./iterations/neb0_image03_iter222_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 06:51:26
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 0.457 0.268 0.490- 6 1.63 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.351 0.700- 5 1.64 7 1.65
4 0.315 0.618 0.632- 18 1.00 7 1.68
5 0.324 0.238 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.65 4 1.68
8 0.565 0.657 0.361- 17 1.49 15 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.107 0.510 0.738- 7 1.49
14 0.317 0.536 0.870- 7 1.48
15 0.437 0.724 0.326- 8 1.49
16 0.666 0.684 0.255- 8 1.49
17 0.616 0.709 0.491- 8 1.49
18 0.258 0.635 0.552- 4 1.00
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)
0.456512510 0.267625970 0.490247610
0.533733660 0.495006690 0.368232580
0.304473600 0.350789320 0.700106980
0.315461060 0.618333410 0.631892090
0.323780830 0.238417520 0.582189160
0.582711650 0.351454660 0.429683980
0.256180770 0.503681190 0.738855360
0.564868640 0.656600550 0.361384540
0.340877870 0.106401780 0.649228370
0.206289380 0.239934580 0.489903840
0.641570250 0.270073190 0.320994010
0.682704400 0.376457730 0.536872220
0.107457640 0.509699260 0.737792890
0.316520640 0.536048970 0.869763740
0.437216730 0.724385900 0.325802840
0.665673160 0.683932340 0.255155860
0.615587330 0.708655160 0.490935380
0.258466060 0.635019860 0.552016220
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)
0.45651251 0.26762597 0.49024761
0.53373366 0.49500669 0.36823258
0.30447360 0.35078932 0.70010698
0.31546106 0.61833341 0.63189209
0.32378083 0.23841752 0.58218916
0.58271165 0.35145466 0.42968398
0.25618077 0.50368119 0.73885536
0.56486864 0.65660055 0.36138454
0.34087787 0.10640178 0.64922837
0.20628938 0.23993458 0.48990384
0.64157025 0.27007319 0.32099401
0.68270440 0.37645773 0.53687222
0.10745764 0.50969926 0.73779289
0.31652064 0.53604897 0.86976374
0.43721673 0.72438590 0.32580284
0.66567316 0.68393234 0.25515586
0.61558733 0.70865516 0.49093538
0.25846606 0.63501986 0.55201622
position of ions in cartesian coordinates (Angst):
4.56512510 2.67625970 4.90247610
5.33733660 4.95006690 3.68232580
3.04473600 3.50789320 7.00106980
3.15461060 6.18333410 6.31892090
3.23780830 2.38417520 5.82189160
5.82711650 3.51454660 4.29683980
2.56180770 5.03681190 7.38855360
5.64868640 6.56600550 3.61384540
3.40877870 1.06401780 6.49228370
2.06289380 2.39934580 4.89903840
6.41570250 2.70073190 3.20994010
6.82704400 3.76457730 5.36872220
1.07457640 5.09699260 7.37792890
3.16520640 5.36048970 8.69763740
4.37216730 7.24385900 3.25802840
6.65673160 6.83932340 2.55155860
6.15587330 7.08655160 4.90935380
2.58466060 6.35019860 5.52016220
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3625504E+03 (-0.1431859E+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 = 844.00040771
-Hartree energ DENC = -2640.06174869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73241505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00961665
eigenvalues EBANDS = -273.85510509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.55040362 eV
energy without entropy = 362.54078697 energy(sigma->0) = 362.54719807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3621964E+03 (-0.3514725E+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 = 844.00040771
-Hartree energ DENC = -2640.06174869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73241505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00332807
eigenvalues EBANDS = -636.04522386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.35399626 eV
energy without entropy = 0.35066820 energy(sigma->0) = 0.35288691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9634964E+02 (-0.9602901E+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 = 844.00040771
-Hartree energ DENC = -2640.06174869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73241505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02168735
eigenvalues EBANDS = -732.41322257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99564317 eV
energy without entropy = -96.01733052 energy(sigma->0) = -96.00287229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4223825E+01 (-0.4213001E+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 = 844.00040771
-Hartree energ DENC = -2640.06174869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73241505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559783
eigenvalues EBANDS = -736.64095850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21946861 eV
energy without entropy = -100.24506644 energy(sigma->0) = -100.22800122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8428610E-01 (-0.8425383E-01)
number of electron 49.9999986 magnetization
augmentation part 2.6623769 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22164E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2640.06174869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73241505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02527065
eigenvalues EBANDS = -736.72491741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30375471 eV
energy without entropy = -100.32902536 energy(sigma->0) = -100.31217826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8595599E+01 (-0.3093671E+01)
number of electron 49.9999988 magnetization
augmentation part 2.0995732 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2743.09419283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48065196
PAW double counting = 3100.40510083 -3038.80675129
entropy T*S EENTRO = 0.02875208
eigenvalues EBANDS = -630.35727554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70815588 eV
energy without entropy = -91.73690796 energy(sigma->0) = -91.71773991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8412155E+00 (-0.1799578E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0134815 magnetization
Broyden mixing:
rms(total) = 0.48543E+00 rms(broyden)= 0.48537E+00
rms(prec ) = 0.59399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1345 1.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2769.35355784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56690913
PAW double counting = 4715.29901828 -4653.80324784
entropy T*S EENTRO = 0.02449264
eigenvalues EBANDS = -605.23611366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86694039 eV
energy without entropy = -90.89143302 energy(sigma->0) = -90.87510460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3973545E+00 (-0.5728527E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0368287 magnetization
Broyden mixing:
rms(total) = 0.16824E+00 rms(broyden)= 0.16822E+00
rms(prec ) = 0.23171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1919 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2784.55982349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81825541
PAW double counting = 5432.33084243 -5370.83520599
entropy T*S EENTRO = 0.02269945
eigenvalues EBANDS = -590.88191264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46958593 eV
energy without entropy = -90.49228538 energy(sigma->0) = -90.47715241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9224720E-01 (-0.1367787E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0402055 magnetization
Broyden mixing:
rms(total) = 0.44269E-01 rms(broyden)= 0.44246E-01
rms(prec ) = 0.89841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.3768 1.1095 1.1095 1.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2800.73458772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85220571
PAW double counting = 5732.80579696 -5671.36540031
entropy T*S EENTRO = 0.02165994
eigenvalues EBANDS = -575.59257220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37733873 eV
energy without entropy = -90.39899867 energy(sigma->0) = -90.38455871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7212536E-02 (-0.5353151E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0286587 magnetization
Broyden mixing:
rms(total) = 0.34791E-01 rms(broyden)= 0.34773E-01
rms(prec ) = 0.58801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.2158 2.2158 0.9066 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2809.78489550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23696168
PAW double counting = 5772.01729827 -5710.59147294
entropy T*S EENTRO = 0.02009264
eigenvalues EBANDS = -566.90366926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37012619 eV
energy without entropy = -90.39021884 energy(sigma->0) = -90.37682374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3726569E-02 (-0.8181933E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0316725 magnetization
Broyden mixing:
rms(total) = 0.14101E-01 rms(broyden)= 0.14099E-01
rms(prec ) = 0.34993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.6439 2.0037 1.0431 1.1215 1.2062 1.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2810.49223395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17231020
PAW double counting = 5717.30254967 -5655.84225266
entropy T*S EENTRO = 0.02018560
eigenvalues EBANDS = -566.16997051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37385276 eV
energy without entropy = -90.39403836 energy(sigma->0) = -90.38058130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4076990E-02 (-0.8609703E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0360681 magnetization
Broyden mixing:
rms(total) = 0.14823E-01 rms(broyden)= 0.14812E-01
rms(prec ) = 0.25709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
2.6786 2.6786 0.9707 1.1581 1.1581 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2813.22489547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25062562
PAW double counting = 5714.58145154 -5653.10639140
entropy T*S EENTRO = 0.02004590
eigenvalues EBANDS = -563.53432485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37792975 eV
energy without entropy = -90.39797565 energy(sigma->0) = -90.38461172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.2866963E-02 (-0.2141076E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0342747 magnetization
Broyden mixing:
rms(total) = 0.85140E-02 rms(broyden)= 0.85117E-02
rms(prec ) = 0.15935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
3.3780 2.5634 1.9104 0.9090 1.0841 1.0841 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2814.20206908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24163783
PAW double counting = 5697.28333103 -5635.80586602
entropy T*S EENTRO = 0.01954926
eigenvalues EBANDS = -562.55293863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38079672 eV
energy without entropy = -90.40034597 energy(sigma->0) = -90.38731313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3431931E-02 (-0.1604534E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0327428 magnetization
Broyden mixing:
rms(total) = 0.69776E-02 rms(broyden)= 0.69744E-02
rms(prec ) = 0.10522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
4.1974 2.4267 2.4267 1.1383 1.1383 1.0524 0.8588 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2815.66400984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28137465
PAW double counting = 5709.17241790 -5647.69541909
entropy T*S EENTRO = 0.01917050
eigenvalues EBANDS = -561.13332168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38422865 eV
energy without entropy = -90.40339915 energy(sigma->0) = -90.39061881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2273616E-02 (-0.4181040E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0319266 magnetization
Broyden mixing:
rms(total) = 0.57490E-02 rms(broyden)= 0.57483E-02
rms(prec ) = 0.81810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
5.0157 2.5451 2.4527 1.0280 1.0280 1.2204 1.1012 1.1012 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.20367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29552862
PAW double counting = 5713.71680162 -5652.24254867
entropy T*S EENTRO = 0.01912388
eigenvalues EBANDS = -560.60729120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38650226 eV
energy without entropy = -90.40562614 energy(sigma->0) = -90.39287689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1283537E-02 (-0.5924248E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0336040 magnetization
Broyden mixing:
rms(total) = 0.18538E-02 rms(broyden)= 0.18473E-02
rms(prec ) = 0.34495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
5.8997 2.7645 2.5144 1.7003 1.0303 1.0303 1.1121 1.1121 0.9546 0.9546
0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.12231017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28096073
PAW double counting = 5708.29381175 -5646.81616708
entropy T*S EENTRO = 0.01926447
eigenvalues EBANDS = -560.67890440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38778580 eV
energy without entropy = -90.40705027 energy(sigma->0) = -90.39420729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1035694E-02 (-0.1475237E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0338294 magnetization
Broyden mixing:
rms(total) = 0.28730E-02 rms(broyden)= 0.28727E-02
rms(prec ) = 0.36662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
6.1136 2.8855 2.2204 2.2204 1.0354 1.0354 1.1579 1.1579 1.1399 0.8864
0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.10565585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27506023
PAW double counting = 5708.16824372 -5646.69063161
entropy T*S EENTRO = 0.01924361
eigenvalues EBANDS = -560.69064051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38882149 eV
energy without entropy = -90.40806511 energy(sigma->0) = -90.39523603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4721565E-03 (-0.6091161E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0340024 magnetization
Broyden mixing:
rms(total) = 0.18555E-02 rms(broyden)= 0.18553E-02
rms(prec ) = 0.24218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
6.7930 3.7282 2.5991 2.1758 1.7062 1.0573 1.0573 1.0852 1.0852 0.9789
0.9789 0.9097 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.05080459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27022522
PAW double counting = 5708.68792488 -5647.20925903
entropy T*S EENTRO = 0.01917596
eigenvalues EBANDS = -560.74211499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38929365 eV
energy without entropy = -90.40846961 energy(sigma->0) = -90.39568564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1787210E-03 (-0.9008786E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0333058 magnetization
Broyden mixing:
rms(total) = 0.85777E-03 rms(broyden)= 0.85578E-03
rms(prec ) = 0.11020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.2509 3.8771 2.5491 2.2999 1.4806 1.0733 1.0733 1.0800 1.0800 1.1039
1.1039 0.9844 0.9069 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.12035417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27475397
PAW double counting = 5711.75525386 -5650.27788006
entropy T*S EENTRO = 0.01913974
eigenvalues EBANDS = -560.67594461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38947237 eV
energy without entropy = -90.40861211 energy(sigma->0) = -90.39585228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4699799E-04 (-0.8801845E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0333396 magnetization
Broyden mixing:
rms(total) = 0.58679E-03 rms(broyden)= 0.58670E-03
rms(prec ) = 0.74531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.3909 3.9233 2.4914 2.4914 1.7010 1.0929 1.0929 1.2745 1.1787 1.1787
1.0408 1.0408 0.9348 0.8183 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.09927708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27366182
PAW double counting = 5710.92756306 -5649.45009493
entropy T*S EENTRO = 0.01916786
eigenvalues EBANDS = -560.69609900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38951937 eV
energy without entropy = -90.40868723 energy(sigma->0) = -90.39590866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5826537E-04 (-0.1270332E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0333407 magnetization
Broyden mixing:
rms(total) = 0.35491E-03 rms(broyden)= 0.35463E-03
rms(prec ) = 0.45561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.6557 4.5120 2.6195 2.6195 2.0261 1.2726 1.2726 1.0620 1.0620 1.3419
1.1435 1.1435 0.9350 0.9350 0.9013 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.09539991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27378569
PAW double counting = 5710.14622045 -5648.66876469
entropy T*S EENTRO = 0.01918815
eigenvalues EBANDS = -560.70016623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38957764 eV
energy without entropy = -90.40876578 energy(sigma->0) = -90.39597368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1312411E-04 (-0.2476080E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0333511 magnetization
Broyden mixing:
rms(total) = 0.23163E-03 rms(broyden)= 0.23159E-03
rms(prec ) = 0.28040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.7063 4.7285 2.7958 2.6392 2.0203 1.5473 1.3404 1.3404 1.0722 1.0722
1.1170 1.1170 0.9147 0.9147 0.8862 0.8862 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.09496510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27380598
PAW double counting = 5710.22653068 -5648.74894969
entropy T*S EENTRO = 0.01916643
eigenvalues EBANDS = -560.70073796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38959076 eV
energy without entropy = -90.40875719 energy(sigma->0) = -90.39597957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4181888E-05 (-0.2220265E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0333511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.00040771
-Hartree energ DENC = -2816.09262139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27365718
PAW double counting = 5710.02668849 -5648.54903211
entropy T*S EENTRO = 0.01915708
eigenvalues EBANDS = -560.70300310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38959494 eV
energy without entropy = -90.40875202 energy(sigma->0) = -90.39598063
--------------------------------------------------------------------------------------------------------
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 -79.6787 2 -79.6218 3 -79.6444 4 -79.6115 5 -93.1051
6 -93.0322 7 -93.0307 8 -92.6590 9 -39.6003 10 -39.5916
11 -39.5893 12 -39.5902 13 -39.6975 14 -39.7126 15 -39.6612
16 -39.6079 17 -39.6344 18 -43.6850
E-fermi : -5.7597 XC(G=0): -2.6722 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1354 2.00000
2 -23.9065 2.00000
3 -23.6107 2.00000
4 -23.3169 2.00000
5 -14.0914 2.00000
6 -13.2971 2.00000
7 -12.4653 2.00000
8 -11.4719 2.00000
9 -10.4638 2.00000
10 -9.8577 2.00000
11 -9.4437 2.00000
12 -9.1659 2.00000
13 -8.9943 2.00000
14 -8.7475 2.00000
15 -8.2759 2.00000
16 -8.0533 2.00000
17 -7.8681 2.00000
18 -7.6483 2.00000
19 -7.2267 2.00000
20 -6.7831 2.00000
21 -6.6298 2.00000
22 -6.4377 2.00002
23 -6.4119 2.00004
24 -6.1202 2.02869
25 -5.9152 1.96789
26 -0.1506 0.00000
27 0.1993 0.00000
28 0.5973 0.00000
29 0.6286 0.00000
30 0.6621 0.00000
31 1.0993 0.00000
32 1.4894 0.00000
33 1.5568 0.00000
34 1.6440 0.00000
35 1.6665 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1358 2.00000
2 -23.9072 2.00000
3 -23.6111 2.00000
4 -23.3174 2.00000
5 -14.0916 2.00000
6 -13.2974 2.00000
7 -12.4658 2.00000
8 -11.4725 2.00000
9 -10.4627 2.00000
10 -9.8590 2.00000
11 -9.4454 2.00000
12 -9.1654 2.00000
13 -8.9941 2.00000
14 -8.7484 2.00000
15 -8.2766 2.00000
16 -8.0536 2.00000
17 -7.8688 2.00000
18 -7.6483 2.00000
19 -7.2281 2.00000
20 -6.7847 2.00000
21 -6.6306 2.00000
22 -6.4406 2.00002
23 -6.4123 2.00004
24 -6.1154 2.03056
25 -5.9210 1.98329
26 -0.0307 0.00000
27 0.2662 0.00000
28 0.5201 0.00000
29 0.6112 0.00000
30 0.7150 0.00000
31 0.9512 0.00000
32 1.2220 0.00000
33 1.4829 0.00000
34 1.6891 0.00000
35 1.7761 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1359 2.00000
2 -23.9072 2.00000
3 -23.6111 2.00000
4 -23.3173 2.00000
5 -14.0914 2.00000
6 -13.2974 2.00000
7 -12.4663 2.00000
8 -11.4724 2.00000
9 -10.4616 2.00000
10 -9.8593 2.00000
11 -9.4469 2.00000
12 -9.1660 2.00000
13 -8.9933 2.00000
14 -8.7451 2.00000
15 -8.2767 2.00000
16 -8.0582 2.00000
17 -7.8706 2.00000
18 -7.6505 2.00000
19 -7.2265 2.00000
20 -6.7834 2.00000
21 -6.6311 2.00000
22 -6.4330 2.00002
23 -6.4149 2.00004
24 -6.1217 2.02812
25 -5.9120 1.95881
26 -0.1291 0.00000
27 0.2730 0.00000
28 0.5222 0.00000
29 0.6255 0.00000
30 0.8960 0.00000
31 1.0241 0.00000
32 1.0913 0.00000
33 1.5629 0.00000
34 1.6389 0.00000
35 1.6665 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1359 2.00000
2 -23.9071 2.00000
3 -23.6112 2.00000
4 -23.3172 2.00000
5 -14.0917 2.00000
6 -13.2972 2.00000
7 -12.4661 2.00000
8 -11.4723 2.00000
9 -10.4639 2.00000
10 -9.8581 2.00000
11 -9.4444 2.00000
12 -9.1673 2.00000
13 -8.9933 2.00000
14 -8.7489 2.00000
15 -8.2744 2.00000
16 -8.0546 2.00000
17 -7.8685 2.00000
18 -7.6501 2.00000
19 -7.2290 2.00000
20 -6.7815 2.00000
21 -6.6303 2.00000
22 -6.4392 2.00002
23 -6.4124 2.00004
24 -6.1214 2.02823
25 -5.9158 1.96961
26 -0.1358 0.00000
27 0.2247 0.00000
28 0.5304 0.00000
29 0.6507 0.00000
30 0.8043 0.00000
31 1.0600 0.00000
32 1.2891 0.00000
33 1.4764 0.00000
34 1.5309 0.00000
35 1.7539 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1359 2.00000
2 -23.9071 2.00000
3 -23.6110 2.00000
4 -23.3173 2.00000
5 -14.0914 2.00000
6 -13.2973 2.00000
7 -12.4665 2.00000
8 -11.4726 2.00000
9 -10.4603 2.00000
10 -9.8600 2.00000
11 -9.4482 2.00000
12 -9.1649 2.00000
13 -8.9925 2.00000
14 -8.7457 2.00000
15 -8.2769 2.00000
16 -8.0579 2.00000
17 -7.8708 2.00000
18 -7.6497 2.00000
19 -7.2271 2.00000
20 -6.7842 2.00000
21 -6.6308 2.00000
22 -6.4351 2.00002
23 -6.4145 2.00004
24 -6.1161 2.03028
25 -5.9171 1.97315
26 -0.0215 0.00000
27 0.3126 0.00000
28 0.5196 0.00000
29 0.6651 0.00000
30 0.8060 0.00000
31 1.0163 0.00000
32 1.1651 0.00000
33 1.3214 0.00000
34 1.4135 0.00000
35 1.7138 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1358 2.00000
2 -23.9070 2.00000
3 -23.6111 2.00000
4 -23.3173 2.00000
5 -14.0914 2.00000
6 -13.2971 2.00000
7 -12.4667 2.00000
8 -11.4722 2.00000
9 -10.4613 2.00000
10 -9.8592 2.00000
11 -9.4472 2.00000
12 -9.1670 2.00000
13 -8.9915 2.00000
14 -8.7462 2.00000
15 -8.2746 2.00000
16 -8.0589 2.00000
17 -7.8703 2.00000
18 -7.6515 2.00000
19 -7.2280 2.00000
20 -6.7812 2.00000
21 -6.6309 2.00000
22 -6.4339 2.00002
23 -6.4149 2.00004
24 -6.1222 2.02794
25 -5.9117 1.95798
26 -0.1365 0.00000
27 0.2727 0.00000
28 0.6252 0.00000
29 0.6601 0.00000
30 0.8277 0.00000
31 1.0275 0.00000
32 1.2552 0.00000
33 1.3902 0.00000
34 1.5316 0.00000
35 1.6507 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1358 2.00000
2 -23.9071 2.00000
3 -23.6111 2.00000
4 -23.3173 2.00000
5 -14.0917 2.00000
6 -13.2972 2.00000
7 -12.4661 2.00000
8 -11.4723 2.00000
9 -10.4625 2.00000
10 -9.8588 2.00000
11 -9.4456 2.00000
12 -9.1662 2.00000
13 -8.9926 2.00000
14 -8.7495 2.00000
15 -8.2746 2.00000
16 -8.0544 2.00000
17 -7.8686 2.00000
18 -7.6492 2.00000
19 -7.2295 2.00000
20 -6.7825 2.00000
21 -6.6301 2.00000
22 -6.4416 2.00002
23 -6.4122 2.00004
24 -6.1158 2.03041
25 -5.9209 1.98315
26 -0.0416 0.00000
27 0.2607 0.00000
28 0.5900 0.00000
29 0.6442 0.00000
30 0.7994 0.00000
31 1.0487 0.00000
32 1.2140 0.00000
33 1.3579 0.00000
34 1.4747 0.00000
35 1.7088 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1355 2.00000
2 -23.9068 2.00000
3 -23.6107 2.00000
4 -23.3169 2.00000
5 -14.0913 2.00000
6 -13.2969 2.00000
7 -12.4666 2.00000
8 -11.4720 2.00000
9 -10.4597 2.00000
10 -9.8597 2.00000
11 -9.4481 2.00000
12 -9.1656 2.00000
13 -8.9907 2.00000
14 -8.7463 2.00000
15 -8.2743 2.00000
16 -8.0582 2.00000
17 -7.8702 2.00000
18 -7.6503 2.00000
19 -7.2280 2.00000
20 -6.7816 2.00000
21 -6.6299 2.00000
22 -6.4355 2.00002
23 -6.4142 2.00004
24 -6.1159 2.03036
25 -5.9163 1.97108
26 -0.0379 0.00000
27 0.2989 0.00000
28 0.5598 0.00000
29 0.7088 0.00000
30 0.9071 0.00000
31 1.0886 0.00000
32 1.1913 0.00000
33 1.3371 0.00000
34 1.3802 0.00000
35 1.6907 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.028 -0.015 0.002 0.035 0.019 -0.002
-16.763 20.569 0.035 0.019 -0.002 -0.045 -0.024 0.003
-0.028 0.035 -10.245 0.027 -0.050 12.654 -0.036 0.067
-0.015 0.019 0.027 -10.257 0.068 -0.036 12.670 -0.091
0.002 -0.002 -0.050 0.068 -10.331 0.067 -0.091 12.769
0.035 -0.045 12.654 -0.036 0.067 -15.549 0.048 -0.089
0.019 -0.024 -0.036 12.670 -0.091 0.048 -15.571 0.123
-0.002 0.003 0.067 -0.091 12.769 -0.089 0.123 -15.703
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.050 -0.005 0.038 0.020 -0.002
0.583 0.140 0.089 0.049 -0.006 0.017 0.009 -0.001
0.097 0.089 2.280 -0.054 0.101 0.283 -0.037 0.068
0.050 0.049 -0.054 2.310 -0.138 -0.037 0.301 -0.094
-0.005 -0.006 0.101 -0.138 2.456 0.068 -0.094 0.400
0.038 0.017 0.283 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.301 -0.094 -0.010 0.045 -0.026
-0.002 -0.001 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ 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 -93.91452 870.97667 66.93614 60.45577 -130.85898 -594.11063
Hartree 670.85921 1334.68234 810.54262 27.15571 -67.29781 -445.46450
E(xc) -204.17283 -203.51887 -204.10087 0.09666 -0.20639 -0.20977
Local -1162.57803 -2767.48158 -1456.57324 -84.66750 189.10555 1036.20697
n-local 16.34172 16.59490 17.49650 -0.23289 -0.07036 0.81770
augment 7.64148 6.92291 7.02183 -0.06626 0.45923 -0.23132
Kinetic 754.97782 731.18299 747.41808 -2.80011 9.35471 2.72262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3120859 -3.1075960 -3.7258875 -0.0586166 0.4859463 -0.2689155
in kB -5.3065489 -4.9789199 -5.9695326 -0.0939142 0.7785722 -0.4308503
external PRESSURE = -5.4183338 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.151E+03 0.542E+02 0.348E+02 -.163E+03 -.603E+02 -.837E+00 0.113E+02 0.623E+01 0.504E-05 -.327E-03 -.135E-03
-.140E+02 -.420E+02 0.127E+03 -.185E+01 0.386E+02 -.138E+03 0.158E+02 0.332E+01 0.110E+02 -.914E-04 0.939E-04 -.114E-03
0.465E+02 0.817E+02 -.153E+03 -.406E+02 -.890E+02 0.169E+03 -.591E+01 0.745E+01 -.160E+02 -.276E-03 0.271E-03 0.220E-03
-.830E+01 -.174E+03 -.187E+02 0.410E+02 0.189E+03 0.299E+02 -.335E+02 -.155E+02 -.118E+02 -.152E-03 0.340E-03 0.156E-03
0.940E+02 0.145E+03 0.556E+01 -.966E+02 -.148E+03 -.601E+01 0.257E+01 0.253E+01 0.354E+00 0.751E-03 0.127E-03 -.487E-03
-.154E+03 0.655E+02 0.305E+02 0.158E+03 -.664E+02 -.306E+02 -.407E+01 0.809E+00 0.105E+00 -.893E-03 -.571E-03 0.311E-03
0.951E+02 -.496E+02 -.133E+03 -.971E+02 0.514E+02 0.135E+03 0.224E+01 -.159E+01 -.248E+01 -.252E-03 0.169E-03 0.160E-03
-.502E+02 -.141E+03 0.442E+02 0.510E+02 0.145E+03 -.442E+02 -.882E+00 -.330E+01 0.133E-02 -.157E-03 0.744E-04 0.905E-05
0.306E+01 0.455E+02 -.204E+02 -.270E+01 -.482E+02 0.218E+02 -.369E+00 0.282E+01 -.144E+01 -.293E-04 -.113E-03 0.324E-04
0.436E+02 0.158E+02 0.276E+02 -.460E+02 -.158E+02 -.294E+02 0.244E+01 -.176E-01 0.195E+01 -.667E-04 0.210E-06 -.354E-04
-.297E+02 0.291E+02 0.350E+02 0.310E+02 -.309E+02 -.374E+02 -.128E+01 0.177E+01 0.236E+01 0.345E-05 -.824E-04 -.144E-04
-.445E+02 0.139E+01 -.271E+02 0.466E+02 -.852E+00 0.295E+02 -.212E+01 -.519E+00 -.227E+01 0.434E-04 -.238E-04 0.573E-04
0.493E+02 -.680E+01 -.130E+02 -.525E+02 0.689E+01 0.130E+02 0.314E+01 -.136E+00 0.116E-01 -.248E-04 0.251E-04 0.264E-04
-.737E+01 -.140E+02 -.469E+02 0.872E+01 0.148E+02 0.499E+02 -.135E+01 -.719E+00 -.289E+01 -.441E-04 0.477E-04 0.309E-04
0.242E+02 -.300E+02 0.198E+02 -.269E+02 0.315E+02 -.206E+02 0.266E+01 -.142E+01 0.759E+00 -.649E-04 0.646E-04 0.384E-05
-.291E+02 -.186E+02 0.299E+02 0.313E+02 0.192E+02 -.322E+02 -.210E+01 -.579E+00 0.222E+01 0.173E-04 0.485E-04 -.619E-04
-.237E+02 -.278E+02 -.241E+02 0.247E+02 0.289E+02 0.270E+02 -.105E+01 -.112E+01 -.276E+01 -.362E-04 0.656E-04 0.332E-04
0.594E+02 -.348E+02 0.709E+02 -.629E+02 0.361E+02 -.762E+02 0.418E+01 -.146E+01 0.615E+01 -.737E-04 0.512E-04 -.208E-04
-----------------------------------------------------------------------------------------------
0.204E+02 -.372E+01 0.853E+01 0.142E-13 -.853E-13 -.142E-13 -.204E+02 0.372E+01 -.853E+01 -.134E-02 0.260E-03 0.172E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56513 2.67626 4.90248 -0.113592 -0.041611 0.109119
5.33734 4.95007 3.68233 -0.015676 -0.064307 -0.015009
3.04474 3.50789 7.00107 -0.049125 0.136810 0.014819
3.15461 6.18333 6.31892 -0.782576 -0.130543 -0.618326
3.23781 2.38418 5.82189 0.029711 -0.083407 -0.103243
5.82712 3.51455 4.29684 0.091934 -0.026901 0.043881
2.56181 5.03681 7.38855 0.245290 0.208173 -0.405803
5.64869 6.56601 3.61385 -0.106383 0.093281 -0.079559
3.40878 1.06402 6.49228 -0.004025 0.087119 -0.057003
2.06289 2.39935 4.89904 0.006402 -0.002924 0.074609
6.41570 2.70073 3.20994 0.012735 -0.065481 -0.111988
6.82704 3.76458 5.36872 0.035933 0.014567 0.105379
1.07458 5.09699 7.37793 -0.055549 -0.048663 0.041811
3.16521 5.36049 8.69764 0.006172 0.021323 0.080154
4.37217 7.24386 3.25803 -0.041009 0.055721 0.005318
6.65673 6.83932 2.55156 0.045001 0.002478 -0.050434
6.15587 7.08655 4.90935 0.045422 -0.003067 0.106535
2.58466 6.35020 5.52016 0.649334 -0.152567 0.859738
-----------------------------------------------------------------------------------
total drift: 0.004257 0.002867 0.000764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3895949410 eV
energy without entropy= -90.4087520208 energy(sigma->0) = -90.39598063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.248 2.918 0.010 4.176
5 0.669 0.953 0.308 1.931
6 0.670 0.966 0.316 1.952
7 0.675 0.954 0.289 1.919
8 0.688 0.983 0.205 1.876
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.148 0.005 0.000 0.153
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.206
User time (sec): 159.831
System time (sec): 1.376
Elapsed time (sec): 161.363
Maximum memory used (kb): 896044.
Average memory used (kb): N/A
Minor page faults: 169304
Major page faults: 0
Voluntary context switches: 4450