./iterations/neb0_image05_iter185_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 05:07:12
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 0.473 0.239 0.487- 6 1.64 5 1.65
2 0.547 0.497 0.490- 6 1.65 8 1.65
3 0.289 0.363 0.644- 5 1.63 7 1.64
4 0.208 0.591 0.521- 18 0.97 7 1.65
5 0.328 0.226 0.564- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.599 0.342 0.465- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.252 0.522 0.665- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.557 0.653 0.438- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.339 0.115 0.664- 5 1.50
10 0.225 0.200 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.49
12 0.707 0.313 0.564- 6 1.49
13 0.134 0.523 0.755- 7 1.48
14 0.368 0.595 0.720- 7 1.49
15 0.462 0.726 0.527- 8 1.49
16 0.517 0.668 0.296- 8 1.49
17 0.696 0.705 0.454- 8 1.49
18 0.263 0.666 0.493- 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)
0.473162100 0.238569300 0.487057390
0.547482430 0.496559210 0.490456450
0.289400410 0.363066930 0.644203100
0.207632510 0.591248740 0.521140730
0.328314190 0.225963910 0.564321590
0.598675790 0.342048910 0.465060780
0.251541750 0.521655750 0.664616550
0.556908570 0.652699530 0.438189470
0.339203930 0.114605030 0.663647000
0.224560050 0.199998520 0.460024350
0.645715990 0.330791490 0.323677680
0.706654300 0.313114870 0.564227170
0.134424950 0.523336270 0.755270970
0.368484690 0.594562260 0.720015220
0.461899290 0.726044130 0.526718600
0.516804530 0.667699030 0.295748950
0.695805300 0.704674940 0.453528780
0.263415230 0.665879140 0.493153370
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)
0.47316210 0.23856930 0.48705739
0.54748243 0.49655921 0.49045645
0.28940041 0.36306693 0.64420310
0.20763251 0.59124874 0.52114073
0.32831419 0.22596391 0.56432159
0.59867579 0.34204891 0.46506078
0.25154175 0.52165575 0.66461655
0.55690857 0.65269953 0.43818947
0.33920393 0.11460503 0.66364700
0.22456005 0.19999852 0.46002435
0.64571599 0.33079149 0.32367768
0.70665430 0.31311487 0.56422717
0.13442495 0.52333627 0.75527097
0.36848469 0.59456226 0.72001522
0.46189929 0.72604413 0.52671860
0.51680453 0.66769903 0.29574895
0.69580530 0.70467494 0.45352878
0.26341523 0.66587914 0.49315337
position of ions in cartesian coordinates (Angst):
4.73162100 2.38569300 4.87057390
5.47482430 4.96559210 4.90456450
2.89400410 3.63066930 6.44203100
2.07632510 5.91248740 5.21140730
3.28314190 2.25963910 5.64321590
5.98675790 3.42048910 4.65060780
2.51541750 5.21655750 6.64616550
5.56908570 6.52699530 4.38189470
3.39203930 1.14605030 6.63647000
2.24560050 1.99998520 4.60024350
6.45715990 3.30791490 3.23677680
7.06654300 3.13114870 5.64227170
1.34424950 5.23336270 7.55270970
3.68484690 5.94562260 7.20015220
4.61899290 7.26044130 5.26718600
5.16804530 6.67699030 2.95748950
6.95805300 7.04674940 4.53528780
2.63415230 6.65879140 4.93153370
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3692970E+03 (-0.1429874E+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 = 979.11649515
-Hartree energ DENC = -2773.42961809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02807687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01648992
eigenvalues EBANDS = -269.12626468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.29701731 eV
energy without entropy = 369.31350723 energy(sigma->0) = 369.30251395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3659762E+03 (-0.3533330E+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 = 979.11649515
-Hartree energ DENC = -2773.42961809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02807687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00791159
eigenvalues EBANDS = -635.12687231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32081119 eV
energy without entropy = 3.31289961 energy(sigma->0) = 3.31817400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9868915E+02 (-0.9835835E+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 = 979.11649515
-Hartree energ DENC = -2773.42961809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02807687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532520
eigenvalues EBANDS = -733.82344023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36834312 eV
energy without entropy = -95.38366832 energy(sigma->0) = -95.37345152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4646207E+01 (-0.4634743E+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 = 979.11649515
-Hartree energ DENC = -2773.42961809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02807687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801773
eigenvalues EBANDS = -738.47233954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01454990 eV
energy without entropy = -100.03256763 energy(sigma->0) = -100.02055581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9445337E-01 (-0.9440184E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6668727 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22152E+01
rms(prec ) = 0.27242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2773.42961809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02807687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778061
eigenvalues EBANDS = -738.56655580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10900328 eV
energy without entropy = -100.12678389 energy(sigma->0) = -100.11493015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8537055E+01 (-0.3078594E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1089644 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2875.80238143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73058819
PAW double counting = 3099.67099054 -3038.07193487
entropy T*S EENTRO = 0.02300556
eigenvalues EBANDS = -632.87386226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57194794 eV
energy without entropy = -91.59495349 energy(sigma->0) = -91.57961646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7876782E+00 (-0.1885157E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0189465 magnetization
Broyden mixing:
rms(total) = 0.48316E+00 rms(broyden)= 0.48308E+00
rms(prec ) = 0.58935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1501 1.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2902.27221668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80756795
PAW double counting = 4723.17001531 -4661.68458214
entropy T*S EENTRO = 0.02269599
eigenvalues EBANDS = -607.57939651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78426973 eV
energy without entropy = -90.80696573 energy(sigma->0) = -90.79183506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3754950E+00 (-0.5368965E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0435416 magnetization
Broyden mixing:
rms(total) = 0.16956E+00 rms(broyden)= 0.16954E+00
rms(prec ) = 0.23199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2031 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2916.99031577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99813050
PAW double counting = 5421.68849142 -5360.20207386
entropy T*S EENTRO = 0.02134038
eigenvalues EBANDS = -593.67599369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40877469 eV
energy without entropy = -90.43011507 energy(sigma->0) = -90.41588815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9001313E-01 (-0.1374532E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0461921 magnetization
Broyden mixing:
rms(total) = 0.42972E-01 rms(broyden)= 0.42949E-01
rms(prec ) = 0.87404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.3873 1.1070 1.1070 1.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2933.34724120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03062227
PAW double counting = 5734.83926413 -5673.41302815
entropy T*S EENTRO = 0.02196725
eigenvalues EBANDS = -578.20199221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31876156 eV
energy without entropy = -90.34072881 energy(sigma->0) = -90.32608398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8064250E-02 (-0.4694033E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0356028 magnetization
Broyden mixing:
rms(total) = 0.31803E-01 rms(broyden)= 0.31789E-01
rms(prec ) = 0.55099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
2.3132 2.3132 0.9429 1.1376 1.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2942.46062730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40252197
PAW double counting = 5771.66099126 -5710.24837191
entropy T*S EENTRO = 0.02292102
eigenvalues EBANDS = -569.43977870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31069731 eV
energy without entropy = -90.33361833 energy(sigma->0) = -90.31833765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3741815E-02 (-0.7422129E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0386387 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.32121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.6662 1.9872 1.0159 1.2286 1.2283 1.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2943.54889199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34038547
PAW double counting = 5711.49937104 -5650.04940436
entropy T*S EENTRO = 0.02308409
eigenvalues EBANDS = -568.33062972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31443913 eV
energy without entropy = -90.33752321 energy(sigma->0) = -90.32213382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2588639E-02 (-0.5857501E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0419536 magnetization
Broyden mixing:
rms(total) = 0.12270E-01 rms(broyden)= 0.12262E-01
rms(prec ) = 0.23160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.7667 2.5447 0.9642 1.1359 1.1359 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2946.19322841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42123526
PAW double counting = 5714.37340679 -5652.91359533
entropy T*S EENTRO = 0.02301183
eigenvalues EBANDS = -565.77950426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31702777 eV
energy without entropy = -90.34003960 energy(sigma->0) = -90.32469838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2571783E-02 (-0.1463774E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0402915 magnetization
Broyden mixing:
rms(total) = 0.72948E-02 rms(broyden)= 0.72935E-02
rms(prec ) = 0.14684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
3.6217 2.4902 2.1994 0.9428 1.0904 1.0904 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2947.32690493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41896964
PAW double counting = 5698.32869412 -5636.86683938
entropy T*S EENTRO = 0.02312136
eigenvalues EBANDS = -564.64828672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31959955 eV
energy without entropy = -90.34272091 energy(sigma->0) = -90.32730667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3494037E-02 (-0.1225798E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0392212 magnetization
Broyden mixing:
rms(total) = 0.49937E-02 rms(broyden)= 0.49914E-02
rms(prec ) = 0.83397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
4.5248 2.4659 2.4659 1.1405 1.1405 1.0881 0.8989 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2948.84307465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45238373
PAW double counting = 5708.58647778 -5647.12436150
entropy T*S EENTRO = 0.02313947
eigenvalues EBANDS = -563.16930476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32309359 eV
energy without entropy = -90.34623305 energy(sigma->0) = -90.33080674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2491423E-02 (-0.3529361E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0385037 magnetization
Broyden mixing:
rms(total) = 0.37360E-02 rms(broyden)= 0.37350E-02
rms(prec ) = 0.57726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
5.6891 2.7401 2.2968 1.7109 1.0922 1.0922 1.0949 1.0949 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.27449317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45971433
PAW double counting = 5710.49243480 -5649.03287540
entropy T*S EENTRO = 0.02307490
eigenvalues EBANDS = -562.74508682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32558501 eV
energy without entropy = -90.34865992 energy(sigma->0) = -90.33327665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1608483E-02 (-0.4820298E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0399147 magnetization
Broyden mixing:
rms(total) = 0.27242E-02 rms(broyden)= 0.27214E-02
rms(prec ) = 0.38906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
6.2968 3.1103 2.4963 1.9232 1.0259 1.0259 1.1373 1.1373 1.0287 0.9587
0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.18726478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44397180
PAW double counting = 5705.18588925 -5643.72263482
entropy T*S EENTRO = 0.02300248
eigenvalues EBANDS = -562.82180376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32719349 eV
energy without entropy = -90.35019597 energy(sigma->0) = -90.33486099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7463738E-03 (-0.1043177E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0402365 magnetization
Broyden mixing:
rms(total) = 0.23695E-02 rms(broyden)= 0.23691E-02
rms(prec ) = 0.30179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
6.5751 3.2200 2.5103 2.0546 1.0558 1.0558 1.2083 1.1386 1.1386 0.8820
0.8820 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.20913611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44203620
PAW double counting = 5706.61787748 -5645.15419344
entropy T*S EENTRO = 0.02302642
eigenvalues EBANDS = -562.79919675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32793987 eV
energy without entropy = -90.35096629 energy(sigma->0) = -90.33561534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2087593E-03 (-0.9573545E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0398055 magnetization
Broyden mixing:
rms(total) = 0.12299E-02 rms(broyden)= 0.12283E-02
rms(prec ) = 0.16225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
6.8718 3.5834 2.5998 2.1122 1.5304 1.0813 1.0813 0.9315 0.9315 1.0383
1.0383 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.22245732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44305286
PAW double counting = 5708.14653827 -5646.68342109
entropy T*S EENTRO = 0.02304100
eigenvalues EBANDS = -562.78654870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32814863 eV
energy without entropy = -90.35118962 energy(sigma->0) = -90.33582896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1525533E-03 (-0.2412316E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0395754 magnetization
Broyden mixing:
rms(total) = 0.43638E-03 rms(broyden)= 0.43554E-03
rms(prec ) = 0.64500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.4041 3.9753 2.6342 2.4571 1.7120 0.9682 0.9682 1.0378 1.0378 1.0807
1.0807 0.9495 0.9495 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.23196596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44385128
PAW double counting = 5708.87398627 -5647.41112893
entropy T*S EENTRO = 0.02301708
eigenvalues EBANDS = -562.77770727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32830118 eV
energy without entropy = -90.35131826 energy(sigma->0) = -90.33597354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8071105E-04 (-0.1076651E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0395485 magnetization
Broyden mixing:
rms(total) = 0.33260E-03 rms(broyden)= 0.33249E-03
rms(prec ) = 0.43949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9660
7.7283 4.3037 2.6447 2.5104 1.8245 1.3072 1.0934 1.0934 1.1218 1.1218
0.9353 0.9384 0.9384 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.21093968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44288508
PAW double counting = 5708.67761739 -5647.21459554
entropy T*S EENTRO = 0.02301766
eigenvalues EBANDS = -562.79801314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32838189 eV
energy without entropy = -90.35139956 energy(sigma->0) = -90.33605445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2976407E-04 (-0.4350205E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0395495 magnetization
Broyden mixing:
rms(total) = 0.20840E-03 rms(broyden)= 0.20828E-03
rms(prec ) = 0.26394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.7983 4.7131 2.7314 2.7314 2.1029 1.6821 0.9778 0.9778 1.0855 1.0855
1.1064 1.1064 0.9658 0.9658 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.20561858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44285035
PAW double counting = 5708.45573279 -5646.99286094
entropy T*S EENTRO = 0.02301773
eigenvalues EBANDS = -562.80317935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32841166 eV
energy without entropy = -90.35142938 energy(sigma->0) = -90.33608423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1123377E-04 (-0.1972859E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0395780 magnetization
Broyden mixing:
rms(total) = 0.12470E-03 rms(broyden)= 0.12463E-03
rms(prec ) = 0.15866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.9089 4.8015 2.8970 2.4164 2.4164 1.7739 0.9745 0.9745 1.1144 1.1144
1.1661 1.1661 1.0605 1.0605 0.9327 0.9327 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.20437766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44278327
PAW double counting = 5708.06236173 -5646.59956293
entropy T*S EENTRO = 0.02301971
eigenvalues EBANDS = -562.80429334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32842289 eV
energy without entropy = -90.35144260 energy(sigma->0) = -90.33609613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1733838E-05 (-0.6815295E-07)
number of electron 49.9999991 magnetization
augmentation part 2.0395780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.11649515
-Hartree energ DENC = -2949.20799875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44295044
PAW double counting = 5707.97437253 -5646.51160211
entropy T*S EENTRO = 0.02301958
eigenvalues EBANDS = -562.80081264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32842462 eV
energy without entropy = -90.35144420 energy(sigma->0) = -90.33609781
--------------------------------------------------------------------------------------------------------
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 -79.7031 2 -79.7386 3 -79.5675 4 -79.5088 5 -93.1156
6 -93.1773 7 -92.8534 8 -92.9366 9 -39.6650 10 -39.6149
11 -39.6750 12 -39.6764 13 -39.4042 14 -39.5384 15 -40.0478
16 -39.9224 17 -39.8737 18 -43.8166
E-fermi : -5.7345 XC(G=0): -2.6288 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9741 2.00000
3 -23.6428 2.00000
4 -23.3169 2.00000
5 -14.0430 2.00000
6 -13.4384 2.00000
7 -12.5102 2.00000
8 -11.4725 2.00000
9 -10.6038 2.00000
10 -9.7913 2.00000
11 -9.6756 2.00000
12 -9.2536 2.00000
13 -8.8256 2.00000
14 -8.7961 2.00000
15 -8.4671 2.00000
16 -7.9662 2.00000
17 -7.9423 2.00000
18 -7.7363 2.00000
19 -7.1926 2.00000
20 -6.9620 2.00000
21 -6.6716 2.00000
22 -6.6264 2.00000
23 -6.3545 2.00011
24 -6.0459 2.05014
25 -5.8834 1.94894
26 -0.1084 0.00000
27 0.0662 0.00000
28 0.4100 0.00000
29 0.6404 0.00000
30 0.8127 0.00000
31 1.3350 0.00000
32 1.3778 0.00000
33 1.4988 0.00000
34 1.5478 0.00000
35 1.7771 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9745 2.00000
3 -23.6433 2.00000
4 -23.3173 2.00000
5 -14.0432 2.00000
6 -13.4387 2.00000
7 -12.5108 2.00000
8 -11.4725 2.00000
9 -10.6043 2.00000
10 -9.7912 2.00000
11 -9.6747 2.00000
12 -9.2551 2.00000
13 -8.8259 2.00000
14 -8.7987 2.00000
15 -8.4671 2.00000
16 -7.9661 2.00000
17 -7.9427 2.00000
18 -7.7353 2.00000
19 -7.1941 2.00000
20 -6.9637 2.00000
21 -6.6709 2.00000
22 -6.6307 2.00000
23 -6.3554 2.00010
24 -6.0450 2.05054
25 -5.8872 1.96006
26 -0.0479 0.00000
27 0.2917 0.00000
28 0.4025 0.00000
29 0.6000 0.00000
30 0.8736 0.00000
31 0.9480 0.00000
32 1.2554 0.00000
33 1.4340 0.00000
34 1.5242 0.00000
35 1.6699 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9745 2.00000
3 -23.6432 2.00000
4 -23.3173 2.00000
5 -14.0425 2.00000
6 -13.4389 2.00000
7 -12.5124 2.00000
8 -11.4734 2.00000
9 -10.5995 2.00000
10 -9.7893 2.00000
11 -9.6839 2.00000
12 -9.2533 2.00000
13 -8.8251 2.00000
14 -8.7937 2.00000
15 -8.4705 2.00000
16 -7.9716 2.00000
17 -7.9402 2.00000
18 -7.7378 2.00000
19 -7.1925 2.00000
20 -6.9597 2.00000
21 -6.6750 2.00000
22 -6.6236 2.00000
23 -6.3575 2.00010
24 -6.0458 2.05016
25 -5.8805 1.93985
26 -0.0571 0.00000
27 0.1220 0.00000
28 0.5564 0.00000
29 0.5922 0.00000
30 0.6909 0.00000
31 1.0354 0.00000
32 1.3431 0.00000
33 1.4051 0.00000
34 1.5387 0.00000
35 1.7442 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9746 2.00000
3 -23.6434 2.00000
4 -23.3173 2.00000
5 -14.0432 2.00000
6 -13.4387 2.00000
7 -12.5107 2.00000
8 -11.4731 2.00000
9 -10.6041 2.00000
10 -9.7920 2.00000
11 -9.6759 2.00000
12 -9.2540 2.00000
13 -8.8260 2.00000
14 -8.7965 2.00000
15 -8.4680 2.00000
16 -7.9666 2.00000
17 -7.9428 2.00000
18 -7.7368 2.00000
19 -7.1926 2.00000
20 -6.9632 2.00000
21 -6.6724 2.00000
22 -6.6269 2.00000
23 -6.3557 2.00010
24 -6.0463 2.04996
25 -5.8843 1.95153
26 -0.1060 0.00000
27 0.1196 0.00000
28 0.5615 0.00000
29 0.6379 0.00000
30 0.7489 0.00000
31 1.0653 0.00000
32 1.3055 0.00000
33 1.4908 0.00000
34 1.6406 0.00000
35 1.6686 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9745 2.00000
3 -23.6434 2.00000
4 -23.3172 2.00000
5 -14.0424 2.00000
6 -13.4389 2.00000
7 -12.5126 2.00000
8 -11.4727 2.00000
9 -10.5996 2.00000
10 -9.7887 2.00000
11 -9.6828 2.00000
12 -9.2545 2.00000
13 -8.8250 2.00000
14 -8.7958 2.00000
15 -8.4700 2.00000
16 -7.9717 2.00000
17 -7.9391 2.00000
18 -7.7362 2.00000
19 -7.1935 2.00000
20 -6.9606 2.00000
21 -6.6736 2.00000
22 -6.6268 2.00000
23 -6.3580 2.00010
24 -6.0442 2.05092
25 -5.8831 1.94778
26 0.0189 0.00000
27 0.3203 0.00000
28 0.4494 0.00000
29 0.6787 0.00000
30 0.7418 0.00000
31 0.9485 0.00000
32 1.2490 0.00000
33 1.2842 0.00000
34 1.4403 0.00000
35 1.5128 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9746 2.00000
3 -23.6433 2.00000
4 -23.3172 2.00000
5 -14.0425 2.00000
6 -13.4389 2.00000
7 -12.5124 2.00000
8 -11.4731 2.00000
9 -10.5994 2.00000
10 -9.7895 2.00000
11 -9.6838 2.00000
12 -9.2534 2.00000
13 -8.8251 2.00000
14 -8.7937 2.00000
15 -8.4709 2.00000
16 -7.9714 2.00000
17 -7.9400 2.00000
18 -7.7377 2.00000
19 -7.1918 2.00000
20 -6.9600 2.00000
21 -6.6751 2.00000
22 -6.6235 2.00000
23 -6.3579 2.00010
24 -6.0455 2.05031
25 -5.8804 1.93941
26 -0.0507 0.00000
27 0.1359 0.00000
28 0.5673 0.00000
29 0.7090 0.00000
30 0.8357 0.00000
31 1.0300 0.00000
32 1.1522 0.00000
33 1.3049 0.00000
34 1.4569 0.00000
35 1.5493 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9745 2.00000
3 -23.6434 2.00000
4 -23.3173 2.00000
5 -14.0432 2.00000
6 -13.4387 2.00000
7 -12.5110 2.00000
8 -11.4726 2.00000
9 -10.6040 2.00000
10 -9.7914 2.00000
11 -9.6748 2.00000
12 -9.2552 2.00000
13 -8.8259 2.00000
14 -8.7986 2.00000
15 -8.4674 2.00000
16 -7.9659 2.00000
17 -7.9426 2.00000
18 -7.7350 2.00000
19 -7.1933 2.00000
20 -6.9641 2.00000
21 -6.6709 2.00000
22 -6.6305 2.00000
23 -6.3559 2.00010
24 -6.0443 2.05087
25 -5.8872 1.96012
26 -0.0452 0.00000
27 0.3045 0.00000
28 0.4989 0.00000
29 0.6937 0.00000
30 0.8648 0.00000
31 0.9856 0.00000
32 1.1126 0.00000
33 1.3208 0.00000
34 1.5096 0.00000
35 1.5855 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9742 2.00000
3 -23.6429 2.00000
4 -23.3169 2.00000
5 -14.0423 2.00000
6 -13.4387 2.00000
7 -12.5123 2.00000
8 -11.4722 2.00000
9 -10.5992 2.00000
10 -9.7887 2.00000
11 -9.6824 2.00000
12 -9.2542 2.00000
13 -8.8246 2.00000
14 -8.7955 2.00000
15 -8.4697 2.00000
16 -7.9713 2.00000
17 -7.9385 2.00000
18 -7.7355 2.00000
19 -7.1922 2.00000
20 -6.9602 2.00000
21 -6.6731 2.00000
22 -6.6262 2.00000
23 -6.3580 2.00010
24 -6.0429 2.05149
25 -5.8828 1.94713
26 0.0298 0.00000
27 0.2992 0.00000
28 0.4723 0.00000
29 0.7335 0.00000
30 0.9733 0.00000
31 1.0101 0.00000
32 1.1317 0.00000
33 1.2075 0.00000
34 1.3261 0.00000
35 1.5997 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
13.681 -16.763 -0.043 -0.026 0.007 0.054 0.033 -0.009
-16.763 20.570 0.054 0.033 -0.009 -0.069 -0.042 0.012
-0.043 0.054 -10.264 0.010 -0.050 12.680 -0.013 0.067
-0.026 0.033 0.010 -10.244 0.048 -0.013 12.653 -0.064
0.007 -0.009 -0.050 0.048 -10.349 0.067 -0.064 12.795
0.054 -0.069 12.680 -0.013 0.067 -15.585 0.017 -0.090
0.033 -0.042 -0.013 12.653 -0.064 0.017 -15.549 0.086
-0.009 0.012 0.067 -0.064 12.795 -0.090 0.086 -15.739
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.151 0.089 -0.028 0.061 0.036 -0.011
0.571 0.140 0.140 0.084 -0.024 0.028 0.017 -0.005
0.151 0.140 2.289 -0.023 0.101 0.295 -0.014 0.069
0.089 0.084 -0.023 2.266 -0.092 -0.014 0.271 -0.066
-0.028 -0.024 0.101 -0.092 2.460 0.069 -0.066 0.413
0.061 0.028 0.295 -0.014 0.069 0.043 -0.005 0.020
0.036 0.017 -0.014 0.271 -0.066 -0.005 0.037 -0.018
-0.011 -0.005 0.069 -0.066 0.413 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 487.10473 1110.33838 -618.32869 -35.55258 -107.82635 -450.65692
Hartree 1192.55000 1500.94264 255.71251 -44.39915 -63.45919 -317.01502
E(xc) -204.22199 -203.35759 -204.54123 0.11335 -0.11056 -0.30825
Local -2265.18203 -3155.93381 -233.19526 87.82235 164.30426 755.89500
n-local 16.79755 15.78498 17.13616 0.69830 -1.38439 -0.08607
augment 7.58645 6.07823 8.00256 -0.62147 0.55433 0.47722
Kinetic 755.05766 715.64250 764.65687 -7.98390 8.06604 11.37186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7745730 -2.9716179 -3.0240327 0.0768976 0.1441322 -0.3221700
in kB -4.4453579 -4.7610588 -4.8450366 0.1232035 0.2309254 -0.5161735
external PRESSURE = -4.6838177 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
-----------------------------------------------------------------------------------------------
-.555E+02 0.187E+03 0.823E+02 0.585E+02 -.204E+03 -.929E+02 -.286E+01 0.176E+02 0.106E+02 -.846E-04 -.433E-04 0.181E-03
-.827E+02 -.699E+02 -.712E+01 0.711E+02 0.691E+02 0.227E+02 0.117E+02 0.738E+00 -.157E+02 0.496E-04 -.759E-05 0.220E-03
0.844E+02 0.680E+02 -.147E+03 -.853E+02 -.714E+02 0.159E+03 0.926E+00 0.334E+01 -.120E+02 0.485E-05 -.221E-03 0.228E-03
0.165E+03 -.963E+02 0.102E+03 -.197E+03 0.800E+02 -.118E+03 0.313E+02 0.165E+02 0.160E+02 0.108E-03 -.122E-03 0.332E-03
0.907E+02 0.158E+03 -.873E+01 -.929E+02 -.160E+03 0.847E+01 0.204E+01 0.227E+01 0.248E+00 -.299E-03 -.792E-04 0.316E-03
-.165E+03 0.615E+02 0.537E+02 0.168E+03 -.618E+02 -.548E+02 -.319E+01 0.394E+00 0.992E+00 0.100E-03 0.685E-03 0.129E-03
0.512E+02 -.777E+02 -.149E+03 -.515E+02 0.808E+02 0.151E+03 0.298E+00 -.331E+01 -.245E+01 0.937E-04 -.141E-03 0.254E-03
-.521E+02 -.146E+03 0.622E+02 0.525E+02 0.148E+03 -.631E+02 -.282E+00 -.282E+01 0.113E+01 -.571E-04 -.462E-03 0.228E-03
0.466E+01 0.411E+02 -.316E+02 -.446E+01 -.433E+02 0.336E+02 -.236E+00 0.232E+01 -.209E+01 -.183E-04 -.105E-04 0.287E-04
0.380E+02 0.236E+02 0.312E+02 -.402E+02 -.242E+02 -.333E+02 0.218E+01 0.512E+00 0.220E+01 0.324E-04 -.537E-05 0.482E-04
-.269E+02 0.110E+02 0.468E+02 0.279E+02 -.114E+02 -.497E+02 -.976E+00 0.231E+00 0.297E+01 0.304E-05 0.122E-04 -.444E-05
-.433E+02 0.153E+02 -.246E+02 0.455E+02 -.159E+02 0.266E+02 -.227E+01 0.590E+00 -.209E+01 -.139E-04 0.463E-04 0.839E-05
0.376E+02 -.798E+01 -.391E+02 -.402E+02 0.804E+01 0.411E+02 0.255E+01 -.294E-01 -.196E+01 0.129E-04 -.101E-04 0.347E-04
-.215E+02 -.295E+02 -.398E+02 0.240E+02 0.311E+02 0.411E+02 -.250E+01 -.154E+01 -.118E+01 0.365E-06 0.578E-05 0.295E-04
0.498E+01 -.386E+02 -.142E+02 -.683E+01 0.403E+02 0.160E+02 0.187E+01 -.150E+01 -.190E+01 0.137E-04 0.823E-05 0.171E-04
0.194E+01 -.178E+02 0.444E+02 -.285E+01 0.181E+02 -.475E+02 0.827E+00 -.329E+00 0.301E+01 -.623E-05 0.111E-04 -.778E-05
-.370E+02 -.250E+02 0.210E+01 0.399E+02 0.261E+02 -.172E+01 -.292E+01 -.108E+01 -.314E+00 -.466E-04 -.256E-04 0.907E-05
-.286E+02 -.840E+02 0.364E+02 0.331E+02 0.903E+02 -.390E+02 -.455E+01 -.634E+01 0.254E+01 0.984E-04 0.919E-04 0.215E-05
-----------------------------------------------------------------------------------------------
-.339E+02 -.275E+02 -.466E-01 0.782E-13 -.142E-13 0.135E-12 0.339E+02 0.275E+02 0.475E-01 -.804E-05 -.268E-03 0.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73162 2.38569 4.87057 0.105739 0.068496 0.029954
5.47482 4.96559 4.90456 0.095887 -0.012860 -0.131169
2.89400 3.63067 6.44203 0.027237 -0.085738 0.045598
2.07633 5.91249 5.21141 -0.006363 0.123065 -0.061036
3.28314 2.25964 5.64322 -0.105357 0.067021 -0.008807
5.98676 3.42049 4.65061 0.049508 0.102080 -0.078371
2.51542 5.21656 6.64617 -0.076985 -0.205916 0.048360
5.56909 6.52700 4.38189 0.092907 -0.142404 0.170245
3.39204 1.14605 6.63647 -0.041693 0.103377 -0.094913
2.24560 1.99999 4.60024 0.049854 -0.068932 0.078296
6.45716 3.30791 3.23678 0.001352 -0.098170 0.100646
7.06654 3.13115 5.64227 -0.082807 -0.050499 -0.095256
1.34425 5.23336 7.55271 -0.051137 0.034870 0.054871
3.68485 5.94562 7.20015 0.042346 -0.006208 0.103749
4.61899 7.26044 5.26719 0.026898 0.226363 -0.084912
5.16805 6.67699 2.95749 -0.078327 -0.049978 -0.082452
6.95805 7.04675 4.53529 -0.021673 0.058588 0.057483
2.63415 6.65879 4.93153 -0.027385 -0.063154 -0.052287
-----------------------------------------------------------------------------------
total drift: 0.012901 -0.005159 0.003008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3284246228 eV
energy without entropy= -90.3514441991 energy(sigma->0) = -90.33609781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.235 2.971 0.005 4.211
3 1.232 2.985 0.004 4.221
4 1.246 2.943 0.011 4.200
5 0.670 0.952 0.308 1.931
6 0.671 0.953 0.304 1.929
7 0.674 0.964 0.301 1.939
8 0.688 0.981 0.204 1.873
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.859
User time (sec): 161.987
System time (sec): 0.872
Elapsed time (sec): 163.065
Maximum memory used (kb): 890212.
Average memory used (kb): N/A
Minor page faults: 160559
Major page faults: 0
Voluntary context switches: 3505