iterations/neb0_image06_iter105_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 01:22:32
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 0.470 0.225 0.492- 5 1.64 6 1.65
2 0.553 0.473 0.410- 6 1.63 8 1.63
3 0.324 0.353 0.678- 7 1.64 5 1.65
4 0.358 0.582 0.537- 7 1.65 8 1.69
5 0.330 0.223 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.295 0.514 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.495 0.621 0.445- 17 1.49 16 1.50 2 1.63 4 1.69
9 0.327 0.099 0.659- 5 1.48
10 0.215 0.229 0.484- 5 1.49
11 0.653 0.266 0.322- 6 1.48
12 0.695 0.324 0.560- 6 1.49
13 0.148 0.540 0.668- 7 1.49
14 0.359 0.575 0.793- 7 1.49
15 0.371 0.801 0.450-
16 0.498 0.679 0.307- 8 1.50
17 0.592 0.697 0.531- 8 1.49
18 0.329 0.752 0.496-
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)
0.470134610 0.224737750 0.491650650
0.552966900 0.472757890 0.409981540
0.324145200 0.352727810 0.678205930
0.358341560 0.581920320 0.536600870
0.330448930 0.222628620 0.577370280
0.597009610 0.320659270 0.447885060
0.294610970 0.514472540 0.673161600
0.495326850 0.621311980 0.445489170
0.327382410 0.098585640 0.658950090
0.214753010 0.228927800 0.484091980
0.652973750 0.266253590 0.322318020
0.694943870 0.324278390 0.560422040
0.147710120 0.539829650 0.668474640
0.358914610 0.574869280 0.793106550
0.370747910 0.800573980 0.449934140
0.498408120 0.678970570 0.307089920
0.591831250 0.697145420 0.530803980
0.329436400 0.751867470 0.495521530
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)
0.47013461 0.22473775 0.49165065
0.55296690 0.47275789 0.40998154
0.32414520 0.35272781 0.67820593
0.35834156 0.58192032 0.53660087
0.33044893 0.22262862 0.57737028
0.59700961 0.32065927 0.44788506
0.29461097 0.51447254 0.67316160
0.49532685 0.62131198 0.44548917
0.32738241 0.09858564 0.65895009
0.21475301 0.22892780 0.48409198
0.65297375 0.26625359 0.32231802
0.69494387 0.32427839 0.56042204
0.14771012 0.53982965 0.66847464
0.35891461 0.57486928 0.79310655
0.37074791 0.80057398 0.44993414
0.49840812 0.67897057 0.30708992
0.59183125 0.69714542 0.53080398
0.32943640 0.75186747 0.49552153
position of ions in cartesian coordinates (Angst):
4.70134610 2.24737750 4.91650650
5.52966900 4.72757890 4.09981540
3.24145200 3.52727810 6.78205930
3.58341560 5.81920320 5.36600870
3.30448930 2.22628620 5.77370280
5.97009610 3.20659270 4.47885060
2.94610970 5.14472540 6.73161600
4.95326850 6.21311980 4.45489170
3.27382410 0.98585640 6.58950090
2.14753010 2.28927800 4.84091980
6.52973750 2.66253590 3.22318020
6.94943870 3.24278390 5.60422040
1.47710120 5.39829650 6.68474640
3.58914610 5.74869280 7.93106550
3.70747910 8.00573980 4.49934140
4.98408120 6.78970570 3.07089920
5.91831250 6.97145420 5.30803980
3.29436400 7.51867470 4.95521530
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
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) : 0.3754789E+03 (-0.1431050E+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 = 1144.90290747
-Hartree energ DENC = -2935.07150356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58911024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00206399
eigenvalues EBANDS = -267.66852085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.47887528 eV
energy without entropy = 375.47681129 energy(sigma->0) = 375.47818728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717068E+03 (-0.3597544E+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 = 1144.90290747
-Hartree energ DENC = -2935.07150356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58911024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00506002
eigenvalues EBANDS = -639.37831166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77208051 eV
energy without entropy = 3.76702048 energy(sigma->0) = 3.77039383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9925324E+02 (-0.9892666E+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 = 1144.90290747
-Hartree energ DENC = -2935.07150356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58911024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564797
eigenvalues EBANDS = -738.64213979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48115968 eV
energy without entropy = -95.49680765 energy(sigma->0) = -95.48637567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4760612E+01 (-0.4749375E+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 = 1144.90290747
-Hartree energ DENC = -2935.07150356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58911024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02027954
eigenvalues EBANDS = -743.40738313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24177145 eV
energy without entropy = -100.26205099 energy(sigma->0) = -100.24853130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9787254E-01 (-0.9782374E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6990058 magnetization
Broyden mixing:
rms(total) = 0.22589E+01 rms(broyden)= 0.22580E+01
rms(prec ) = 0.27610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -2935.07150356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58911024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990482
eigenvalues EBANDS = -743.50488095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33964399 eV
energy without entropy = -100.35954881 energy(sigma->0) = -100.34627893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8593013E+01 (-0.3075518E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1336920 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11765E+01
rms(prec ) = 0.13080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3037.45353802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30111903
PAW double counting = 3144.95381259 -3083.33582419
entropy T*S EENTRO = 0.02524896
eigenvalues EBANDS = -637.77550848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74663144 eV
energy without entropy = -91.77188040 energy(sigma->0) = -91.75504776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8284740E+00 (-0.1710452E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0437836 magnetization
Broyden mixing:
rms(total) = 0.48044E+00 rms(broyden)= 0.48037E+00
rms(prec ) = 0.58510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1241 1.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3064.53390553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42600853
PAW double counting = 4837.52275204 -4776.02888147
entropy T*S EENTRO = 0.02473843
eigenvalues EBANDS = -611.86692813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91815747 eV
energy without entropy = -90.94289590 energy(sigma->0) = -90.92640361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3792748E+00 (-0.5273196E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0637344 magnetization
Broyden mixing:
rms(total) = 0.16503E+00 rms(broyden)= 0.16502E+00
rms(prec ) = 0.22649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1899 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3080.36119203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67496143
PAW double counting = 5584.25277939 -5522.76132143
entropy T*S EENTRO = 0.02102471
eigenvalues EBANDS = -596.90319338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53888264 eV
energy without entropy = -90.55990735 energy(sigma->0) = -90.54589088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8981806E-01 (-0.1303584E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0659704 magnetization
Broyden mixing:
rms(total) = 0.42082E-01 rms(broyden)= 0.42061E-01
rms(prec ) = 0.86893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
2.4052 1.0958 1.0958 1.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3096.69989901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67710599
PAW double counting = 5885.55276468 -5824.11357418
entropy T*S EENTRO = 0.01838597
eigenvalues EBANDS = -581.42190669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44906458 eV
energy without entropy = -90.46745054 energy(sigma->0) = -90.45519323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9630871E-02 (-0.4477660E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0561462 magnetization
Broyden mixing:
rms(total) = 0.30616E-01 rms(broyden)= 0.30604E-01
rms(prec ) = 0.54926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
2.4704 2.4704 0.9526 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3106.34048992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05429361
PAW double counting = 5899.04364672 -5837.61725723
entropy T*S EENTRO = 0.01704449
eigenvalues EBANDS = -572.13473005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43943371 eV
energy without entropy = -90.45647820 energy(sigma->0) = -90.44511521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4593411E-02 (-0.1379618E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0637074 magnetization
Broyden mixing:
rms(total) = 0.17140E-01 rms(broyden)= 0.17130E-01
rms(prec ) = 0.32205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
2.6497 2.2262 0.9618 1.2976 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3108.09917773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97730600
PAW double counting = 5812.47344835 -5750.99979709
entropy T*S EENTRO = 0.01672029
eigenvalues EBANDS = -570.35058559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44402712 eV
energy without entropy = -90.46074741 energy(sigma->0) = -90.44960055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1568993E-02 (-0.2277884E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0627362 magnetization
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11724E-01
rms(prec ) = 0.22667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
3.2371 2.6579 1.5393 0.9570 1.2605 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3110.43240758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06668199
PAW double counting = 5834.44258425 -5772.97173734
entropy T*S EENTRO = 0.01608581
eigenvalues EBANDS = -568.10486191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44559611 eV
energy without entropy = -90.46168192 energy(sigma->0) = -90.45095805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.4762086E-02 (-0.3845637E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0592374 magnetization
Broyden mixing:
rms(total) = 0.72406E-02 rms(broyden)= 0.72325E-02
rms(prec ) = 0.12096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
3.6665 2.5644 2.0851 0.9255 1.1184 1.1184 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3112.70899570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09803538
PAW double counting = 5835.21273374 -5773.73802074
entropy T*S EENTRO = 0.01502243
eigenvalues EBANDS = -565.86719197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45035820 eV
energy without entropy = -90.46538063 energy(sigma->0) = -90.45536568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1603396E-02 (-0.6784326E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0602656 magnetization
Broyden mixing:
rms(total) = 0.53244E-02 rms(broyden)= 0.53239E-02
rms(prec ) = 0.87805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
4.0208 2.4730 2.4730 1.0394 1.0394 1.1653 1.1653 0.9571 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.12871598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10388562
PAW double counting = 5836.39073263 -5774.91297239
entropy T*S EENTRO = 0.01507646
eigenvalues EBANDS = -565.45802660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45196159 eV
energy without entropy = -90.46703805 energy(sigma->0) = -90.45698708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2683946E-02 (-0.7404916E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0598058 magnetization
Broyden mixing:
rms(total) = 0.37671E-02 rms(broyden)= 0.37645E-02
rms(prec ) = 0.58808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
5.6513 2.6852 2.3057 1.6496 1.0795 1.0795 1.1042 1.1042 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.66739455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11893342
PAW double counting = 5842.81472876 -5781.34105664
entropy T*S EENTRO = 0.01524495
eigenvalues EBANDS = -564.93316014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45464554 eV
energy without entropy = -90.46989049 energy(sigma->0) = -90.45972719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1580387E-02 (-0.2412484E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0605999 magnetization
Broyden mixing:
rms(total) = 0.31405E-02 rms(broyden)= 0.31398E-02
rms(prec ) = 0.44119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
5.9761 2.7494 2.5080 1.7011 1.0445 1.0445 1.0982 1.0982 1.0204 1.0204
0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.59445711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10254543
PAW double counting = 5836.45266620 -5774.97776146
entropy T*S EENTRO = 0.01521826
eigenvalues EBANDS = -564.99249592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45622593 eV
energy without entropy = -90.47144419 energy(sigma->0) = -90.46129868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.6911673E-03 (-0.1254544E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0606437 magnetization
Broyden mixing:
rms(total) = 0.12451E-02 rms(broyden)= 0.12436E-02
rms(prec ) = 0.20641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.3158 2.6722 2.6722 1.1223 1.1223 1.6175 1.4651 1.1586 1.1586 1.0777
0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.62780106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10221320
PAW double counting = 5837.57584977 -5776.10096145
entropy T*S EENTRO = 0.01503984
eigenvalues EBANDS = -564.95931606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45691709 eV
energy without entropy = -90.47195693 energy(sigma->0) = -90.46193037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.6669563E-03 (-0.1189968E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0605127 magnetization
Broyden mixing:
rms(total) = 0.12009E-02 rms(broyden)= 0.12000E-02
rms(prec ) = 0.15952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.3286 3.6143 2.6160 2.1213 1.0779 1.0779 1.4120 1.1112 1.1112 0.9012
0.8910 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.56585847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09861352
PAW double counting = 5838.09699488 -5776.62251253
entropy T*S EENTRO = 0.01499060
eigenvalues EBANDS = -565.01787072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45758405 eV
energy without entropy = -90.47257465 energy(sigma->0) = -90.46258092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1150259E-03 (-0.1020427E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0605710 magnetization
Broyden mixing:
rms(total) = 0.10813E-02 rms(broyden)= 0.10812E-02
rms(prec ) = 0.13651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
7.4317 3.7786 2.6337 2.1525 1.4756 0.9817 0.9817 1.0646 1.0646 1.1229
1.1229 0.9283 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.54815964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09670109
PAW double counting = 5837.70221086 -5776.22749718
entropy T*S EENTRO = 0.01498683
eigenvalues EBANDS = -565.03399969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45769908 eV
energy without entropy = -90.47268590 energy(sigma->0) = -90.46269469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.7097220E-04 (-0.1914389E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0607098 magnetization
Broyden mixing:
rms(total) = 0.83914E-03 rms(broyden)= 0.83872E-03
rms(prec ) = 0.10533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
7.5590 4.0346 2.5521 2.5521 1.6700 1.1513 1.1513 0.9890 0.9890 1.1005
1.1005 1.0529 1.0529 0.8973 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.52926421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09580092
PAW double counting = 5837.46488946 -5775.98998099
entropy T*S EENTRO = 0.01500496
eigenvalues EBANDS = -565.05227885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45777005 eV
energy without entropy = -90.47277501 energy(sigma->0) = -90.46277170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6692996E-04 (-0.1007881E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0606322 magnetization
Broyden mixing:
rms(total) = 0.59364E-03 rms(broyden)= 0.59353E-03
rms(prec ) = 0.75175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
7.7343 4.4510 2.6641 2.6641 1.9211 1.1271 1.1271 1.4200 1.1384 1.1384
1.0002 1.0002 0.9321 0.9321 0.8711 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.51804483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09557762
PAW double counting = 5837.56894041 -5776.09427066
entropy T*S EENTRO = 0.01502871
eigenvalues EBANDS = -565.06312689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45783698 eV
energy without entropy = -90.47286569 energy(sigma->0) = -90.46284655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1796129E-04 (-0.6781992E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0606154 magnetization
Broyden mixing:
rms(total) = 0.50086E-03 rms(broyden)= 0.50068E-03
rms(prec ) = 0.62945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
7.8368 4.5864 2.6003 2.6003 2.0507 1.6041 1.1070 1.1070 1.0520 1.0520
1.1250 1.1250 1.0772 1.0772 0.9049 0.9049 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.52399021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09605177
PAW double counting = 5837.79113837 -5776.31647103
entropy T*S EENTRO = 0.01504502
eigenvalues EBANDS = -565.05768753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45785494 eV
energy without entropy = -90.47289995 energy(sigma->0) = -90.46286994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.6458836E-05 (-0.2630131E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0606154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.90290747
-Hartree energ DENC = -3113.52985286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09643785
PAW double counting = 5837.84160380 -5776.36697691
entropy T*S EENTRO = 0.01502796
eigenvalues EBANDS = -565.05215990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45786140 eV
energy without entropy = -90.47288936 energy(sigma->0) = -90.46287072
--------------------------------------------------------------------------------------------------------
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 -79.6359 2 -79.5054 3 -79.6923 4 -79.6558 5 -93.0947
6 -92.9879 7 -93.1804 8 -93.3290 9 -39.6888 10 -39.6227
11 -39.5256 12 -39.5760 13 -39.7107 14 -39.7101 15 -40.5997
16 -39.7672 17 -39.6880 18 -41.0791
E-fermi : -5.6480 XC(G=0): -2.5621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2812 2.00000
2 -23.7730 2.00000
3 -23.6813 2.00000
4 -23.1412 2.00000
5 -14.3116 2.00000
6 -13.1136 2.00000
7 -12.9932 2.00000
8 -11.2569 2.00000
9 -10.7497 2.00000
10 -9.9127 2.00000
11 -9.5937 2.00000
12 -9.2433 2.00000
13 -9.1443 2.00000
14 -8.8129 2.00000
15 -8.5211 2.00000
16 -8.4232 2.00000
17 -8.0713 2.00000
18 -7.5209 2.00000
19 -7.4420 2.00000
20 -7.0829 2.00000
21 -6.9584 2.00000
22 -6.4055 2.00000
23 -6.1926 2.00081
24 -6.0699 2.01104
25 -5.8134 1.99329
26 0.0388 0.00000
27 0.2475 0.00000
28 0.4490 0.00000
29 0.6465 0.00000
30 0.8578 0.00000
31 1.3263 0.00000
32 1.4156 0.00000
33 1.4540 0.00000
34 1.5998 0.00000
35 1.7177 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2815 2.00000
2 -23.7736 2.00000
3 -23.6818 2.00000
4 -23.1417 2.00000
5 -14.3118 2.00000
6 -13.1140 2.00000
7 -12.9935 2.00000
8 -11.2575 2.00000
9 -10.7499 2.00000
10 -9.9119 2.00000
11 -9.5951 2.00000
12 -9.2439 2.00000
13 -9.1458 2.00000
14 -8.8123 2.00000
15 -8.5222 2.00000
16 -8.4232 2.00000
17 -8.0717 2.00000
18 -7.5217 2.00000
19 -7.4431 2.00000
20 -7.0837 2.00000
21 -6.9595 2.00000
22 -6.4064 2.00000
23 -6.1932 2.00080
24 -6.0697 2.01108
25 -5.8169 2.00115
26 0.2065 0.00000
27 0.2609 0.00000
28 0.4265 0.00000
29 0.6878 0.00000
30 0.8177 0.00000
31 1.0085 0.00000
32 1.3753 0.00000
33 1.4038 0.00000
34 1.5950 0.00000
35 1.7468 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2816 2.00000
2 -23.7736 2.00000
3 -23.6817 2.00000
4 -23.1417 2.00000
5 -14.3102 2.00000
6 -13.1190 2.00000
7 -12.9935 2.00000
8 -11.2468 2.00000
9 -10.7450 2.00000
10 -9.9310 2.00000
11 -9.5985 2.00000
12 -9.2557 2.00000
13 -9.1444 2.00000
14 -8.8138 2.00000
15 -8.5152 2.00000
16 -8.3930 2.00000
17 -8.0844 2.00000
18 -7.5154 2.00000
19 -7.4332 2.00000
20 -7.0876 2.00000
21 -6.9574 2.00000
22 -6.4121 2.00000
23 -6.2076 2.00055
24 -6.0809 2.00906
25 -5.8062 1.97555
26 0.1439 0.00000
27 0.3217 0.00000
28 0.4930 0.00000
29 0.5956 0.00000
30 0.9481 0.00000
31 1.2347 0.00000
32 1.3044 0.00000
33 1.4301 0.00000
34 1.6273 0.00000
35 1.7015 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2816 2.00000
2 -23.7735 2.00000
3 -23.6817 2.00000
4 -23.1417 2.00000
5 -14.3118 2.00000
6 -13.1139 2.00000
7 -12.9935 2.00000
8 -11.2574 2.00000
9 -10.7501 2.00000
10 -9.9131 2.00000
11 -9.5942 2.00000
12 -9.2439 2.00000
13 -9.1456 2.00000
14 -8.8130 2.00000
15 -8.5204 2.00000
16 -8.4236 2.00000
17 -8.0724 2.00000
18 -7.5216 2.00000
19 -7.4429 2.00000
20 -7.0843 2.00000
21 -6.9573 2.00000
22 -6.4064 2.00000
23 -6.1950 2.00076
24 -6.0705 2.01092
25 -5.8149 1.99678
26 0.1842 0.00000
27 0.2373 0.00000
28 0.5117 0.00000
29 0.6255 0.00000
30 0.8238 0.00000
31 0.8721 0.00000
32 1.3599 0.00000
33 1.5483 0.00000
34 1.6863 0.00000
35 1.7411 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2815 2.00000
2 -23.7736 2.00000
3 -23.6817 2.00000
4 -23.1416 2.00000
5 -14.3102 2.00000
6 -13.1191 2.00000
7 -12.9935 2.00000
8 -11.2467 2.00000
9 -10.7445 2.00000
10 -9.9299 2.00000
11 -9.5994 2.00000
12 -9.2559 2.00000
13 -9.1454 2.00000
14 -8.8128 2.00000
15 -8.5157 2.00000
16 -8.3925 2.00000
17 -8.0845 2.00000
18 -7.5152 2.00000
19 -7.4337 2.00000
20 -7.0877 2.00000
21 -6.9579 2.00000
22 -6.4116 2.00000
23 -6.2077 2.00055
24 -6.0797 2.00926
25 -5.8090 1.98270
26 0.2928 0.00000
27 0.3691 0.00000
28 0.5653 0.00000
29 0.6108 0.00000
30 0.8847 0.00000
31 0.9452 0.00000
32 1.3428 0.00000
33 1.4197 0.00000
34 1.4787 0.00000
35 1.6453 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2816 2.00000
2 -23.7736 2.00000
3 -23.6817 2.00000
4 -23.1417 2.00000
5 -14.3102 2.00000
6 -13.1191 2.00000
7 -12.9934 2.00000
8 -11.2467 2.00000
9 -10.7448 2.00000
10 -9.9311 2.00000
11 -9.5985 2.00000
12 -9.2559 2.00000
13 -9.1453 2.00000
14 -8.8136 2.00000
15 -8.5139 2.00000
16 -8.3931 2.00000
17 -8.0850 2.00000
18 -7.5153 2.00000
19 -7.4331 2.00000
20 -7.0878 2.00000
21 -6.9556 2.00000
22 -6.4120 2.00000
23 -6.2089 2.00053
24 -6.0807 2.00909
25 -5.8070 1.97766
26 0.2448 0.00000
27 0.3922 0.00000
28 0.4360 0.00000
29 0.6378 0.00000
30 0.9461 0.00000
31 1.0235 0.00000
32 1.2733 0.00000
33 1.4348 0.00000
34 1.5977 0.00000
35 1.6408 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2815 2.00000
2 -23.7734 2.00000
3 -23.6818 2.00000
4 -23.1418 2.00000
5 -14.3118 2.00000
6 -13.1139 2.00000
7 -12.9935 2.00000
8 -11.2575 2.00000
9 -10.7498 2.00000
10 -9.9118 2.00000
11 -9.5951 2.00000
12 -9.2440 2.00000
13 -9.1467 2.00000
14 -8.8121 2.00000
15 -8.5208 2.00000
16 -8.4231 2.00000
17 -8.0723 2.00000
18 -7.5218 2.00000
19 -7.4432 2.00000
20 -7.0843 2.00000
21 -6.9578 2.00000
22 -6.4061 2.00000
23 -6.1947 2.00077
24 -6.0694 2.01114
25 -5.8177 2.00301
26 0.2156 0.00000
27 0.2888 0.00000
28 0.5618 0.00000
29 0.7118 0.00000
30 0.8269 0.00000
31 0.9621 0.00000
32 1.2283 0.00000
33 1.3959 0.00000
34 1.5323 0.00000
35 1.6415 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2811 2.00000
2 -23.7732 2.00000
3 -23.6814 2.00000
4 -23.1413 2.00000
5 -14.3101 2.00000
6 -13.1189 2.00000
7 -12.9932 2.00000
8 -11.2462 2.00000
9 -10.7441 2.00000
10 -9.9295 2.00000
11 -9.5992 2.00000
12 -9.2557 2.00000
13 -9.1459 2.00000
14 -8.8122 2.00000
15 -8.5141 2.00000
16 -8.3921 2.00000
17 -8.0846 2.00000
18 -7.5147 2.00000
19 -7.4329 2.00000
20 -7.0874 2.00000
21 -6.9558 2.00000
22 -6.4111 2.00000
23 -6.2086 2.00054
24 -6.0790 2.00939
25 -5.8093 1.98355
26 0.3002 0.00000
27 0.4287 0.00000
28 0.5531 0.00000
29 0.6368 0.00000
30 0.9763 0.00000
31 1.0454 0.00000
32 1.2412 0.00000
33 1.3115 0.00000
34 1.5633 0.00000
35 1.6141 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
13.671 -16.750 -0.044 -0.021 0.008 0.055 0.026 -0.010
-16.750 20.552 0.055 0.026 -0.010 -0.070 -0.033 0.013
-0.044 0.055 -10.244 0.014 -0.042 12.653 -0.019 0.056
-0.021 0.026 0.014 -10.239 0.060 -0.019 12.647 -0.080
0.008 -0.010 -0.042 0.060 -10.331 0.056 -0.080 12.770
0.055 -0.070 12.653 -0.019 0.056 -15.548 0.025 -0.075
0.026 -0.033 -0.019 12.647 -0.080 0.025 -15.539 0.108
-0.010 0.013 0.056 -0.080 12.770 -0.075 0.108 -15.705
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.152 0.073 -0.029 0.062 0.029 -0.011
0.572 0.140 0.143 0.067 -0.026 0.028 0.013 -0.005
0.152 0.143 2.272 -0.031 0.079 0.287 -0.020 0.057
0.073 0.067 -0.031 2.288 -0.118 -0.020 0.284 -0.082
-0.029 -0.026 0.079 -0.118 2.454 0.057 -0.082 0.407
0.062 0.028 0.287 -0.020 0.057 0.041 -0.006 0.016
0.029 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.011 -0.005 0.057 -0.082 0.407 0.016 -0.023 0.076
------------------------ 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 84.92514 1301.02879 -241.05310 -66.52504 -109.23926 -731.01452
Hartree 809.35921 1721.70786 582.47310 -55.59644 -69.59302 -481.45453
E(xc) -204.68457 -203.90975 -205.01278 -0.10242 -0.19045 -0.65559
Local -1473.52451 -3579.49691 -931.24528 122.68837 174.02177 1190.18670
n-local 13.30157 14.59825 15.89057 1.20455 0.11596 0.34290
augment 7.82757 6.84350 7.84282 -0.20299 0.15559 0.69672
Kinetic 751.95640 732.63546 759.48125 -4.09691 5.21815 22.85391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3061171 0.9402633 -4.0903602 -2.6308768 0.4887413 0.9555956
in kB -5.2969859 1.5064685 -6.5534823 -4.2151312 0.7830502 1.5310336
external PRESSURE = -3.4479999 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.195E+03 0.661E+02 0.484E+02 -.213E+03 -.747E+02 -.321E+01 0.179E+02 0.843E+01 -.223E-03 -.412E-03 0.126E-03
-.130E+03 -.387E+02 0.153E+03 0.133E+03 0.399E+02 -.169E+03 -.222E+01 -.157E+01 0.159E+02 -.219E-03 0.148E-03 0.525E-03
0.717E+02 0.676E+02 -.200E+03 -.669E+02 -.738E+02 0.221E+03 -.479E+01 0.627E+01 -.202E+02 -.184E-03 0.244E-03 0.379E-03
0.109E+03 -.125E+03 0.187E+02 -.120E+03 0.130E+03 -.280E+02 0.117E+02 -.476E+01 0.919E+01 -.689E-03 0.861E-03 0.369E-03
0.117E+03 0.146E+03 -.110E+02 -.120E+03 -.148E+03 0.105E+02 0.244E+01 0.192E+01 0.540E+00 -.486E-03 0.167E-03 0.554E-03
-.170E+03 0.762E+02 0.373E+02 0.173E+03 -.764E+02 -.382E+02 -.344E+01 -.509E-02 0.809E+00 0.511E-03 -.115E-02 0.366E-03
0.106E+03 -.861E+02 -.138E+03 -.108E+03 0.877E+02 0.141E+03 0.161E+01 -.150E+01 -.261E+01 0.816E-04 0.702E-04 -.236E-03
-.632E+02 -.165E+03 0.639E+02 0.699E+02 0.165E+03 -.654E+02 -.656E+01 -.342E+00 0.188E+01 -.119E-02 0.144E-02 0.743E-03
0.109E+02 0.424E+02 -.271E+02 -.109E+02 -.451E+02 0.289E+02 0.650E-01 0.268E+01 -.176E+01 -.655E-04 -.986E-04 0.329E-04
0.459E+02 0.154E+02 0.276E+02 -.484E+02 -.153E+02 -.296E+02 0.246E+01 -.130E+00 0.198E+01 -.370E-04 -.147E-04 0.272E-04
-.309E+02 0.229E+02 0.418E+02 0.322E+02 -.242E+02 -.446E+02 -.120E+01 0.114E+01 0.278E+01 0.361E-04 -.851E-04 -.351E-04
-.461E+02 0.755E+01 -.288E+02 0.482E+02 -.751E+01 0.311E+02 -.206E+01 -.799E-01 -.236E+01 0.654E-04 -.134E-04 0.873E-04
0.514E+02 -.147E+02 -.121E+02 -.545E+02 0.152E+02 0.121E+02 0.312E+01 -.536E+00 0.103E+00 0.730E-05 0.537E-04 0.359E-04
-.810E+01 -.245E+02 -.487E+02 0.944E+01 0.258E+02 0.513E+02 -.138E+01 -.128E+01 -.256E+01 -.458E-04 0.768E-04 0.103E-04
0.116E+01 -.405E+02 0.210E+02 0.505E+00 0.439E+02 -.234E+02 -.220E+01 -.304E+01 0.265E+01 -.622E-04 -.671E-04 0.107E-03
-.631E+01 -.287E+02 0.465E+02 0.588E+01 0.300E+02 -.490E+02 -.236E+00 -.111E+01 0.291E+01 -.898E-04 0.142E-03 -.329E-04
-.381E+02 -.342E+02 -.190E+02 0.400E+02 0.358E+02 0.208E+02 -.206E+01 -.158E+01 -.176E+01 -.103E-03 0.731E-04 0.672E-04
0.304E+02 -.317E+02 -.319E+01 -.328E+02 0.300E+02 0.535E+01 0.270E+01 0.280E+01 -.278E+01 0.310E-05 -.105E-03 0.961E-04
-----------------------------------------------------------------------------------------------
0.529E+01 -.168E+02 -.132E+02 0.782E-13 0.782E-13 0.471E-13 -.530E+01 0.168E+02 0.132E+02 -.269E-02 0.133E-02 0.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70135 2.24738 4.91651 0.123133 0.104480 -0.092429
5.52967 4.72758 4.09982 0.372453 -0.380777 -0.004482
3.24145 3.52728 6.78206 -0.049089 0.009685 0.102998
3.58342 5.81920 5.36601 0.229300 -0.425797 -0.096174
3.30449 2.22629 5.77370 -0.055091 -0.008964 0.019576
5.97010 3.20659 4.47885 0.060096 -0.167843 -0.087071
2.94611 5.14473 6.73162 0.117625 0.060540 -0.198156
4.95327 6.21312 4.45489 0.070577 -0.547793 0.402553
3.27382 0.98586 6.58950 0.018314 0.023985 0.039550
2.14753 2.28928 4.84092 -0.016256 -0.027297 -0.070539
6.52974 2.66254 3.22318 0.118381 -0.224102 0.000654
6.94944 3.24278 5.60422 0.000299 -0.038296 -0.020277
1.47710 5.39830 6.68475 0.073692 -0.027566 0.016464
3.58915 5.74869 7.93107 -0.033737 -0.019715 -0.011585
3.70748 8.00574 4.49934 -0.530466 0.375301 0.247624
4.98408 6.78971 3.07090 -0.660228 0.146259 0.325581
5.91831 6.97145 5.30804 -0.185864 -0.006236 0.038794
3.29436 7.51867 4.95522 0.346861 1.154137 -0.613082
-----------------------------------------------------------------------------------
total drift: -0.009354 -0.004840 0.000927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4578613983 eV
energy without entropy= -90.4728893576 energy(sigma->0) = -90.46287072
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.236 2.990 0.005 4.231
3 1.238 2.969 0.005 4.212
4 1.236 2.967 0.005 4.208
5 0.673 0.960 0.307 1.940
6 0.672 0.961 0.312 1.945
7 0.672 0.952 0.303 1.926
8 0.669 0.928 0.295 1.891
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.494
User time (sec): 160.634
System time (sec): 0.860
Elapsed time (sec): 161.595
Maximum memory used (kb): 890772.
Average memory used (kb): N/A
Minor page faults: 177365
Major page faults: 0
Voluntary context switches: 4066