iterations/neb0_image02_iter6_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 2024.09.29 20:43:52
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 0.468 0.240 0.475- 5 1.63 6 1.63
2 0.562 0.471 0.370- 6 1.66 8 1.70
3 0.332 0.374 0.659- 5 1.62 7 1.68
4 0.289 0.643 0.617- 18 0.94 7 1.67
5 0.329 0.245 0.560- 9 1.48 10 1.48 3 1.62 1 1.63
6 0.603 0.323 0.434- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.270 0.516 0.723- 14 1.47 13 1.49 4 1.67 3 1.68
8 0.517 0.635 0.379- 16 1.49 17 1.51 15 1.58 2 1.70
9 0.320 0.124 0.645- 5 1.48
10 0.214 0.257 0.466- 5 1.48
11 0.673 0.246 0.329- 6 1.48
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.493 0.737- 7 1.49
14 0.342 0.536 0.849- 7 1.47
15 0.382 0.711 0.346- 8 1.58
16 0.599 0.702 0.276- 8 1.49
17 0.567 0.686 0.512- 8 1.51
18 0.332 0.725 0.600- 4 0.94
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)
0.468010350 0.240355500 0.475080540
0.562258300 0.471351720 0.369771240
0.332004760 0.373653780 0.659251610
0.289176260 0.643088170 0.616792960
0.328589730 0.245477550 0.560122940
0.602820280 0.323374820 0.434287150
0.269878200 0.516156420 0.722832760
0.516745690 0.634684240 0.379439710
0.320303660 0.124075730 0.644680600
0.214313980 0.256690450 0.466256350
0.673171300 0.245513350 0.329302490
0.687661580 0.344166060 0.554764180
0.122954980 0.493111330 0.736643290
0.342331590 0.536406890 0.848872780
0.382319290 0.711035400 0.345549940
0.599320900 0.701558600 0.275530250
0.566604420 0.686388340 0.511877360
0.331620860 0.725429630 0.600001840
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)
0.46801035 0.24035550 0.47508054
0.56225830 0.47135172 0.36977124
0.33200476 0.37365378 0.65925161
0.28917626 0.64308817 0.61679296
0.32858973 0.24547755 0.56012294
0.60282028 0.32337482 0.43428715
0.26987820 0.51615642 0.72283276
0.51674569 0.63468424 0.37943971
0.32030366 0.12407573 0.64468060
0.21431398 0.25669045 0.46625635
0.67317130 0.24551335 0.32930249
0.68766158 0.34416606 0.55476418
0.12295498 0.49311133 0.73664329
0.34233159 0.53640689 0.84887278
0.38231929 0.71103540 0.34554994
0.59932090 0.70155860 0.27553025
0.56660442 0.68638834 0.51187736
0.33162086 0.72542963 0.60000184
position of ions in cartesian coordinates (Angst):
4.68010350 2.40355500 4.75080540
5.62258300 4.71351720 3.69771240
3.32004760 3.73653780 6.59251610
2.89176260 6.43088170 6.16792960
3.28589730 2.45477550 5.60122940
6.02820280 3.23374820 4.34287150
2.69878200 5.16156420 7.22832760
5.16745690 6.34684240 3.79439710
3.20303660 1.24075730 6.44680600
2.14313980 2.56690450 4.66256350
6.73171300 2.45513350 3.29302490
6.87661580 3.44166060 5.54764180
1.22954980 4.93111330 7.36643290
3.42331590 5.36406890 8.48872780
3.82319290 7.11035400 3.45549940
5.99320900 7.01558600 2.75530250
5.66604420 6.86388340 5.11877360
3.31620860 7.25429630 6.00001840
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1338
Maximum index for augmentation-charges 4070 (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) : 0.3651331E+03 (-0.1428093E+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 = 868.81196617
-Hartree energ DENC = -2666.44774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68292835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00265430
eigenvalues EBANDS = -269.63623054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.13308059 eV
energy without entropy = 365.13573489 energy(sigma->0) = 365.13396536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3612242E+03 (-0.3483655E+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 = 868.81196617
-Hartree energ DENC = -2666.44774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68292835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155346
eigenvalues EBANDS = -630.86459811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90892078 eV
energy without entropy = 3.90736732 energy(sigma->0) = 3.90840296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9892322E+02 (-0.9858013E+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 = 868.81196617
-Hartree energ DENC = -2666.44774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68292835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02798482
eigenvalues EBANDS = -729.81425279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.01430254 eV
energy without entropy = -95.04228736 energy(sigma->0) = -95.02363081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4571749E+01 (-0.4552168E+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 = 868.81196617
-Hartree energ DENC = -2666.44774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68292835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01903808
eigenvalues EBANDS = -734.37705471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58605120 eV
energy without entropy = -99.60508928 energy(sigma->0) = -99.59239723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9553375E-01 (-0.9549035E-01)
number of electron 50.0000044 magnetization
augmentation part 2.7000407 magnetization
Broyden mixing:
rms(total) = 0.22052E+01 rms(broyden)= 0.22041E+01
rms(prec ) = 0.27250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2666.44774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68292835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01865283
eigenvalues EBANDS = -734.47220320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68158495 eV
energy without entropy = -99.70023777 energy(sigma->0) = -99.68780256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8763729E+01 (-0.3162263E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1289835 magnetization
Broyden mixing:
rms(total) = 0.11494E+01 rms(broyden)= 0.11491E+01
rms(prec ) = 0.12828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2769.82821299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.44986381
PAW double counting = 3059.30206491 -2997.72729320
entropy T*S EENTRO = 0.02622173
eigenvalues EBANDS = -627.58761787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91785623 eV
energy without entropy = -90.94407797 energy(sigma->0) = -90.92659681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7921629E+00 (-0.1806620E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0418347 magnetization
Broyden mixing:
rms(total) = 0.48195E+00 rms(broyden)= 0.48189E+00
rms(prec ) = 0.59031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
1.1430 1.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2794.60992216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.43695469
PAW double counting = 4596.49067412 -4535.03235376
entropy T*S EENTRO = 0.02202112
eigenvalues EBANDS = -603.88018475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12569338 eV
energy without entropy = -90.14771450 energy(sigma->0) = -90.13303375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3824146E+00 (-0.5758114E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0643016 magnetization
Broyden mixing:
rms(total) = 0.17272E+00 rms(broyden)= 0.17270E+00
rms(prec ) = 0.23509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.1720 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2809.13729530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63945931
PAW double counting = 5256.76700314 -5195.31573275
entropy T*S EENTRO = 0.02038859
eigenvalues EBANDS = -590.16421908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74327874 eV
energy without entropy = -89.76366733 energy(sigma->0) = -89.75007493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9058942E-01 (-0.1399035E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0663472 magnetization
Broyden mixing:
rms(total) = 0.43931E-01 rms(broyden)= 0.43909E-01
rms(prec ) = 0.86741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.3833 1.0897 1.0897 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2825.28040525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67500743
PAW double counting = 5537.54336382 -5476.15396593
entropy T*S EENTRO = 0.01989351
eigenvalues EBANDS = -574.90370027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65268932 eV
energy without entropy = -89.67258283 energy(sigma->0) = -89.65932049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6688388E-02 (-0.3933992E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0578525 magnetization
Broyden mixing:
rms(total) = 0.31342E-01 rms(broyden)= 0.31330E-01
rms(prec ) = 0.55567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.2049 2.2049 0.9485 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2833.39116211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02578750
PAW double counting = 5569.09638792 -5507.72122908
entropy T*S EENTRO = 0.01934798
eigenvalues EBANDS = -567.12225052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64600093 eV
energy without entropy = -89.66534891 energy(sigma->0) = -89.65245026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4727695E-02 (-0.1088755E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0629908 magnetization
Broyden mixing:
rms(total) = 0.13137E-01 rms(broyden)= 0.13128E-01
rms(prec ) = 0.32477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.5593 2.2873 0.9920 0.9920 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2834.72372509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97479150
PAW double counting = 5509.47381408 -5448.06414997
entropy T*S EENTRO = 0.01898899
eigenvalues EBANDS = -565.77756550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65072862 eV
energy without entropy = -89.66971762 energy(sigma->0) = -89.65705829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1768599E-02 (-0.3249860E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0621698 magnetization
Broyden mixing:
rms(total) = 0.11817E-01 rms(broyden)= 0.11816E-01
rms(prec ) = 0.23644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.8025 2.6352 0.9406 1.1781 1.1781 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2837.33584482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06870442
PAW double counting = 5516.37198180 -5454.95952568
entropy T*S EENTRO = 0.01902158
eigenvalues EBANDS = -563.26395190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65249722 eV
energy without entropy = -89.67151881 energy(sigma->0) = -89.65883775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.4193040E-02 (-0.4467904E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0609067 magnetization
Broyden mixing:
rms(total) = 0.97521E-02 rms(broyden)= 0.97454E-02
rms(prec ) = 0.15725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
3.1858 2.4257 2.0751 0.9360 1.1121 1.1121 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2839.09664967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08624653
PAW double counting = 5507.65693138 -5446.23676280
entropy T*S EENTRO = 0.01927641
eigenvalues EBANDS = -561.53284949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65669026 eV
energy without entropy = -89.67596668 energy(sigma->0) = -89.66311573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1960975E-02 (-0.8120516E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0608117 magnetization
Broyden mixing:
rms(total) = 0.64574E-02 rms(broyden)= 0.64569E-02
rms(prec ) = 0.10340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
3.7880 2.5765 2.0568 0.9466 1.0826 1.1435 1.1435 1.0398 1.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2839.84450845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10669810
PAW double counting = 5514.09320276 -5452.67142516
entropy T*S EENTRO = 0.01916047
eigenvalues EBANDS = -560.80889632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65865124 eV
energy without entropy = -89.67781170 energy(sigma->0) = -89.66503806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2134208E-02 (-0.1356182E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0610116 magnetization
Broyden mixing:
rms(total) = 0.38079E-02 rms(broyden)= 0.38009E-02
rms(prec ) = 0.63590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7580
5.0474 2.7122 2.1178 1.3379 0.9307 1.0885 1.1423 1.1423 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.25883723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10844021
PAW double counting = 5511.24529710 -5449.82363461
entropy T*S EENTRO = 0.01899225
eigenvalues EBANDS = -560.39816053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66078545 eV
energy without entropy = -89.67977770 energy(sigma->0) = -89.66711620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1309021E-02 (-0.1987488E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0609999 magnetization
Broyden mixing:
rms(total) = 0.21818E-02 rms(broyden)= 0.21814E-02
rms(prec ) = 0.36581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
5.3893 2.5759 2.5759 1.0529 1.0529 1.1366 1.1366 1.2517 1.2517 0.9932
0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.41562925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10594007
PAW double counting = 5511.83601664 -5450.41452073
entropy T*S EENTRO = 0.01903129
eigenvalues EBANDS = -560.24004985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66209447 eV
energy without entropy = -89.68112576 energy(sigma->0) = -89.66843823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.8206315E-03 (-0.1761425E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0607532 magnetization
Broyden mixing:
rms(total) = 0.14596E-02 rms(broyden)= 0.14581E-02
rms(prec ) = 0.23367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.4371 2.8906 2.4743 2.1352 1.0387 1.0387 1.1682 1.1682 1.1383 1.1383
0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.55925128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11000413
PAW double counting = 5514.28177137 -5452.86151140
entropy T*S EENTRO = 0.01908311
eigenvalues EBANDS = -560.10012839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66291510 eV
energy without entropy = -89.68199821 energy(sigma->0) = -89.66927614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.5269716E-03 (-0.6232900E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0609530 magnetization
Broyden mixing:
rms(total) = 0.85038E-03 rms(broyden)= 0.85003E-03
rms(prec ) = 0.12304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
6.9334 3.6213 2.5807 2.1814 1.0375 1.0375 1.1009 1.1009 1.2781 1.1089
1.1089 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.47638790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10246717
PAW double counting = 5512.34426126 -5450.92357963
entropy T*S EENTRO = 0.01908857
eigenvalues EBANDS = -560.17640891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66344207 eV
energy without entropy = -89.68253064 energy(sigma->0) = -89.66980493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1508705E-03 (-0.1400947E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0610269 magnetization
Broyden mixing:
rms(total) = 0.44602E-03 rms(broyden)= 0.44585E-03
rms(prec ) = 0.65386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.2720 3.8902 2.5746 2.1717 1.6590 1.0464 1.0464 1.2255 1.2255 1.1341
1.1341 0.9463 0.9463 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.46654232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10153191
PAW double counting = 5512.52010077 -5451.09924520
entropy T*S EENTRO = 0.01907038
eigenvalues EBANDS = -560.18562584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66359294 eV
energy without entropy = -89.68266332 energy(sigma->0) = -89.66994973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.8855419E-04 (-0.1864004E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0609601 magnetization
Broyden mixing:
rms(total) = 0.41965E-03 rms(broyden)= 0.41918E-03
rms(prec ) = 0.56381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.3544 4.1913 2.5261 2.4655 1.9826 1.0535 1.0535 1.1538 1.1538 1.1337
1.1337 1.0487 1.0487 0.9487 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.46235998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10195748
PAW double counting = 5512.90915369 -5451.48835391
entropy T*S EENTRO = 0.01905064
eigenvalues EBANDS = -560.19024679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66368149 eV
energy without entropy = -89.68273214 energy(sigma->0) = -89.67003171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3178573E-04 (-0.3012362E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0609631 magnetization
Broyden mixing:
rms(total) = 0.24045E-03 rms(broyden)= 0.24042E-03
rms(prec ) = 0.31837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
7.7662 4.6605 2.7761 2.6159 2.0453 1.0583 1.0583 1.2318 1.2318 1.2426
1.1347 1.1347 0.9812 0.9812 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.46091183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10202015
PAW double counting = 5512.82939650 -5451.40855073
entropy T*S EENTRO = 0.01906359
eigenvalues EBANDS = -560.19184833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66371328 eV
energy without entropy = -89.68277687 energy(sigma->0) = -89.67006781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1387833E-04 (-0.4002455E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0609576 magnetization
Broyden mixing:
rms(total) = 0.14529E-03 rms(broyden)= 0.14496E-03
rms(prec ) = 0.18950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.8091 4.7469 2.8733 2.5840 2.0096 1.4640 1.0989 1.0989 1.0573 1.0573
1.0893 1.0893 1.0628 1.0628 0.9617 0.9617 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.46239304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10214992
PAW double counting = 5512.78324725 -5451.36243576
entropy T*S EENTRO = 0.01907214
eigenvalues EBANDS = -560.19048504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66372716 eV
energy without entropy = -89.68279930 energy(sigma->0) = -89.67008454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3206595E-05 (-0.7338392E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0609576 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.81196617
-Hartree energ DENC = -2840.46218923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10210549
PAW double counting = 5512.71375289 -5451.29295333
entropy T*S EENTRO = 0.01906530
eigenvalues EBANDS = -560.19062886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66373037 eV
energy without entropy = -89.68279567 energy(sigma->0) = -89.67008547
--------------------------------------------------------------------------------------------------------
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 -79.6655 2 -79.5624 3 -79.5822 4 -79.6792 5 -93.0229
6 -93.1175 7 -93.2632 8 -92.9527 9 -39.6619 10 -39.6535
11 -39.6798 12 -39.6436 13 -39.6648 14 -39.8662 15 -39.6475
16 -39.2457 17 -39.6412 18 -44.5075
E-fermi : -5.6888 XC(G=0): -2.6585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1534 2.00000
2 -23.9634 2.00000
3 -23.4618 2.00000
4 -23.1890 2.00000
5 -14.2039 2.00000
6 -13.5900 2.00000
7 -12.7828 2.00000
8 -11.6703 2.00000
9 -10.4983 2.00000
10 -9.8344 2.00000
11 -9.3996 2.00000
12 -9.2435 2.00000
13 -8.8821 2.00000
14 -8.5132 2.00000
15 -8.4477 2.00000
16 -8.0052 2.00000
17 -7.6793 2.00000
18 -7.4103 2.00000
19 -7.0786 2.00000
20 -6.8627 2.00000
21 -6.8213 2.00000
22 -6.3322 2.00005
23 -6.1198 2.00939
24 -6.0917 2.01524
25 -5.8486 1.97977
26 -0.5608 -0.00000
27 0.0903 0.00000
28 0.5159 0.00000
29 0.6327 0.00000
30 0.6871 0.00000
31 1.0731 0.00000
32 1.3322 0.00000
33 1.4317 0.00000
34 1.5325 0.00000
35 1.6771 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.9640 2.00000
3 -23.4623 2.00000
4 -23.1895 2.00000
5 -14.2042 2.00000
6 -13.5904 2.00000
7 -12.7831 2.00000
8 -11.6708 2.00000
9 -10.4975 2.00000
10 -9.8347 2.00000
11 -9.4016 2.00000
12 -9.2443 2.00000
13 -8.8814 2.00000
14 -8.5126 2.00000
15 -8.4480 2.00000
16 -8.0059 2.00000
17 -7.6808 2.00000
18 -7.4113 2.00000
19 -7.0807 2.00000
20 -6.8644 2.00000
21 -6.8225 2.00000
22 -6.3326 2.00005
23 -6.1187 2.00956
24 -6.0904 2.01558
25 -5.8530 1.99043
26 -0.5518 -0.00000
27 0.2447 0.00000
28 0.5313 0.00000
29 0.6733 0.00000
30 0.7075 0.00000
31 0.8649 0.00000
32 1.1701 0.00000
33 1.4114 0.00000
34 1.5550 0.00000
35 1.6230 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1539 2.00000
2 -23.9640 2.00000
3 -23.4621 2.00000
4 -23.1896 2.00000
5 -14.2030 2.00000
6 -13.5909 2.00000
7 -12.7852 2.00000
8 -11.6708 2.00000
9 -10.4942 2.00000
10 -9.8339 2.00000
11 -9.3996 2.00000
12 -9.2492 2.00000
13 -8.8811 2.00000
14 -8.5162 2.00000
15 -8.4490 2.00000
16 -8.0069 2.00000
17 -7.6816 2.00000
18 -7.4099 2.00000
19 -7.0809 2.00000
20 -6.8623 2.00000
21 -6.8149 2.00000
22 -6.3365 2.00005
23 -6.1217 2.00906
24 -6.0933 2.01485
25 -5.8409 1.95850
26 -0.5104 -0.00000
27 0.0933 0.00000
28 0.3961 0.00000
29 0.6461 0.00000
30 0.7199 0.00000
31 1.0421 0.00000
32 1.1662 0.00000
33 1.4212 0.00000
34 1.4961 0.00000
35 1.6212 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1540 2.00000
2 -23.9640 2.00000
3 -23.4622 2.00000
4 -23.1895 2.00000
5 -14.2042 2.00000
6 -13.5902 2.00000
7 -12.7832 2.00000
8 -11.6710 2.00000
9 -10.4979 2.00000
10 -9.8351 2.00000
11 -9.4012 2.00000
12 -9.2434 2.00000
13 -8.8820 2.00000
14 -8.5137 2.00000
15 -8.4470 2.00000
16 -8.0069 2.00000
17 -7.6797 2.00000
18 -7.4113 2.00000
19 -7.0799 2.00000
20 -6.8623 2.00000
21 -6.8215 2.00000
22 -6.3342 2.00005
23 -6.1204 2.00927
24 -6.0921 2.01514
25 -5.8503 1.98388
26 -0.5556 -0.00000
27 0.2347 0.00000
28 0.4462 0.00000
29 0.6148 0.00000
30 0.7271 0.00000
31 1.0642 0.00000
32 1.1709 0.00000
33 1.4701 0.00000
34 1.5163 0.00000
35 1.5933 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.9641 2.00000
3 -23.4622 2.00000
4 -23.1895 2.00000
5 -14.2029 2.00000
6 -13.5910 2.00000
7 -12.7852 2.00000
8 -11.6708 2.00000
9 -10.4931 2.00000
10 -9.8338 2.00000
11 -9.4012 2.00000
12 -9.2497 2.00000
13 -8.8800 2.00000
14 -8.5153 2.00000
15 -8.4489 2.00000
16 -8.0069 2.00000
17 -7.6823 2.00000
18 -7.4098 2.00000
19 -7.0823 2.00000
20 -6.8629 2.00000
21 -6.8155 2.00000
22 -6.3361 2.00005
23 -6.1202 2.00931
24 -6.0908 2.01548
25 -5.8445 1.96891
26 -0.5078 -0.00000
27 0.1762 0.00000
28 0.5551 0.00000
29 0.6023 0.00000
30 0.8184 0.00000
31 0.8804 0.00000
32 1.1556 0.00000
33 1.3133 0.00000
34 1.5068 0.00000
35 1.5698 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.9640 2.00000
3 -23.4622 2.00000
4 -23.1896 2.00000
5 -14.2030 2.00000
6 -13.5909 2.00000
7 -12.7851 2.00000
8 -11.6710 2.00000
9 -10.4936 2.00000
10 -9.8343 2.00000
11 -9.4006 2.00000
12 -9.2488 2.00000
13 -8.8805 2.00000
14 -8.5164 2.00000
15 -8.4478 2.00000
16 -8.0080 2.00000
17 -7.6814 2.00000
18 -7.4102 2.00000
19 -7.0814 2.00000
20 -6.8612 2.00000
21 -6.8144 2.00000
22 -6.3377 2.00004
23 -6.1217 2.00907
24 -6.0930 2.01492
25 -5.8412 1.95933
26 -0.5004 -0.00000
27 0.1341 0.00000
28 0.4426 0.00000
29 0.6701 0.00000
30 0.8378 0.00000
31 0.9186 0.00000
32 1.0569 0.00000
33 1.2869 0.00000
34 1.5492 0.00000
35 1.6614 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.9640 2.00000
3 -23.4623 2.00000
4 -23.1896 2.00000
5 -14.2042 2.00000
6 -13.5903 2.00000
7 -12.7832 2.00000
8 -11.6710 2.00000
9 -10.4968 2.00000
10 -9.8351 2.00000
11 -9.4027 2.00000
12 -9.2440 2.00000
13 -8.8809 2.00000
14 -8.5128 2.00000
15 -8.4469 2.00000
16 -8.0069 2.00000
17 -7.6806 2.00000
18 -7.4115 2.00000
19 -7.0813 2.00000
20 -6.8630 2.00000
21 -6.8217 2.00000
22 -6.3339 2.00005
23 -6.1187 2.00957
24 -6.0900 2.01566
25 -5.8538 1.99245
26 -0.5473 -0.00000
27 0.3169 0.00000
28 0.5693 0.00000
29 0.6280 0.00000
30 0.8270 0.00000
31 0.9194 0.00000
32 1.1567 0.00000
33 1.2629 0.00000
34 1.4521 0.00000
35 1.6544 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1535 2.00000
2 -23.9635 2.00000
3 -23.4619 2.00000
4 -23.1891 2.00000
5 -14.2027 2.00000
6 -13.5907 2.00000
7 -12.7848 2.00000
8 -11.6706 2.00000
9 -10.4923 2.00000
10 -9.8340 2.00000
11 -9.4019 2.00000
12 -9.2489 2.00000
13 -8.8790 2.00000
14 -8.5151 2.00000
15 -8.4473 2.00000
16 -8.0076 2.00000
17 -7.6818 2.00000
18 -7.4097 2.00000
19 -7.0824 2.00000
20 -6.8611 2.00000
21 -6.8141 2.00000
22 -6.3370 2.00005
23 -6.1196 2.00941
24 -6.0901 2.01564
25 -5.8446 1.96918
26 -0.4980 -0.00000
27 0.2039 0.00000
28 0.5520 0.00000
29 0.6010 0.00000
30 0.8721 0.00000
31 0.9847 0.00000
32 1.2061 0.00000
33 1.3518 0.00000
34 1.4318 0.00000
35 1.5737 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
13.676 -16.756 -0.041 -0.021 0.002 0.052 0.027 -0.003
-16.756 20.560 0.053 0.027 -0.003 -0.067 -0.034 0.004
-0.041 0.053 -10.239 0.011 -0.037 12.647 -0.015 0.049
-0.021 0.027 0.011 -10.242 0.060 -0.015 12.651 -0.080
0.002 -0.003 -0.037 0.060 -10.346 0.049 -0.080 12.789
0.052 -0.067 12.647 -0.015 0.049 -15.539 0.020 -0.066
0.027 -0.034 -0.015 12.651 -0.080 0.020 -15.544 0.107
-0.003 0.004 0.049 -0.080 12.789 -0.066 0.107 -15.730
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.148 0.075 -0.009 0.060 0.030 -0.003
0.582 0.143 0.134 0.069 -0.007 0.027 0.014 -0.001
0.148 0.134 2.272 -0.018 0.072 0.279 -0.014 0.050
0.075 0.069 -0.018 2.295 -0.125 -0.014 0.286 -0.082
-0.009 -0.007 0.072 -0.125 2.485 0.050 -0.083 0.424
0.060 0.027 0.279 -0.014 0.050 0.038 -0.004 0.014
0.030 0.014 -0.014 0.286 -0.083 -0.004 0.041 -0.023
-0.003 -0.001 0.050 -0.082 0.424 0.014 -0.023 0.080
------------------------ 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 -46.06503 1041.54044 -126.66550 -66.18820 -40.07207 -600.11476
Hartree 714.65452 1442.22806 683.57882 -55.87647 -16.77870 -433.65501
E(xc) -203.90799 -202.80228 -204.06180 0.00199 -0.12640 -0.38387
Local -1254.94567 -3025.84609 -1151.47134 129.49179 52.15512 1020.21212
n-local 15.21335 13.55131 15.18100 -0.64671 -0.12907 0.80237
augment 7.93104 6.23300 8.44209 -0.29608 0.32758 0.48787
Kinetic 755.90002 709.14278 764.59088 -2.91831 6.18698 11.76844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6867091 -8.4197186 -2.8728001 3.5680097 1.5634383 -0.8828360
in kB -5.9067618 -13.4898823 -4.6027352 5.7165843 2.5049053 -1.4144598
external PRESSURE = -7.9997931 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.179E+03 0.650E+02 0.304E+02 -.196E+03 -.737E+02 -.920E+00 0.167E+02 0.865E+01 0.165E-03 -.365E-03 -.166E-04
-.751E+02 -.488E+02 0.133E+03 0.781E+02 0.475E+02 -.148E+03 -.390E+01 0.200E+01 0.147E+02 0.160E-03 0.387E-04 -.138E-03
0.247E+02 0.431E+02 -.131E+03 -.128E+02 -.428E+02 0.141E+03 -.122E+02 0.106E+01 -.889E+01 0.587E-04 -.605E-04 0.321E-03
0.815E+02 -.135E+03 0.847E+01 -.995E+02 0.121E+03 -.223E+02 0.168E+02 0.122E+02 0.142E+02 -.344E-04 0.365E-03 0.213E-03
0.120E+03 0.135E+03 0.254E+01 -.123E+03 -.136E+03 -.220E+01 0.250E+01 0.109E+01 -.371E+00 -.720E-04 -.289E-04 0.257E-03
-.163E+03 0.628E+02 0.194E+02 0.166E+03 -.644E+02 -.184E+02 -.330E+01 0.237E+01 -.123E+01 0.895E-04 0.178E-03 -.118E-03
0.797E+02 -.322E+02 -.142E+03 -.816E+02 0.322E+02 0.147E+03 0.226E+01 -.989E-02 -.605E+01 0.609E-04 -.113E-03 0.125E-03
0.403E+01 -.122E+03 0.461E+02 0.103E+01 0.130E+03 -.466E+02 -.422E+01 -.769E+01 0.116E+00 0.172E-03 -.777E-04 -.522E-04
0.120E+02 0.426E+02 -.259E+02 -.122E+02 -.454E+02 0.277E+02 0.174E+00 0.259E+01 -.186E+01 -.263E-04 -.811E-04 0.306E-04
0.445E+02 0.120E+02 0.288E+02 -.471E+02 -.118E+02 -.309E+02 0.246E+01 -.255E+00 0.202E+01 -.469E-04 -.324E-04 0.206E-04
-.329E+02 0.276E+02 0.327E+02 0.344E+02 -.293E+02 -.350E+02 -.152E+01 0.169E+01 0.228E+01 0.224E-04 -.484E-04 -.365E-04
-.417E+02 0.244E+01 -.317E+02 0.435E+02 -.197E+01 0.343E+02 -.180E+01 -.443E+00 -.256E+01 0.416E-04 0.635E-05 0.325E-04
0.486E+02 0.150E+01 -.183E+02 -.515E+02 -.184E+01 0.186E+02 0.311E+01 0.504E+00 -.265E+00 -.496E-04 -.182E-04 0.363E-04
-.119E+02 -.104E+02 -.473E+02 0.136E+02 0.110E+02 0.504E+02 -.165E+01 -.423E+00 -.282E+01 0.212E-04 0.201E-04 0.440E-04
0.239E+02 -.260E+02 0.224E+02 -.255E+02 0.260E+02 -.226E+02 0.210E+01 -.142E+01 0.627E+00 0.285E-04 0.671E-04 0.490E-07
-.225E+02 -.273E+02 0.306E+02 0.244E+02 0.286E+02 -.328E+02 -.170E+01 -.144E+01 0.217E+01 0.130E-04 0.393E-04 -.174E-04
-.247E+02 -.285E+02 -.234E+02 0.255E+02 0.294E+02 0.259E+02 -.109E+01 -.103E+01 -.258E+01 -.304E-05 0.426E-04 0.833E-05
-.313E+02 -.955E+02 0.110E+02 0.361E+02 0.104E+03 -.127E+02 -.401E+01 -.809E+01 0.188E+01 0.492E-04 0.114E-03 0.268E-04
-----------------------------------------------------------------------------------------------
0.685E+01 -.195E+02 -.200E+02 -.142E-13 -.284E-13 -.117E-12 -.683E+01 0.194E+02 0.201E+02 0.649E-03 0.458E-04 0.736E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68010 2.40355 4.75081 0.072257 -0.266681 -0.133753
5.62258 4.71352 3.69771 -0.890134 0.727707 0.143979
3.32005 3.73654 6.59252 -0.285062 1.352175 0.656819
2.89176 6.43088 6.16793 -1.141589 -2.109335 0.452701
3.28590 2.45478 5.60123 -0.057644 -0.129663 -0.029039
6.02820 3.23375 4.34287 -0.210410 0.726972 -0.263420
2.69878 5.16156 7.22833 0.286179 -0.066662 -1.218297
5.16746 6.34684 3.79440 0.836941 0.331785 -0.316767
3.20304 1.24076 6.44681 -0.013932 -0.170140 -0.026086
2.14314 2.56690 4.66256 -0.085148 -0.055127 -0.107647
6.73171 2.45513 3.29302 -0.001289 0.043848 -0.017060
6.87662 3.44166 5.54764 0.016584 0.024391 0.019537
1.22955 4.93111 7.36643 0.138816 0.161328 0.065428
3.42332 5.36407 8.48873 0.087321 0.146098 0.294535
3.82319 7.11035 3.45550 0.490724 -1.397677 0.426906
5.99321 7.01559 2.75530 0.244028 -0.095321 -0.115089
5.66604 6.86388 5.11877 -0.277127 -0.132542 -0.074247
3.31621 7.25430 6.00002 0.789485 0.908846 0.241497
-----------------------------------------------------------------------------------
total drift: 0.013073 -0.029674 0.024946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6637303656 eV
energy without entropy= -89.6827956687 energy(sigma->0) = -89.67008547
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.982 0.005 4.223
2 1.232 2.945 0.004 4.181
3 1.234 2.974 0.004 4.213
4 1.225 2.990 0.008 4.222
5 0.673 0.973 0.323 1.969
6 0.671 0.947 0.301 1.919
7 0.665 0.924 0.284 1.873
8 0.675 0.928 0.179 1.782
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.139 0.001 0.000 0.140
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.158 0.007 0.001 0.165
--------------------------------------------------
tot 9.12 15.68 1.11 25.91
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 163.795
User time (sec): 162.891
System time (sec): 0.904
Elapsed time (sec): 164.184
Maximum memory used (kb): 891488.
Average memory used (kb): N/A
Minor page faults: 175408
Major page faults: 0
Voluntary context switches: 4984