./iterations/neb0_image02_iter297_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 10:21:46
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 0.454 0.268 0.481- 6 1.63 5 1.64
2 0.542 0.493 0.365- 8 1.64 6 1.64
3 0.311 0.360 0.693- 7 1.63 5 1.65
4 0.252 0.613 0.612- 18 0.97 7 1.65
5 0.325 0.242 0.580- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.585 0.348 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.241 0.502 0.734- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.565 0.656 0.358- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.347 0.114 0.650- 5 1.48
10 0.203 0.238 0.495- 5 1.48
11 0.646 0.267 0.319- 6 1.48
12 0.681 0.370 0.540- 6 1.49
13 0.096 0.483 0.756- 7 1.48
14 0.311 0.551 0.856- 7 1.49
15 0.436 0.720 0.318- 8 1.49
16 0.670 0.690 0.258- 8 1.49
17 0.605 0.707 0.493- 8 1.50
18 0.340 0.650 0.595- 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)
0.453705090 0.268291560 0.481301350
0.542201750 0.493383480 0.365449920
0.310640770 0.360383080 0.693185940
0.251972910 0.613246660 0.611807280
0.325092030 0.241854010 0.579610880
0.585217610 0.347529760 0.427836420
0.241042350 0.502317220 0.733569230
0.564855120 0.655762490 0.357525540
0.347072130 0.114140270 0.650160540
0.203419670 0.238357410 0.495192620
0.645602130 0.266525560 0.319238930
0.680947870 0.369635560 0.539958000
0.095856950 0.483276270 0.756478370
0.311021920 0.550853000 0.855660050
0.435876940 0.719992860 0.318481930
0.670365490 0.689893900 0.257578010
0.604911670 0.707160560 0.493087490
0.340284130 0.649914670 0.594935050
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)
0.45370509 0.26829156 0.48130135
0.54220175 0.49338348 0.36544992
0.31064077 0.36038308 0.69318594
0.25197291 0.61324666 0.61180728
0.32509203 0.24185401 0.57961088
0.58521761 0.34752976 0.42783642
0.24104235 0.50231722 0.73356923
0.56485512 0.65576249 0.35752554
0.34707213 0.11414027 0.65016054
0.20341967 0.23835741 0.49519262
0.64560213 0.26652556 0.31923893
0.68094787 0.36963556 0.53995800
0.09585695 0.48327627 0.75647837
0.31102192 0.55085300 0.85566005
0.43587694 0.71999286 0.31848193
0.67036549 0.68989390 0.25757801
0.60491167 0.70716056 0.49308749
0.34028413 0.64991467 0.59493505
position of ions in cartesian coordinates (Angst):
4.53705090 2.68291560 4.81301350
5.42201750 4.93383480 3.65449920
3.10640770 3.60383080 6.93185940
2.51972910 6.13246660 6.11807280
3.25092030 2.41854010 5.79610880
5.85217610 3.47529760 4.27836420
2.41042350 5.02317220 7.33569230
5.64855120 6.55762490 3.57525540
3.47072130 1.14140270 6.50160540
2.03419670 2.38357410 4.95192620
6.45602130 2.66525560 3.19238930
6.80947870 3.69635560 5.39958000
0.95856950 4.83276270 7.56478370
3.11021920 5.50853000 8.55660050
4.35876940 7.19992860 3.18481930
6.70365490 6.89893900 2.57578010
6.04911670 7.07160560 4.93087490
3.40284130 6.49914670 5.94935050
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4065 (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) : 0.3662930E+03 (-0.1430443E+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 = 830.06275893
-Hartree energ DENC = -2623.31376351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86069619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01437561
eigenvalues EBANDS = -273.02712749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.29300649 eV
energy without entropy = 366.30738210 energy(sigma->0) = 366.29779836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3652029E+03 (-0.3532509E+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 = 830.06275893
-Hartree energ DENC = -2623.31376351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86069619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145026
eigenvalues EBANDS = -638.24589639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.09006347 eV
energy without entropy = 1.08861321 energy(sigma->0) = 1.08958005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9670295E+02 (-0.9637011E+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 = 830.06275893
-Hartree energ DENC = -2623.31376351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86069619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537824
eigenvalues EBANDS = -734.97277067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61288283 eV
energy without entropy = -95.63826107 energy(sigma->0) = -95.62134225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4679955E+01 (-0.4668463E+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 = 830.06275893
-Hartree energ DENC = -2623.31376351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86069619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03075814
eigenvalues EBANDS = -739.65810553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29283780 eV
energy without entropy = -100.32359594 energy(sigma->0) = -100.30309051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9277478E-01 (-0.9273675E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6744262 magnetization
Broyden mixing:
rms(total) = 0.22338E+01 rms(broyden)= 0.22328E+01
rms(prec ) = 0.27445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2623.31376351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86069619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03046289
eigenvalues EBANDS = -739.75058506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38561258 eV
energy without entropy = -100.41607546 energy(sigma->0) = -100.39576687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8709503E+01 (-0.3086880E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1142782 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2726.66300772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66186800
PAW double counting = 3121.29922932 -3059.72359984
entropy T*S EENTRO = 0.03426845
eigenvalues EBANDS = -632.98277836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67611003 eV
energy without entropy = -91.71037849 energy(sigma->0) = -91.68753285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8355993E+00 (-0.1821634E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0256029 magnetization
Broyden mixing:
rms(total) = 0.48445E+00 rms(broyden)= 0.48438E+00
rms(prec ) = 0.58918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.1370 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2753.41783470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80071213
PAW double counting = 4782.40201774 -4720.94666665
entropy T*S EENTRO = 0.03447388
eigenvalues EBANDS = -607.41112326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84051075 eV
energy without entropy = -90.87498462 energy(sigma->0) = -90.85200204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762694E+00 (-0.5416073E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0461755 magnetization
Broyden mixing:
rms(total) = 0.17055E+00 rms(broyden)= 0.17053E+00
rms(prec ) = 0.22974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.1759 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2768.37677348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04767888
PAW double counting = 5509.75167563 -5448.29937491
entropy T*S EENTRO = 0.02812994
eigenvalues EBANDS = -593.31348751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46424132 eV
energy without entropy = -90.49237126 energy(sigma->0) = -90.47361797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8234604E-01 (-0.1233412E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0513112 magnetization
Broyden mixing:
rms(total) = 0.44075E-01 rms(broyden)= 0.44044E-01
rms(prec ) = 0.84501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.3214 1.0924 1.1772 1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2783.48787200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03793642
PAW double counting = 5806.37903739 -5744.97534906
entropy T*S EENTRO = 0.02601765
eigenvalues EBANDS = -579.05957581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38189529 eV
energy without entropy = -90.40791293 energy(sigma->0) = -90.39056784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.4115174E-02 (-0.3639409E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0438343 magnetization
Broyden mixing:
rms(total) = 0.32220E-01 rms(broyden)= 0.32208E-01
rms(prec ) = 0.58725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.2195 1.6063 0.9235 1.0970 1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2789.54725317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31815783
PAW double counting = 5844.49639539 -5783.10694565
entropy T*S EENTRO = 0.02610578
eigenvalues EBANDS = -573.26215042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37778011 eV
energy without entropy = -90.40388590 energy(sigma->0) = -90.38648204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3114185E-02 (-0.7664892E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0452217 magnetization
Broyden mixing:
rms(total) = 0.14612E-01 rms(broyden)= 0.14599E-01
rms(prec ) = 0.37653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
2.5490 2.1344 1.0283 1.0283 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2791.56890984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34316098
PAW double counting = 5818.87236534 -5757.46180447
entropy T*S EENTRO = 0.02652121
eigenvalues EBANDS = -571.29013765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38089430 eV
energy without entropy = -90.40741551 energy(sigma->0) = -90.38973470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2726288E-02 (-0.3392468E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0447600 magnetization
Broyden mixing:
rms(total) = 0.10328E-01 rms(broyden)= 0.10326E-01
rms(prec ) = 0.23936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.6164 2.6164 1.1508 1.1508 0.9322 0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2794.79688442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44841550
PAW double counting = 5815.76310283 -5754.34425625
entropy T*S EENTRO = 0.02632472
eigenvalues EBANDS = -568.17823309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38362059 eV
energy without entropy = -90.40994531 energy(sigma->0) = -90.39239549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3516976E-02 (-0.1930362E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0454908 magnetization
Broyden mixing:
rms(total) = 0.71762E-02 rms(broyden)= 0.71736E-02
rms(prec ) = 0.14900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
3.1043 2.6578 2.0052 1.1137 1.1137 0.9142 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2796.17560697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45067716
PAW double counting = 5796.30726971 -5734.87699026
entropy T*S EENTRO = 0.02617658
eigenvalues EBANDS = -566.81657390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38713756 eV
energy without entropy = -90.41331415 energy(sigma->0) = -90.39586309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3788631E-02 (-0.9047064E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0448592 magnetization
Broyden mixing:
rms(total) = 0.41017E-02 rms(broyden)= 0.41007E-02
rms(prec ) = 0.76035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
4.1160 2.6220 2.0628 1.1549 1.1549 0.9600 1.1053 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2797.59220827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47944650
PAW double counting = 5799.62079167 -5738.18851882
entropy T*S EENTRO = 0.02616450
eigenvalues EBANDS = -565.43451190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39092619 eV
energy without entropy = -90.41709070 energy(sigma->0) = -90.39964770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1391379E-02 (-0.1825742E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0445557 magnetization
Broyden mixing:
rms(total) = 0.21301E-02 rms(broyden)= 0.21292E-02
rms(prec ) = 0.45765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
5.3407 2.6720 2.3024 1.7864 0.9690 0.9690 1.1356 1.1356 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2797.92890117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47917930
PAW double counting = 5796.09844989 -5734.66590802
entropy T*S EENTRO = 0.02621883
eigenvalues EBANDS = -565.09926652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39231757 eV
energy without entropy = -90.41853640 energy(sigma->0) = -90.40105718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1677087E-02 (-0.2524987E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0447219 magnetization
Broyden mixing:
rms(total) = 0.18898E-02 rms(broyden)= 0.18883E-02
rms(prec ) = 0.30116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
5.7722 2.8113 2.5864 1.3918 1.1898 1.1898 1.1462 1.1462 0.8998 0.9813
0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.03850268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47463216
PAW double counting = 5797.04118386 -5735.60849838
entropy T*S EENTRO = 0.02629024
eigenvalues EBANDS = -564.98700998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39399466 eV
energy without entropy = -90.42028490 energy(sigma->0) = -90.40275807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5156095E-03 (-0.8130095E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0446309 magnetization
Broyden mixing:
rms(total) = 0.15994E-02 rms(broyden)= 0.15988E-02
rms(prec ) = 0.22585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
6.1180 2.8843 2.4486 1.6552 0.9724 0.9724 1.2225 1.2225 1.1475 1.1475
0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.10623014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47656882
PAW double counting = 5798.86550783 -5737.43348448
entropy T*S EENTRO = 0.02625344
eigenvalues EBANDS = -564.92103587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39451027 eV
energy without entropy = -90.42076371 energy(sigma->0) = -90.40326142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2374420E-03 (-0.5433724E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0447545 magnetization
Broyden mixing:
rms(total) = 0.11446E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.16038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
6.7457 3.3391 2.5621 2.0002 1.2761 1.1479 1.1479 0.9710 0.9217 0.9783
0.9783 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.05584653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47223822
PAW double counting = 5797.54087664 -5736.10850989
entropy T*S EENTRO = 0.02622153
eigenvalues EBANDS = -564.96763780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39474771 eV
energy without entropy = -90.42096925 energy(sigma->0) = -90.40348822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1318663E-03 (-0.2469376E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0447704 magnetization
Broyden mixing:
rms(total) = 0.43394E-03 rms(broyden)= 0.43303E-03
rms(prec ) = 0.67903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.1741 3.7622 2.6013 2.2925 1.0807 1.0807 0.9684 0.9684 1.3328 1.1506
1.1506 1.1208 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.05214656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47165588
PAW double counting = 5797.82700577 -5736.39475850
entropy T*S EENTRO = 0.02624010
eigenvalues EBANDS = -564.97078639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39487958 eV
energy without entropy = -90.42111968 energy(sigma->0) = -90.40362628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8709058E-04 (-0.1481091E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0447452 magnetization
Broyden mixing:
rms(total) = 0.38063E-03 rms(broyden)= 0.38035E-03
rms(prec ) = 0.51097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.4708 4.2231 2.6322 2.4693 1.7778 1.0130 1.0130 0.9722 0.9722 1.2771
1.1568 1.1568 1.0582 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.04129904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47130164
PAW double counting = 5797.78473000 -5736.35254392
entropy T*S EENTRO = 0.02625387
eigenvalues EBANDS = -564.98131933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39496667 eV
energy without entropy = -90.42122054 energy(sigma->0) = -90.40371796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3703464E-04 (-0.5110637E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0447453 magnetization
Broyden mixing:
rms(total) = 0.22922E-03 rms(broyden)= 0.22918E-03
rms(prec ) = 0.30596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.6354 4.6377 2.7492 2.5539 2.1060 1.0850 1.0850 0.9697 0.9697 1.1576
1.1576 1.2152 1.2152 0.9381 0.9381 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.03650839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47145621
PAW double counting = 5797.87855389 -5736.44637497
entropy T*S EENTRO = 0.02625095
eigenvalues EBANDS = -564.98629152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39500370 eV
energy without entropy = -90.42125465 energy(sigma->0) = -90.40375402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1196389E-04 (-0.3704566E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0447227 magnetization
Broyden mixing:
rms(total) = 0.17198E-03 rms(broyden)= 0.17177E-03
rms(prec ) = 0.22231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.7456 4.6790 2.7168 2.6510 1.9076 1.9076 1.0772 1.0772 0.9674 0.9674
1.1315 1.1315 1.1631 1.1631 1.0349 0.9266 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.03936664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47175894
PAW double counting = 5797.87802871 -5736.44590626
entropy T*S EENTRO = 0.02624183
eigenvalues EBANDS = -564.98368236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39501567 eV
energy without entropy = -90.42125749 energy(sigma->0) = -90.40376294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2877775E-05 (-0.9593762E-07)
number of electron 50.0000030 magnetization
augmentation part 2.0447227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.06275893
-Hartree energ DENC = -2798.03789687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47155473
PAW double counting = 5797.70678391 -5736.27460178
entropy T*S EENTRO = 0.02624141
eigenvalues EBANDS = -564.98501008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39501855 eV
energy without entropy = -90.42125995 energy(sigma->0) = -90.40376568
--------------------------------------------------------------------------------------------------------
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 -79.8120 2 -79.7333 3 -79.6707 4 -79.5828 5 -93.1814
6 -93.1557 7 -92.8571 8 -92.8585 9 -39.7976 10 -39.7646
11 -39.6655 12 -39.7009 13 -39.5220 14 -39.4647 15 -39.7794
16 -39.8196 17 -39.7947 18 -43.9311
E-fermi : -5.8720 XC(G=0): -2.6779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2624 2.00000
2 -24.0545 2.00000
3 -23.6991 2.00000
4 -23.4161 2.00000
5 -14.2082 2.00000
6 -13.3791 2.00000
7 -12.6167 2.00000
8 -11.6364 2.00000
9 -10.5774 2.00000
10 -9.7608 2.00000
11 -9.5256 2.00000
12 -9.2750 2.00000
13 -9.0447 2.00000
14 -8.6910 2.00000
15 -8.4770 2.00000
16 -8.2194 2.00000
17 -8.0351 2.00000
18 -7.7427 2.00000
19 -7.1556 2.00000
20 -6.8743 2.00000
21 -6.7619 2.00000
22 -6.5390 2.00003
23 -6.3585 2.00312
24 -6.1529 2.06322
25 -6.0139 1.92629
26 -0.1191 0.00000
27 0.0894 0.00000
28 0.5125 0.00000
29 0.6039 0.00000
30 0.6969 0.00000
31 1.0806 0.00000
32 1.4132 0.00000
33 1.4709 0.00000
34 1.5859 0.00000
35 1.7378 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2628 2.00000
2 -24.0550 2.00000
3 -23.6996 2.00000
4 -23.4167 2.00000
5 -14.2084 2.00000
6 -13.3794 2.00000
7 -12.6172 2.00000
8 -11.6367 2.00000
9 -10.5771 2.00000
10 -9.7606 2.00000
11 -9.5282 2.00000
12 -9.2753 2.00000
13 -9.0443 2.00000
14 -8.6914 2.00000
15 -8.4770 2.00000
16 -8.2191 2.00000
17 -8.0362 2.00000
18 -7.7437 2.00000
19 -7.1583 2.00000
20 -6.8759 2.00000
21 -6.7620 2.00000
22 -6.5399 2.00002
23 -6.3601 2.00301
24 -6.1466 2.06544
25 -6.0211 1.94935
26 -0.0839 0.00000
27 0.1719 0.00000
28 0.5552 0.00000
29 0.6195 0.00000
30 0.7419 0.00000
31 0.8691 0.00000
32 1.2633 0.00000
33 1.4331 0.00000
34 1.6288 0.00000
35 1.7250 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2628 2.00000
2 -24.0550 2.00000
3 -23.6998 2.00000
4 -23.4166 2.00000
5 -14.2082 2.00000
6 -13.3793 2.00000
7 -12.6178 2.00000
8 -11.6369 2.00000
9 -10.5750 2.00000
10 -9.7633 2.00000
11 -9.5261 2.00000
12 -9.2758 2.00000
13 -9.0446 2.00000
14 -8.6901 2.00000
15 -8.4783 2.00000
16 -8.2216 2.00000
17 -8.0382 2.00000
18 -7.7415 2.00000
19 -7.1555 2.00000
20 -6.8770 2.00000
21 -6.7652 2.00000
22 -6.5413 2.00002
23 -6.3548 2.00338
24 -6.1535 2.06300
25 -6.0110 1.91612
26 -0.1065 0.00000
27 0.1914 0.00000
28 0.4978 0.00000
29 0.5977 0.00000
30 0.8608 0.00000
31 0.9866 0.00000
32 1.0363 0.00000
33 1.4381 0.00000
34 1.5449 0.00000
35 1.6974 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2629 2.00000
2 -24.0549 2.00000
3 -23.6996 2.00000
4 -23.4167 2.00000
5 -14.2084 2.00000
6 -13.3792 2.00000
7 -12.6173 2.00000
8 -11.6369 2.00000
9 -10.5774 2.00000
10 -9.7614 2.00000
11 -9.5263 2.00000
12 -9.2766 2.00000
13 -9.0438 2.00000
14 -8.6908 2.00000
15 -8.4777 2.00000
16 -8.2206 2.00000
17 -8.0361 2.00000
18 -7.7431 2.00000
19 -7.1570 2.00000
20 -6.8737 2.00000
21 -6.7627 2.00000
22 -6.5396 2.00002
23 -6.3599 2.00303
24 -6.1539 2.06283
25 -6.0144 1.92796
26 -0.0872 0.00000
27 0.1698 0.00000
28 0.4947 0.00000
29 0.5831 0.00000
30 0.7577 0.00000
31 1.0202 0.00000
32 1.1610 0.00000
33 1.4371 0.00000
34 1.5551 0.00000
35 1.6631 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2627 2.00000
2 -24.0551 2.00000
3 -23.6996 2.00000
4 -23.4166 2.00000
5 -14.2082 2.00000
6 -13.3792 2.00000
7 -12.6179 2.00000
8 -11.6368 2.00000
9 -10.5744 2.00000
10 -9.7626 2.00000
11 -9.5284 2.00000
12 -9.2757 2.00000
13 -9.0437 2.00000
14 -8.6900 2.00000
15 -8.4779 2.00000
16 -8.2208 2.00000
17 -8.0386 2.00000
18 -7.7418 2.00000
19 -7.1574 2.00000
20 -6.8777 2.00000
21 -6.7643 2.00000
22 -6.5411 2.00002
23 -6.3554 2.00333
24 -6.1467 2.06541
25 -6.0177 1.93862
26 -0.0677 0.00000
27 0.2324 0.00000
28 0.5230 0.00000
29 0.6928 0.00000
30 0.8174 0.00000
31 0.9664 0.00000
32 1.1683 0.00000
33 1.2830 0.00000
34 1.4755 0.00000
35 1.5668 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2628 2.00000
2 -24.0550 2.00000
3 -23.6997 2.00000
4 -23.4165 2.00000
5 -14.2083 2.00000
6 -13.3790 2.00000
7 -12.6180 2.00000
8 -11.6371 2.00000
9 -10.5746 2.00000
10 -9.7635 2.00000
11 -9.5264 2.00000
12 -9.2769 2.00000
13 -9.0432 2.00000
14 -8.6891 2.00000
15 -8.4787 2.00000
16 -8.2223 2.00000
17 -8.0388 2.00000
18 -7.7412 2.00000
19 -7.1561 2.00000
20 -6.8756 2.00000
21 -6.7651 2.00000
22 -6.5411 2.00002
23 -6.3552 2.00335
24 -6.1540 2.06282
25 -6.0109 1.91565
26 -0.0834 0.00000
27 0.2269 0.00000
28 0.5660 0.00000
29 0.6224 0.00000
30 0.8129 0.00000
31 0.9723 0.00000
32 1.1085 0.00000
33 1.2781 0.00000
34 1.4863 0.00000
35 1.6586 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2628 2.00000
2 -24.0549 2.00000
3 -23.6996 2.00000
4 -23.4166 2.00000
5 -14.2085 2.00000
6 -13.3791 2.00000
7 -12.6173 2.00000
8 -11.6367 2.00000
9 -10.5768 2.00000
10 -9.7607 2.00000
11 -9.5283 2.00000
12 -9.2764 2.00000
13 -9.0430 2.00000
14 -8.6904 2.00000
15 -8.4773 2.00000
16 -8.2200 2.00000
17 -8.0363 2.00000
18 -7.7431 2.00000
19 -7.1591 2.00000
20 -6.8744 2.00000
21 -6.7621 2.00000
22 -6.5397 2.00002
23 -6.3607 2.00297
24 -6.1466 2.06545
25 -6.0213 1.94995
26 -0.0623 0.00000
27 0.2230 0.00000
28 0.5776 0.00000
29 0.6302 0.00000
30 0.7807 0.00000
31 0.9982 0.00000
32 1.2238 0.00000
33 1.3037 0.00000
34 1.4182 0.00000
35 1.6014 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2623 2.00000
2 -24.0547 2.00000
3 -23.6993 2.00000
4 -23.4162 2.00000
5 -14.2081 2.00000
6 -13.3788 2.00000
7 -12.6178 2.00000
8 -11.6364 2.00000
9 -10.5738 2.00000
10 -9.7625 2.00000
11 -9.5283 2.00000
12 -9.2764 2.00000
13 -9.0420 2.00000
14 -8.6886 2.00000
15 -8.4778 2.00000
16 -8.2211 2.00000
17 -8.0387 2.00000
18 -7.7408 2.00000
19 -7.1576 2.00000
20 -6.8759 2.00000
21 -6.7639 2.00000
22 -6.5406 2.00002
23 -6.3555 2.00333
24 -6.1462 2.06555
25 -6.0170 1.93662
26 -0.0397 0.00000
27 0.2655 0.00000
28 0.5022 0.00000
29 0.6990 0.00000
30 0.9181 0.00000
31 1.0742 0.00000
32 1.1318 0.00000
33 1.3162 0.00000
34 1.3755 0.00000
35 1.5089 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
13.701 -16.789 -0.027 -0.021 -0.004 0.034 0.027 0.005
-16.789 20.603 0.034 0.027 0.005 -0.043 -0.034 -0.006
-0.027 0.034 -10.269 0.024 -0.048 12.688 -0.032 0.064
-0.021 0.027 0.024 -10.285 0.068 -0.032 12.709 -0.090
-0.004 0.005 -0.048 0.068 -10.361 0.064 -0.090 12.810
0.034 -0.043 12.688 -0.032 0.064 -15.596 0.043 -0.087
0.027 -0.034 -0.032 12.709 -0.090 0.043 -15.625 0.122
0.005 -0.006 0.064 -0.090 12.810 -0.087 0.122 -15.761
total augmentation occupancy for first ion, spin component: 1
3.033 0.585 0.095 0.071 0.015 0.038 0.029 0.006
0.585 0.141 0.087 0.069 0.011 0.017 0.013 0.002
0.095 0.087 2.277 -0.048 0.100 0.280 -0.032 0.066
0.071 0.069 -0.048 2.315 -0.140 -0.032 0.303 -0.093
0.015 0.011 0.100 -0.140 2.462 0.066 -0.094 0.404
0.038 0.017 0.280 -0.032 0.066 0.039 -0.009 0.019
0.029 0.013 -0.032 0.303 -0.094 -0.009 0.046 -0.026
0.006 0.002 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ 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 29.18868 828.14577 -27.27376 8.66546 -144.26579 -608.22548
Hartree 759.80867 1285.77206 752.45871 -22.13822 -80.81218 -425.99049
E(xc) -204.25454 -203.73784 -204.48628 0.14256 -0.15543 -0.35669
Local -1362.63160 -2673.62170 -1317.81952 23.20825 216.89930 1017.20169
n-local 17.03700 16.62256 16.37718 0.25062 -0.53018 -0.59244
augment 6.84544 6.87233 8.03932 -0.57379 0.42890 0.72008
Kinetic 743.96871 730.61193 762.19426 -9.64649 8.10986 17.10145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5045720 -1.8018476 -2.9770425 -0.0916074 -0.3255175 -0.1418767
in kB -4.0127685 -2.8868794 -4.7697501 -0.1467714 -0.5215367 -0.2273117
external PRESSURE = -3.8897993 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
-----------------------------------------------------------------------------------------------
-.232E+02 0.150E+03 0.643E+02 0.216E+02 -.161E+03 -.730E+02 0.126E+01 0.110E+02 0.882E+01 0.831E-04 -.252E-03 0.241E-03
-.255E+02 -.438E+02 0.120E+03 0.124E+02 0.395E+02 -.131E+03 0.130E+02 0.407E+01 0.109E+02 0.845E-05 0.216E-04 0.719E-04
0.132E+02 0.723E+02 -.152E+03 -.207E+01 -.776E+02 0.167E+03 -.108E+02 0.461E+01 -.143E+02 0.115E-03 -.167E-03 0.300E-03
0.112E+03 -.159E+03 0.465E+02 -.146E+03 0.165E+03 -.634E+02 0.347E+02 -.655E+01 0.168E+02 0.540E-03 0.196E-03 0.521E-03
0.907E+02 0.145E+03 -.228E+01 -.934E+02 -.148E+03 0.212E+01 0.281E+01 0.321E+01 0.253E+00 0.325E-05 0.811E-04 0.408E-03
-.154E+03 0.663E+02 0.255E+02 0.158E+03 -.676E+02 -.253E+02 -.362E+01 0.148E+01 -.374E+00 0.694E-05 -.401E-04 0.624E-04
0.857E+02 -.443E+02 -.144E+03 -.870E+02 0.459E+02 0.146E+03 0.112E+01 -.122E+01 -.190E+01 0.189E-03 -.574E-03 0.342E-03
-.442E+02 -.143E+03 0.430E+02 0.444E+02 0.146E+03 -.430E+02 -.235E+00 -.291E+01 0.385E-01 -.653E-04 0.471E-04 0.100E-03
0.127E+01 0.457E+02 -.224E+02 -.752E+00 -.487E+02 0.241E+02 -.481E+00 0.282E+01 -.156E+01 -.168E-04 -.328E-04 0.373E-04
0.441E+02 0.177E+02 0.255E+02 -.468E+02 -.178E+02 -.275E+02 0.263E+01 0.741E-01 0.184E+01 -.274E-05 -.298E-04 0.616E-04
-.297E+02 0.291E+02 0.344E+02 0.310E+02 -.309E+02 -.367E+02 -.131E+01 0.175E+01 0.236E+01 -.340E-06 -.486E-04 -.137E-05
-.426E+02 0.208E+01 -.287E+02 0.447E+02 -.163E+01 0.311E+02 -.203E+01 -.457E+00 -.236E+01 0.120E-04 -.223E-04 0.393E-04
0.478E+02 0.955E+00 -.200E+02 -.510E+02 -.135E+01 0.205E+02 0.315E+01 0.401E+00 -.508E+00 -.681E-05 -.363E-04 0.272E-04
-.105E+02 -.184E+02 -.450E+02 0.120E+02 0.194E+02 0.476E+02 -.147E+01 -.103E+01 -.260E+01 0.118E-04 0.500E-06 -.612E-05
0.243E+02 -.288E+02 0.200E+02 -.270E+02 0.301E+02 -.208E+02 0.270E+01 -.134E+01 0.827E+00 0.186E-04 0.454E-04 0.262E-04
-.291E+02 -.197E+02 0.282E+02 0.313E+02 0.204E+02 -.302E+02 -.220E+01 -.718E+00 0.209E+01 -.239E-04 0.389E-04 0.193E-05
-.201E+02 -.276E+02 -.257E+02 0.210E+02 0.287E+02 0.283E+02 -.833E+00 -.104E+01 -.270E+01 -.416E-04 0.310E-04 0.196E-04
-.702E+02 -.559E+02 0.132E+02 0.776E+02 0.593E+02 -.149E+02 -.741E+01 -.327E+01 0.162E+01 0.418E-03 0.189E-03 -.160E-04
-----------------------------------------------------------------------------------------------
-.310E+02 -.108E+02 -.192E+02 -.426E-13 0.128E-12 0.195E-13 0.310E+02 0.108E+02 0.192E+02 0.125E-02 -.553E-03 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53705 2.68292 4.81301 -0.253310 -0.141648 0.145730
5.42202 4.93383 3.65450 -0.000139 -0.203678 -0.000715
3.10641 3.60383 6.93186 0.271585 -0.620275 -0.259520
2.51973 6.13247 6.11807 0.040499 0.083003 -0.104517
3.25092 2.41854 5.79611 0.065838 0.330671 0.101241
5.85218 3.47530 4.27836 0.218570 0.221713 -0.180601
2.41042 5.02317 7.33569 -0.205198 0.348112 0.292045
5.64855 6.55762 3.57526 -0.008490 0.182554 0.090838
3.47072 1.14140 6.50161 0.035968 -0.160810 0.097553
2.03420 2.38357 4.95193 -0.116184 -0.015519 -0.085243
6.45602 2.66526 3.19239 0.009951 -0.031133 -0.018291
6.80948 3.69636 5.39958 -0.011376 -0.007503 0.044260
0.95857 4.83276 7.56478 -0.059277 0.006144 -0.037281
3.11022 5.50853 8.55660 0.029379 -0.032513 0.012772
4.35877 7.19993 3.18482 0.028808 -0.026950 -0.003220
6.70365 6.89894 2.57578 -0.009417 -0.012777 0.039523
6.04912 7.07161 4.93087 -0.010622 -0.011887 -0.099686
3.40284 6.49915 5.94935 -0.026586 0.092497 -0.034887
-----------------------------------------------------------------------------------
total drift: -0.025224 -0.012110 0.001582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3950185456 eV
energy without entropy= -90.4212599548 energy(sigma->0) = -90.40376568
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.987 0.004 4.224
2 1.233 2.977 0.005 4.215
3 1.236 2.977 0.005 4.219
4 1.247 2.944 0.011 4.201
5 0.671 0.958 0.306 1.936
6 0.670 0.963 0.314 1.947
7 0.677 0.973 0.308 1.958
8 0.686 0.979 0.206 1.871
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.886
User time (sec): 158.062
System time (sec): 0.824
Elapsed time (sec): 159.012
Maximum memory used (kb): 894740.
Average memory used (kb): N/A
Minor page faults: 176975
Major page faults: 0
Voluntary context switches: 3230