iterations/neb0_image05_iter179_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:50:19
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 0.474 0.238 0.487- 6 1.64 5 1.65
2 0.545 0.496 0.490- 6 1.64 8 1.64
3 0.291 0.362 0.645- 5 1.63 7 1.64
4 0.210 0.590 0.519- 18 0.97 7 1.66
5 0.329 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.598 0.343 0.464- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.521 0.664- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.557 0.652 0.438- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.339 0.115 0.664- 5 1.49
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.49
12 0.705 0.314 0.564- 6 1.49
13 0.134 0.525 0.754- 7 1.49
14 0.368 0.594 0.722- 7 1.49
15 0.461 0.724 0.526- 8 1.49
16 0.517 0.667 0.295- 8 1.49
17 0.696 0.705 0.454- 8 1.49
18 0.263 0.667 0.494- 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)
0.473821680 0.238162420 0.487065160
0.544887510 0.496315010 0.490062070
0.291236260 0.362430280 0.644931150
0.209772120 0.590454220 0.519364060
0.328982540 0.225882420 0.564369760
0.597670080 0.342901550 0.464365540
0.252404120 0.520852030 0.663874700
0.557117340 0.652009590 0.438416320
0.339137450 0.115049520 0.663962720
0.225181540 0.200928520 0.460144320
0.645625480 0.331373220 0.324055000
0.704585890 0.313605730 0.563589580
0.134397990 0.524700420 0.754405840
0.368385120 0.594229950 0.722029050
0.460640910 0.724114760 0.526194030
0.517171880 0.667170170 0.295445710
0.695690960 0.705163400 0.454424790
0.263377140 0.667174730 0.494358340
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)
0.47382168 0.23816242 0.48706516
0.54488751 0.49631501 0.49006207
0.29123626 0.36243028 0.64493115
0.20977212 0.59045422 0.51936406
0.32898254 0.22588242 0.56436976
0.59767008 0.34290155 0.46436554
0.25240412 0.52085203 0.66387470
0.55711734 0.65200959 0.43841632
0.33913745 0.11504952 0.66396272
0.22518154 0.20092852 0.46014432
0.64562548 0.33137322 0.32405500
0.70458589 0.31360573 0.56358958
0.13439799 0.52470042 0.75440584
0.36838512 0.59422995 0.72202905
0.46064091 0.72411476 0.52619403
0.51717188 0.66717017 0.29544571
0.69569096 0.70516340 0.45442479
0.26337714 0.66717473 0.49435834
position of ions in cartesian coordinates (Angst):
4.73821680 2.38162420 4.87065160
5.44887510 4.96315010 4.90062070
2.91236260 3.62430280 6.44931150
2.09772120 5.90454220 5.19364060
3.28982540 2.25882420 5.64369760
5.97670080 3.42901550 4.64365540
2.52404120 5.20852030 6.63874700
5.57117340 6.52009590 4.38416320
3.39137450 1.15049520 6.63962720
2.25181540 2.00928520 4.60144320
6.45625480 3.31373220 3.24055000
7.04585890 3.13605730 5.63589580
1.34397990 5.24700420 7.54405840
3.68385120 5.94229950 7.22029050
4.60640910 7.24114760 5.26194030
5.17171880 6.67170170 2.95445710
6.95690960 7.05163400 4.54424790
2.63377140 6.67174730 4.94358340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4068 (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) : 0.3699519E+03 (-0.1430263E+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 = 989.75782891
-Hartree energ DENC = -2783.18046276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08091642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01948174
eigenvalues EBANDS = -269.41171753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.95190130 eV
energy without entropy = 369.97138304 energy(sigma->0) = 369.95839521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665663E+03 (-0.3539409E+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 = 989.75782891
-Hartree energ DENC = -2783.18046276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08091642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00873858
eigenvalues EBANDS = -636.00621363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38562552 eV
energy without entropy = 3.37688694 energy(sigma->0) = 3.38271266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9875615E+02 (-0.9842988E+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 = 989.75782891
-Hartree energ DENC = -2783.18046276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08091642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01733287
eigenvalues EBANDS = -734.77095743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37052398 eV
energy without entropy = -95.38785685 energy(sigma->0) = -95.37630161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4642591E+01 (-0.4631712E+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 = 989.75782891
-Hartree energ DENC = -2783.18046276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08091642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02315667
eigenvalues EBANDS = -739.41937256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01311532 eV
energy without entropy = -100.03627199 energy(sigma->0) = -100.02083421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9416379E-01 (-0.9411422E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6674243 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2783.18046276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08091642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02284935
eigenvalues EBANDS = -739.51322903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10727911 eV
energy without entropy = -100.13012846 energy(sigma->0) = -100.11489556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8538571E+01 (-0.3060517E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1104345 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2885.50503530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78288809
PAW double counting = 3107.20830465 -3045.61146601
entropy T*S EENTRO = 0.02420359
eigenvalues EBANDS = -633.86058326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56870812 eV
energy without entropy = -91.59291171 energy(sigma->0) = -91.57677598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7938736E+00 (-0.1872964E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0202866 magnetization
Broyden mixing:
rms(total) = 0.48253E+00 rms(broyden)= 0.48246E+00
rms(prec ) = 0.58859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1453 1.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2912.11756461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87222195
PAW double counting = 4747.14404722 -4685.66387639
entropy T*S EENTRO = 0.02360204
eigenvalues EBANDS = -608.42624481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77483449 eV
energy without entropy = -90.79843653 energy(sigma->0) = -90.78270184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3743353E+00 (-0.5272719E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0442623 magnetization
Broyden mixing:
rms(total) = 0.17048E+00 rms(broyden)= 0.17047E+00
rms(prec ) = 0.23272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.2100 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2926.90138768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06478040
PAW double counting = 5448.41099468 -5386.93197613
entropy T*S EENTRO = 0.02281233
eigenvalues EBANDS = -594.45870290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40049920 eV
energy without entropy = -90.42331153 energy(sigma->0) = -90.40810331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9019446E-01 (-0.1386043E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0473017 magnetization
Broyden mixing:
rms(total) = 0.43019E-01 rms(broyden)= 0.42995E-01
rms(prec ) = 0.87276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.3789 1.1081 1.1081 1.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2943.28960821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09968503
PAW double counting = 5768.01970992 -5706.60014810
entropy T*S EENTRO = 0.02341286
eigenvalues EBANDS = -578.95633635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31030473 eV
energy without entropy = -90.33371759 energy(sigma->0) = -90.31810902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7706951E-02 (-0.4772954E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0363151 magnetization
Broyden mixing:
rms(total) = 0.32322E-01 rms(broyden)= 0.32308E-01
rms(prec ) = 0.55295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.2810 2.2810 0.9307 1.1296 1.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2952.44914847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47021348
PAW double counting = 5802.20858328 -5740.80257297
entropy T*S EENTRO = 0.02382561
eigenvalues EBANDS = -570.14647883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30259778 eV
energy without entropy = -90.32642340 energy(sigma->0) = -90.31053965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3389300E-02 (-0.7001525E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0388329 magnetization
Broyden mixing:
rms(total) = 0.13596E-01 rms(broyden)= 0.13594E-01
rms(prec ) = 0.33157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.6629 2.0274 1.0771 1.0771 1.2210 1.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2953.45973940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41367163
PAW double counting = 5746.09665964 -5684.65581193
entropy T*S EENTRO = 0.02384588
eigenvalues EBANDS = -569.11759302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30598708 eV
energy without entropy = -90.32983296 energy(sigma->0) = -90.31393571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2785237E-02 (-0.6803224E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0433612 magnetization
Broyden mixing:
rms(total) = 0.12981E-01 rms(broyden)= 0.12970E-01
rms(prec ) = 0.24018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.6732 2.6732 0.9813 1.1462 1.1462 1.0904 1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2955.98565425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48344053
PAW double counting = 5744.03152987 -5682.57721963
entropy T*S EENTRO = 0.02371595
eigenvalues EBANDS = -566.67756490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30877232 eV
energy without entropy = -90.33248827 energy(sigma->0) = -90.31667764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2528500E-02 (-0.1647447E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0415710 magnetization
Broyden mixing:
rms(total) = 0.75093E-02 rms(broyden)= 0.75076E-02
rms(prec ) = 0.14924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
3.6640 2.5049 2.1502 0.9329 1.0821 1.0821 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2957.21521791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48389656
PAW double counting = 5727.90065924 -5666.44526779
entropy T*S EENTRO = 0.02372525
eigenvalues EBANDS = -565.45207628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31130082 eV
energy without entropy = -90.33502607 energy(sigma->0) = -90.31920924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3339887E-02 (-0.1293046E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0402387 magnetization
Broyden mixing:
rms(total) = 0.51314E-02 rms(broyden)= 0.51288E-02
rms(prec ) = 0.85717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
4.6262 2.5727 2.3417 1.1352 1.1352 1.1761 0.9126 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2958.77642501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52089846
PAW double counting = 5739.95911194 -5678.50434576
entropy T*S EENTRO = 0.02369865
eigenvalues EBANDS = -563.93055909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31464071 eV
energy without entropy = -90.33833936 energy(sigma->0) = -90.32254026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2822586E-02 (-0.4403636E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0393553 magnetization
Broyden mixing:
rms(total) = 0.44695E-02 rms(broyden)= 0.44684E-02
rms(prec ) = 0.64675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
5.6027 2.7350 2.3417 1.6739 1.0566 1.0566 1.0844 1.0844 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.23855721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52746092
PAW double counting = 5742.15769879 -5680.70581323
entropy T*S EENTRO = 0.02365606
eigenvalues EBANDS = -563.47488873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31746329 eV
energy without entropy = -90.34111936 energy(sigma->0) = -90.32534865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1491048E-02 (-0.5272545E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0410553 magnetization
Broyden mixing:
rms(total) = 0.24037E-02 rms(broyden)= 0.24001E-02
rms(prec ) = 0.35622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
6.3766 3.0405 2.5152 1.8913 1.0115 1.0115 1.1056 1.1056 0.8782 0.9833
0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.10784972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51015493
PAW double counting = 5736.47946319 -5675.02295479
entropy T*S EENTRO = 0.02361759
eigenvalues EBANDS = -563.59436565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31895434 eV
energy without entropy = -90.34257193 energy(sigma->0) = -90.32682687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7171411E-03 (-0.8854054E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0412858 magnetization
Broyden mixing:
rms(total) = 0.25228E-02 rms(broyden)= 0.25226E-02
rms(prec ) = 0.31856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
6.8254 3.3006 2.4463 2.2997 1.0443 1.0443 1.2997 1.0998 1.0998 0.8870
0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.14931160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50938306
PAW double counting = 5737.41832027 -5675.96141957
entropy T*S EENTRO = 0.02363465
eigenvalues EBANDS = -563.55325841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31967148 eV
energy without entropy = -90.34330614 energy(sigma->0) = -90.32754970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3412515E-03 (-0.8675980E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0409971 magnetization
Broyden mixing:
rms(total) = 0.10527E-02 rms(broyden)= 0.10514E-02
rms(prec ) = 0.13717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
7.0801 3.7204 2.5863 2.1480 1.6232 1.0332 1.0332 1.0828 1.0828 0.9326
0.9326 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.12093289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50773773
PAW double counting = 5738.68664720 -5677.22957054
entropy T*S EENTRO = 0.02364830
eigenvalues EBANDS = -563.58052264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32001273 eV
energy without entropy = -90.34366103 energy(sigma->0) = -90.32789550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9805572E-04 (-0.2074423E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0407210 magnetization
Broyden mixing:
rms(total) = 0.48926E-03 rms(broyden)= 0.48870E-03
rms(prec ) = 0.67063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9487
7.3183 3.9625 2.6944 2.4421 1.7542 1.0446 1.0446 1.0662 1.0662 1.0435
1.0435 0.9326 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.16556710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51070216
PAW double counting = 5740.13051752 -5678.67433440
entropy T*S EENTRO = 0.02363941
eigenvalues EBANDS = -563.53804849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32011079 eV
energy without entropy = -90.34375020 energy(sigma->0) = -90.32799059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7144772E-04 (-0.1086297E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0406229 magnetization
Broyden mixing:
rms(total) = 0.43528E-03 rms(broyden)= 0.43515E-03
rms(prec ) = 0.55263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.6369 4.4089 2.6688 2.4883 1.8940 1.3643 1.0404 1.0404 1.0369 1.0369
1.0987 1.0987 0.9178 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.15198329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51013526
PAW double counting = 5739.81833193 -5678.36215754
entropy T*S EENTRO = 0.02363710
eigenvalues EBANDS = -563.55112580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32018224 eV
energy without entropy = -90.34381933 energy(sigma->0) = -90.32806127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2250866E-04 (-0.3820504E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0406307 magnetization
Broyden mixing:
rms(total) = 0.21299E-03 rms(broyden)= 0.21288E-03
rms(prec ) = 0.27223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.8976 4.5650 2.7191 2.7191 2.2041 1.7672 1.0626 1.0626 1.0835 1.0835
1.0591 1.0591 0.9103 0.9103 0.9599 0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.13912330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50961045
PAW double counting = 5739.48910102 -5678.03293698
entropy T*S EENTRO = 0.02363344
eigenvalues EBANDS = -563.56346948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32020474 eV
energy without entropy = -90.34383819 energy(sigma->0) = -90.32808256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1002861E-04 (-0.2851675E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0406850 magnetization
Broyden mixing:
rms(total) = 0.15302E-03 rms(broyden)= 0.15292E-03
rms(prec ) = 0.19656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.9019 4.8369 2.7893 2.7893 2.1905 1.7717 1.0694 1.0694 1.0777 1.0777
1.1198 1.1198 0.9957 0.9957 0.9640 0.9640 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.13325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50928687
PAW double counting = 5739.07397931 -5677.61778285
entropy T*S EENTRO = 0.02363251
eigenvalues EBANDS = -563.56905408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32021477 eV
energy without entropy = -90.34384728 energy(sigma->0) = -90.32809228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1140024E-05 (-0.6953254E-07)
number of electron 49.9999997 magnetization
augmentation part 2.0406850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.75782891
-Hartree energ DENC = -2959.13626765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50944865
PAW double counting = 5739.08232273 -5677.62611787
entropy T*S EENTRO = 0.02363454
eigenvalues EBANDS = -563.56621643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32021591 eV
energy without entropy = -90.34385046 energy(sigma->0) = -90.32809409
--------------------------------------------------------------------------------------------------------
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 -79.6950 2 -79.7828 3 -79.6109 4 -79.5084 5 -93.1083
6 -93.1415 7 -92.8833 8 -92.9379 9 -39.6701 10 -39.6286
11 -39.7079 12 -39.6570 13 -39.3691 14 -39.5072 15 -40.0259
16 -39.8771 17 -39.9070 18 -43.8617
E-fermi : -5.7325 XC(G=0): -2.6263 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.9953 2.00000
3 -23.6919 2.00000
4 -23.3536 2.00000
5 -14.0559 2.00000
6 -13.4565 2.00000
7 -12.5080 2.00000
8 -11.4812 2.00000
9 -10.6051 2.00000
10 -9.8003 2.00000
11 -9.7045 2.00000
12 -9.2820 2.00000
13 -8.8572 2.00000
14 -8.8073 2.00000
15 -8.4884 2.00000
16 -7.9613 2.00000
17 -7.9465 2.00000
18 -7.7520 2.00000
19 -7.1917 2.00000
20 -6.9670 2.00000
21 -6.7144 2.00000
22 -6.6326 2.00000
23 -6.3691 2.00006
24 -6.0350 2.05418
25 -5.8800 1.94454
26 -0.1062 0.00000
27 0.0699 0.00000
28 0.4125 0.00000
29 0.6489 0.00000
30 0.8281 0.00000
31 1.3297 0.00000
32 1.3871 0.00000
33 1.5008 0.00000
34 1.5609 0.00000
35 1.7752 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2323 2.00000
2 -23.9957 2.00000
3 -23.6925 2.00000
4 -23.3541 2.00000
5 -14.0562 2.00000
6 -13.4568 2.00000
7 -12.5087 2.00000
8 -11.4812 2.00000
9 -10.6056 2.00000
10 -9.8003 2.00000
11 -9.7038 2.00000
12 -9.2835 2.00000
13 -8.8573 2.00000
14 -8.8097 2.00000
15 -8.4885 2.00000
16 -7.9602 2.00000
17 -7.9480 2.00000
18 -7.7510 2.00000
19 -7.1932 2.00000
20 -6.9684 2.00000
21 -6.7141 2.00000
22 -6.6368 2.00000
23 -6.3699 2.00006
24 -6.0340 2.05463
25 -5.8839 1.95641
26 -0.0436 0.00000
27 0.2968 0.00000
28 0.4036 0.00000
29 0.6033 0.00000
30 0.8799 0.00000
31 0.9544 0.00000
32 1.2708 0.00000
33 1.4547 0.00000
34 1.5208 0.00000
35 1.6657 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2323 2.00000
2 -23.9958 2.00000
3 -23.6924 2.00000
4 -23.3541 2.00000
5 -14.0555 2.00000
6 -13.4570 2.00000
7 -12.5102 2.00000
8 -11.4820 2.00000
9 -10.6010 2.00000
10 -9.7984 2.00000
11 -9.7125 2.00000
12 -9.2818 2.00000
13 -8.8561 2.00000
14 -8.8057 2.00000
15 -8.4913 2.00000
16 -7.9629 2.00000
17 -7.9486 2.00000
18 -7.7536 2.00000
19 -7.1918 2.00000
20 -6.9643 2.00000
21 -6.7183 2.00000
22 -6.6283 2.00000
23 -6.3729 2.00006
24 -6.0351 2.05412
25 -5.8772 1.93548
26 -0.0545 0.00000
27 0.1218 0.00000
28 0.5640 0.00000
29 0.5885 0.00000
30 0.7062 0.00000
31 1.0428 0.00000
32 1.3597 0.00000
33 1.4003 0.00000
34 1.5537 0.00000
35 1.7614 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2322 2.00000
2 -23.9958 2.00000
3 -23.6925 2.00000
4 -23.3540 2.00000
5 -14.0562 2.00000
6 -13.4567 2.00000
7 -12.5084 2.00000
8 -11.4818 2.00000
9 -10.6054 2.00000
10 -9.8010 2.00000
11 -9.7049 2.00000
12 -9.2825 2.00000
13 -8.8575 2.00000
14 -8.8077 2.00000
15 -8.4893 2.00000
16 -7.9617 2.00000
17 -7.9469 2.00000
18 -7.7525 2.00000
19 -7.1918 2.00000
20 -6.9681 2.00000
21 -6.7152 2.00000
22 -6.6332 2.00000
23 -6.3703 2.00006
24 -6.0354 2.05400
25 -5.8808 1.94710
26 -0.1027 0.00000
27 0.1229 0.00000
28 0.5680 0.00000
29 0.6400 0.00000
30 0.7436 0.00000
31 1.1027 0.00000
32 1.2923 0.00000
33 1.4932 0.00000
34 1.6585 0.00000
35 1.6824 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2322 2.00000
2 -23.9958 2.00000
3 -23.6925 2.00000
4 -23.3540 2.00000
5 -14.0554 2.00000
6 -13.4570 2.00000
7 -12.5104 2.00000
8 -11.4814 2.00000
9 -10.6010 2.00000
10 -9.7979 2.00000
11 -9.7115 2.00000
12 -9.2829 2.00000
13 -8.8559 2.00000
14 -8.8077 2.00000
15 -8.4909 2.00000
16 -7.9626 2.00000
17 -7.9480 2.00000
18 -7.7520 2.00000
19 -7.1927 2.00000
20 -6.9650 2.00000
21 -6.7172 2.00000
22 -6.6315 2.00000
23 -6.3733 2.00006
24 -6.0334 2.05491
25 -5.8799 1.94416
26 0.0236 0.00000
27 0.3206 0.00000
28 0.4520 0.00000
29 0.6795 0.00000
30 0.7503 0.00000
31 0.9469 0.00000
32 1.2602 0.00000
33 1.2968 0.00000
34 1.4439 0.00000
35 1.5333 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2323 2.00000
2 -23.9958 2.00000
3 -23.6924 2.00000
4 -23.3540 2.00000
5 -14.0555 2.00000
6 -13.4569 2.00000
7 -12.5102 2.00000
8 -11.4818 2.00000
9 -10.6008 2.00000
10 -9.7986 2.00000
11 -9.7124 2.00000
12 -9.2819 2.00000
13 -8.8562 2.00000
14 -8.8056 2.00000
15 -8.4917 2.00000
16 -7.9627 2.00000
17 -7.9484 2.00000
18 -7.7535 2.00000
19 -7.1911 2.00000
20 -6.9646 2.00000
21 -6.7184 2.00000
22 -6.6282 2.00000
23 -6.3734 2.00006
24 -6.0348 2.05426
25 -5.8770 1.93504
26 -0.0468 0.00000
27 0.1360 0.00000
28 0.5717 0.00000
29 0.7054 0.00000
30 0.8373 0.00000
31 1.0365 0.00000
32 1.1797 0.00000
33 1.3052 0.00000
34 1.4616 0.00000
35 1.5646 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2323 2.00000
2 -23.9957 2.00000
3 -23.6925 2.00000
4 -23.3540 2.00000
5 -14.0562 2.00000
6 -13.4568 2.00000
7 -12.5087 2.00000
8 -11.4812 2.00000
9 -10.6053 2.00000
10 -9.8005 2.00000
11 -9.7039 2.00000
12 -9.2836 2.00000
13 -8.8573 2.00000
14 -8.8097 2.00000
15 -8.4888 2.00000
16 -7.9600 2.00000
17 -7.9480 2.00000
18 -7.7508 2.00000
19 -7.1924 2.00000
20 -6.9688 2.00000
21 -6.7140 2.00000
22 -6.6366 2.00000
23 -6.3703 2.00006
24 -6.0333 2.05496
25 -5.8840 1.95663
26 -0.0407 0.00000
27 0.3099 0.00000
28 0.4983 0.00000
29 0.7009 0.00000
30 0.8650 0.00000
31 0.9798 0.00000
32 1.1234 0.00000
33 1.3395 0.00000
34 1.5154 0.00000
35 1.6005 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2318 2.00000
2 -23.9954 2.00000
3 -23.6920 2.00000
4 -23.3536 2.00000
5 -14.0553 2.00000
6 -13.4568 2.00000
7 -12.5101 2.00000
8 -11.4810 2.00000
9 -10.6006 2.00000
10 -9.7978 2.00000
11 -9.7111 2.00000
12 -9.2826 2.00000
13 -8.8555 2.00000
14 -8.8074 2.00000
15 -8.4906 2.00000
16 -7.9621 2.00000
17 -7.9474 2.00000
18 -7.7514 2.00000
19 -7.1914 2.00000
20 -6.9647 2.00000
21 -6.7166 2.00000
22 -6.6309 2.00000
23 -6.3733 2.00006
24 -6.0321 2.05548
25 -5.8797 1.94363
26 0.0355 0.00000
27 0.3007 0.00000
28 0.4737 0.00000
29 0.7280 0.00000
30 0.9699 0.00000
31 1.0229 0.00000
32 1.1400 0.00000
33 1.2149 0.00000
34 1.3374 0.00000
35 1.5962 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
13.679 -16.761 -0.044 -0.025 0.008 0.055 0.032 -0.010
-16.761 20.567 0.056 0.032 -0.010 -0.070 -0.041 0.012
-0.044 0.056 -10.263 0.010 -0.050 12.679 -0.014 0.067
-0.025 0.032 0.010 -10.242 0.049 -0.014 12.650 -0.065
0.008 -0.010 -0.050 0.049 -10.346 0.067 -0.065 12.790
0.055 -0.070 12.679 -0.014 0.067 -15.584 0.019 -0.091
0.032 -0.041 -0.014 12.650 -0.065 0.019 -15.545 0.087
-0.010 0.012 0.067 -0.065 12.790 -0.091 0.087 -15.733
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.156 0.087 -0.028 0.063 0.036 -0.012
0.573 0.141 0.143 0.082 -0.026 0.029 0.016 -0.006
0.156 0.143 2.293 -0.024 0.103 0.298 -0.014 0.070
0.087 0.082 -0.024 2.269 -0.092 -0.014 0.272 -0.066
-0.028 -0.026 0.103 -0.092 2.461 0.070 -0.066 0.412
0.063 0.029 0.298 -0.014 0.070 0.043 -0.005 0.020
0.036 0.016 -0.014 0.272 -0.066 -0.005 0.038 -0.018
-0.012 -0.006 0.070 -0.066 0.412 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 479.45670 1121.20708 -610.90802 -34.44976 -108.72941 -455.53950
Hartree 1187.95709 1506.70126 264.48561 -44.73155 -65.25495 -320.13034
E(xc) -204.30116 -203.43621 -204.61843 0.12173 -0.10681 -0.30363
Local -2253.69821 -3171.14096 -250.03943 87.25293 167.36621 764.20942
n-local 16.69494 16.10161 17.16128 0.61430 -1.34742 -0.17947
augment 7.62989 5.99103 8.02522 -0.62698 0.53583 0.45971
Kinetic 756.19546 715.01671 765.29884 -8.07616 7.75576 11.08564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5322344 -2.0264180 -3.0618620 0.1045012 0.2192147 -0.3981619
in kB -4.0570886 -3.2466810 -4.9056459 0.1674295 0.3512209 -0.6379260
external PRESSURE = -4.0698052 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
-----------------------------------------------------------------------------------------------
-.566E+02 0.189E+03 0.823E+02 0.597E+02 -.207E+03 -.926E+02 -.319E+01 0.179E+02 0.103E+02 0.756E-05 -.317E-03 0.607E-04
-.816E+02 -.705E+02 -.584E+01 0.689E+02 0.697E+02 0.214E+02 0.129E+02 0.807E+00 -.157E+02 0.500E-03 0.121E-03 -.470E-03
0.843E+02 0.674E+02 -.151E+03 -.847E+02 -.709E+02 0.163E+03 0.329E+00 0.351E+01 -.126E+02 -.123E-03 -.191E-03 0.341E-03
0.166E+03 -.941E+02 0.104E+03 -.196E+03 0.764E+02 -.121E+03 0.303E+02 0.176E+02 0.172E+02 -.589E-06 -.451E-04 0.410E-03
0.914E+02 0.159E+03 -.795E+01 -.936E+02 -.161E+03 0.779E+01 0.213E+01 0.209E+01 0.938E-01 -.273E-03 -.504E-04 0.324E-03
-.166E+03 0.601E+02 0.556E+02 0.170E+03 -.605E+02 -.564E+02 -.319E+01 0.421E+00 0.840E+00 0.397E-03 -.320E-03 -.917E-04
0.538E+02 -.781E+02 -.147E+03 -.542E+02 0.813E+02 0.150E+03 0.226E+00 -.322E+01 -.265E+01 -.740E-05 -.123E-03 0.249E-03
-.555E+02 -.147E+03 0.622E+02 0.554E+02 0.150E+03 -.631E+02 -.707E-02 -.257E+01 0.925E+00 0.282E-04 0.544E-03 -.177E-03
0.485E+01 0.413E+02 -.318E+02 -.466E+01 -.435E+02 0.338E+02 -.220E+00 0.232E+01 -.211E+01 -.151E-04 -.267E-04 0.361E-04
0.383E+02 0.236E+02 0.313E+02 -.405E+02 -.241E+02 -.334E+02 0.219E+01 0.493E+00 0.221E+01 0.219E-04 -.111E-04 0.387E-04
-.273E+02 0.111E+02 0.469E+02 0.284E+02 -.114E+02 -.499E+02 -.102E+01 0.249E+00 0.300E+01 0.230E-04 -.133E-04 -.257E-04
-.438E+02 0.153E+02 -.248E+02 0.461E+02 -.159E+02 0.269E+02 -.228E+01 0.619E+00 -.213E+01 0.242E-04 0.235E-05 0.682E-05
0.376E+02 -.840E+01 -.387E+02 -.401E+02 0.847E+01 0.406E+02 0.252E+01 -.901E-01 -.193E+01 0.203E-04 -.255E-05 0.302E-04
-.210E+02 -.295E+02 -.403E+02 0.234E+02 0.310E+02 0.415E+02 -.244E+01 -.153E+01 -.123E+01 -.347E-04 0.242E-04 0.540E-04
0.502E+01 -.389E+02 -.141E+02 -.688E+01 0.407E+02 0.159E+02 0.191E+01 -.146E+01 -.189E+01 -.293E-05 0.789E-04 0.496E-05
0.170E+01 -.179E+02 0.445E+02 -.255E+01 0.182E+02 -.475E+02 0.823E+00 -.327E+00 0.298E+01 0.256E-05 0.453E-04 -.201E-04
-.370E+02 -.250E+02 0.185E+01 0.398E+02 0.261E+02 -.146E+01 -.290E+01 -.112E+01 -.322E+00 -.451E-04 0.530E-05 -.168E-04
-.270E+02 -.865E+02 0.338E+02 0.316E+02 0.933E+02 -.363E+02 -.446E+01 -.664E+01 0.234E+01 0.506E-04 0.630E-04 0.255E-04
-----------------------------------------------------------------------------------------------
-.335E+02 -.291E+02 0.675E+00 -.711E-13 0.156E-12 0.284E-13 0.335E+02 0.291E+02 -.678E+00 0.573E-03 -.216E-03 0.779E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73822 2.38162 4.87065 -0.027193 -0.003934 0.017511
5.44888 4.96315 4.90062 0.138871 -0.016285 -0.095935
2.91236 3.62430 6.44931 -0.061907 0.076606 0.090253
2.09772 5.90454 5.19364 -0.082704 -0.138354 0.146011
3.28983 2.25882 5.64370 -0.051266 -0.029748 -0.065332
5.97670 3.42902 4.64366 0.104232 -0.041201 -0.001575
2.52404 5.20852 6.63875 -0.125689 -0.012930 0.106009
5.57117 6.52010 4.38416 -0.041444 0.037046 0.029816
3.39137 1.15050 6.63963 -0.029127 0.051046 -0.090639
2.25182 2.00929 4.60144 0.023640 -0.080640 0.059586
6.45625 3.31373 3.24055 0.021338 -0.079249 -0.022799
7.04586 3.13606 5.63590 0.031902 -0.031495 -0.027249
1.34398 5.24700 7.54406 0.017514 -0.025762 -0.036124
3.68385 5.94230 7.22029 -0.005882 -0.043361 0.023228
4.60641 7.24115 5.26194 0.052909 0.286523 -0.070505
5.17172 6.67170 2.95446 -0.026208 -0.047957 -0.012683
6.95691 7.05163 4.54425 -0.039964 0.001073 0.071443
2.63377 6.67175 4.94358 0.100978 0.098624 -0.121017
-----------------------------------------------------------------------------------
total drift: -0.007635 -0.001636 -0.002329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3202159135 eV
energy without entropy= -90.3438504576 energy(sigma->0) = -90.32809409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.232 2.986 0.004 4.223
4 1.246 2.943 0.011 4.200
5 0.671 0.956 0.311 1.937
6 0.673 0.962 0.309 1.944
7 0.673 0.959 0.298 1.930
8 0.688 0.981 0.205 1.875
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.596
User time (sec): 159.792
System time (sec): 0.804
Elapsed time (sec): 160.786
Maximum memory used (kb): 889092.
Average memory used (kb): N/A
Minor page faults: 133938
Major page faults: 0
Voluntary context switches: 3771