1.3682 0.00000
34 1.4769 0.00000
35 1.6673 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1925 2.00000
2 -23.9698 2.00000
3 -23.6168 2.00000
4 -23.3106 2.00000
5 -14.0721 2.00000
6 -13.2812 2.00000
7 -12.4947 2.00000
8 -11.4852 2.00000
9 -10.4570 2.00000
10 -9.9003 2.00000
11 -9.4287 2.00000
12 -9.1854 2.00000
13 -8.9853 2.00000
14 -8.7594 2.00000
15 -8.2326 2.00000
16 -8.0565 2.00000
17 -7.8411 2.00000
18 -7.5280 2.00000
19 -7.2240 2.00000
20 -6.8988 2.00000
21 -6.6600 2.00000
22 -6.4101 2.00006
23 -6.2801 2.00199
24 -6.0721 2.05586
25 -5.9216 1.94688
26 0.0789 0.00000
27 0.3103 0.00000
28 0.5510 0.00000
29 0.6697 0.00000
30 0.9026 0.00000
31 1.0930 0.00000
32 1.2207 0.00000
33 1.3503 0.00000
34 1.3947 0.00000
35 1.6854 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
13.683 -16.766 -0.031 -0.013 0.006 0.039 0.017 -0.008
-16.766 20.573 0.039 0.017 -0.008 -0.050 -0.021 0.010
-0.031 0.039 -10.250 0.027 -0.049 12.661 -0.036 0.066
-0.013 0.017 0.027 -10.259 0.067 -0.036 12.673 -0.089
0.006 -0.008 -0.049 0.067 -10.335 0.066 -0.089 12.774
0.039 -0.050 12.661 -0.036 0.066 -15.559 0.048 -0.088
0.017 -0.021 -0.036 12.673 -0.089 0.048 -15.575 0.120
-0.008 0.010 0.066 -0.089 12.774 -0.088 0.120 -15.711
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.106 0.046 -0.020 0.043 0.019 -0.008
0.581 0.140 0.100 0.043 -0.020 0.019 0.008 -0.004
0.106 0.100 2.282 -0.052 0.099 0.285 -0.036 0.067
0.046 0.043 -0.052 2.306 -0.138 -0.036 0.298 -0.092
-0.020 -0.020 0.099 -0.138 2.451 0.067 -0.092 0.399
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.399 0.019 -0.026 0.074
------------------------ 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 -86.23158 929.37290 35.22007 25.27391 -156.70506 -614.21564
Hartree 672.16202 1372.09598 806.43772 15.40991 -77.15792 -457.77446
E(xc) -204.19049 -203.55113 -204.31529 -0.00316 -0.26288 -0.25280
Local -1167.94519 -2857.74522 -1429.14683 -44.61196 220.43004 1066.73893
n-local 15.57194 16.86486 16.90462 -0.58421 -0.31902 0.76019
augment 7.52193 6.62622 7.60861 0.39024 0.73801 -0.10150
Kinetic 752.51015 725.76519 756.62279 4.00529 13.42385 4.66372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0681540 -3.0381494 -3.1352526 -0.1199658 0.1470283 -0.1815627
in kB -4.9157267 -4.8676541 -5.0232306 -0.1922064 0.2355654 -0.2908957
external PRESSURE = -4.9355371 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
-----------------------------------------------------------------------------------------------
-.416E+02 0.159E+03 0.520E+02 0.441E+02 -.172E+03 -.574E+02 -.255E+01 0.127E+02 0.541E+01 -.182E-03 -.455E-03 0.147E-03
-.152E+02 -.401E+02 0.129E+03 -.828E+00 0.363E+02 -.139E+03 0.160E+02 0.359E+01 0.990E+01 -.558E-03 0.408E-03 -.145E-03
0.487E+02 0.844E+02 -.161E+03 -.426E+02 -.927E+02 0.178E+03 -.602E+01 0.811E+01 -.172E+02 -.792E-03 0.939E-03 0.461E-03
-.114E+02 -.157E+03 -.660E+01 0.498E+02 0.158E+03 0.771E+01 -.384E+02 -.677E+00 -.987E+00 -.583E-03 0.669E-03 0.807E-03
0.988E+02 0.145E+03 0.536E+01 -.101E+03 -.147E+03 -.579E+01 0.240E+01 0.262E+01 0.547E+00 0.581E-04 0.318E-05 0.197E-04
-.157E+03 0.634E+02 0.332E+02 0.161E+03 -.642E+02 -.336E+02 -.406E+01 0.795E+00 0.307E+00 -.260E-03 -.143E-03 0.163E-03
0.971E+02 -.571E+02 -.135E+03 -.993E+02 0.588E+02 0.137E+03 0.214E+01 -.147E+01 -.205E+01 -.462E-03 0.541E-03 0.438E-03
-.487E+02 -.142E+03 0.491E+02 0.499E+02 0.146E+03 -.491E+02 -.115E+01 -.339E+01 0.110E+00 -.214E-03 0.229E-03 0.361E-04
0.449E+01 0.455E+02 -.203E+02 -.420E+01 -.483E+02 0.217E+02 -.297E+00 0.283E+01 -.141E+01 -.588E-04 -.131E-03 0.555E-04
0.440E+02 0.154E+02 0.271E+02 -.464E+02 -.153E+02 -.290E+02 0.248E+01 -.703E-01 0.188E+01 -.844E-04 0.297E-04 0.332E-04
-.294E+02 0.283E+02 0.363E+02 0.307E+02 -.301E+02 -.388E+02 -.121E+01 0.171E+01 0.245E+01 0.488E-04 -.801E-04 -.471E-04
-.451E+02 0.117E+01 -.269E+02 0.473E+02 -.635E+00 0.292E+02 -.212E+01 -.520E+00 -.228E+01 0.102E-03 0.225E-04 0.112E-03
0.495E+02 -.840E+01 -.124E+02 -.525E+02 0.860E+01 0.124E+02 0.307E+01 -.225E+00 0.526E-01 0.307E-04 0.813E-04 0.667E-04
-.645E+01 -.150E+02 -.471E+02 0.766E+01 0.157E+02 0.499E+02 -.123E+01 -.688E+00 -.286E+01 -.955E-04 0.846E-04 -.149E-04
0.240E+02 -.303E+02 0.210E+02 -.268E+02 0.318E+02 -.219E+02 0.264E+01 -.149E+01 0.804E+00 -.754E-04 0.623E-04 0.156E-04
-.298E+02 -.186E+02 0.301E+02 0.319E+02 0.191E+02 -.324E+02 -.214E+01 -.540E+00 0.218E+01 0.213E-04 0.653E-04 -.774E-04
-.244E+02 -.285E+02 -.238E+02 0.254E+02 0.296E+02 0.266E+02 -.103E+01 -.110E+01 -.274E+01 -.533E-04 0.667E-04 0.726E-04
0.684E+02 -.626E+02 0.507E+02 -.738E+02 0.668E+02 -.554E+02 0.540E+01 -.425E+01 0.468E+01 -.129E-03 0.769E-04 0.717E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.179E+02 0.124E+01 -.426E-13 0.711E-13 -.782E-13 -.260E+02 0.179E+02 -.125E+01 -.329E-02 0.247E-02 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60123 2.61608 4.93494 -0.052351 -0.002581 -0.009865
5.29760 4.93315 3.72790 -0.017245 -0.175193 -0.008366
3.07871 3.49724 7.00400 0.076745 -0.215675 -0.220115
3.24254 6.09629 6.18607 -0.017220 -0.059011 0.117243
3.24954 2.35860 5.82333 -0.065059 0.114694 0.121317
5.83323 3.50027 4.31788 -0.132831 0.019411 -0.029946
2.62262 5.04199 7.31549 -0.124924 0.193447 0.079066
5.57808 6.55306 3.63699 0.112894 0.056061 0.095186
3.38510 1.03084 6.48508 -0.003878 0.078041 -0.012295
2.05739 2.39659 4.91961 0.094039 0.005359 0.023564
6.39645 2.71488 3.19622 0.076623 -0.054938 -0.066646
6.83464 3.74946 5.38872 0.058083 0.013293 0.059565
1.12875 5.15703 7.28116 0.093045 -0.032668 0.036024
3.19537 5.36719 8.65017 -0.031791 0.013181 -0.088028
4.32260 7.24881 3.26306 -0.139113 0.015970 -0.022568
6.60572 6.81022 2.59039 0.041531 0.025705 -0.082425
6.08023 7.07636 4.93742 0.016650 0.022893 0.046428
2.59108 6.57712 5.65217 0.014801 -0.017990 -0.038138
-----------------------------------------------------------------------------------
total drift: 0.013659 -0.000984 -0.007900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3945843653 eV
energy without entropy= -90.4190293573 energy(sigma->0) = -90.40273270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.234 2.974 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.245 2.943 0.011 4.199
5 0.669 0.951 0.305 1.926
6 0.670 0.961 0.312 1.942
7 0.674 0.958 0.297 1.929
8 0.688 0.983 0.205 1.876
9 0.152 0.001 0.000 0.152
10 0.151 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 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 161.742
User time (sec): 160.930
System time (sec): 0.812
Elapsed time (sec): 161.917
Maximum memory used (kb): 888632.
Average memory used (kb): N/A
Minor page faults: 132317
Major page faults: 0
Voluntary context switches: 3704