iterations/neb0_image03_iter130_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 02:32:40
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 0.465 0.244 0.488- 5 1.64 6 1.64
2 0.526 0.485 0.383- 6 1.64 8 1.65
3 0.319 0.358 0.685- 7 1.64 5 1.64
4 0.324 0.607 0.593- 18 0.97 7 1.67
5 0.328 0.235 0.577- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.341 0.433- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.269 0.511 0.717- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.542 0.649 0.377- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.332 0.108 0.654- 5 1.49
10 0.210 0.240 0.487- 5 1.49
11 0.648 0.270 0.318- 6 1.49
12 0.683 0.365 0.544- 6 1.49
13 0.120 0.516 0.724- 7 1.49
14 0.330 0.551 0.847- 7 1.49
15 0.411 0.713 0.347- 8 1.49
16 0.637 0.680 0.266- 8 1.50
17 0.598 0.704 0.505- 8 1.50
18 0.284 0.696 0.586- 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)
0.465141390 0.244242740 0.487687720
0.526328080 0.484803870 0.383449240
0.318535330 0.358013240 0.685402980
0.323595080 0.607436890 0.592874090
0.328038260 0.234958510 0.576926150
0.586085060 0.340892220 0.433082040
0.268741820 0.510636360 0.717386770
0.541922280 0.649035950 0.376913760
0.331889020 0.107798760 0.653541360
0.209621840 0.239752790 0.486930930
0.648146070 0.270061160 0.317809340
0.682821350 0.365147520 0.544181180
0.119723040 0.515985140 0.723500840
0.329553860 0.550987690 0.847282660
0.410852090 0.712877490 0.347328770
0.637051340 0.680313120 0.265905160
0.597680430 0.703782750 0.504719180
0.284359820 0.695791830 0.586135710
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)
0.46514139 0.24424274 0.48768772
0.52632808 0.48480387 0.38344924
0.31853533 0.35801324 0.68540298
0.32359508 0.60743689 0.59287409
0.32803826 0.23495851 0.57692615
0.58608506 0.34089222 0.43308204
0.26874182 0.51063636 0.71738677
0.54192228 0.64903595 0.37691376
0.33188902 0.10779876 0.65354136
0.20962184 0.23975279 0.48693093
0.64814607 0.27006116 0.31780934
0.68282135 0.36514752 0.54418118
0.11972304 0.51598514 0.72350084
0.32955386 0.55098769 0.84728266
0.41085209 0.71287749 0.34732877
0.63705134 0.68031312 0.26590516
0.59768043 0.70378275 0.50471918
0.28435982 0.69579183 0.58613571
position of ions in cartesian coordinates (Angst):
4.65141390 2.44242740 4.87687720
5.26328080 4.84803870 3.83449240
3.18535330 3.58013240 6.85402980
3.23595080 6.07436890 5.92874090
3.28038260 2.34958510 5.76926150
5.86085060 3.40892220 4.33082040
2.68741820 5.10636360 7.17386770
5.41922280 6.49035950 3.76913760
3.31889020 1.07798760 6.53541360
2.09621840 2.39752790 4.86930930
6.48146070 2.70061160 3.17809340
6.82821350 3.65147520 5.44181180
1.19723040 5.15985140 7.23500840
3.29553860 5.50987690 8.47282660
4.10852090 7.12877490 3.47328770
6.37051340 6.80313120 2.65905160
5.97680430 7.03782750 5.04719180
2.84359820 6.95791830 5.86135710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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) : 0.3660492E+03 (-0.1431746E+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 = 942.06760956
-Hartree energ DENC = -2736.61585353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89442405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00521912
eigenvalues EBANDS = -272.02706676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.04915043 eV
energy without entropy = 366.04393131 energy(sigma->0) = 366.04741072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3639668E+03 (-0.3528103E+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 = 942.06760956
-Hartree energ DENC = -2736.61585353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89442405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144950
eigenvalues EBANDS = -635.99005057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.08239700 eV
energy without entropy = 2.08094750 energy(sigma->0) = 2.08191383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9793916E+02 (-0.9762631E+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 = 942.06760956
-Hartree energ DENC = -2736.61585353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89442405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02669429
eigenvalues EBANDS = -733.95446024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85676788 eV
energy without entropy = -95.88346217 energy(sigma->0) = -95.86566598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4326416E+01 (-0.4316846E+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 = 942.06760956
-Hartree energ DENC = -2736.61585353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89442405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03020842
eigenvalues EBANDS = -738.28438991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18318341 eV
energy without entropy = -100.21339183 energy(sigma->0) = -100.19325289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8619105E-01 (-0.8615490E-01)
number of electron 49.9999863 magnetization
augmentation part 2.6708717 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2736.61585353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89442405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02994624
eigenvalues EBANDS = -738.37031877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26937446 eV
energy without entropy = -100.29932070 energy(sigma->0) = -100.27935654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8579119E+01 (-0.3071795E+01)
number of electron 49.9999884 magnetization
augmentation part 2.1093187 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2839.77457373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60182783
PAW double counting = 3100.68612122 -3039.09429032
entropy T*S EENTRO = 0.02596111
eigenvalues EBANDS = -631.83806207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69025521 eV
energy without entropy = -91.71621632 energy(sigma->0) = -91.69890891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8400781E+00 (-0.1819361E+00)
number of electron 49.9999886 magnetization
augmentation part 2.0236023 magnetization
Broyden mixing:
rms(total) = 0.48244E+00 rms(broyden)= 0.48237E+00
rms(prec ) = 0.59250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1381 1.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2866.54152356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70017524
PAW double counting = 4711.19757085 -4649.71749320
entropy T*S EENTRO = 0.02602593
eigenvalues EBANDS = -606.21769308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85017706 eV
energy without entropy = -90.87620300 energy(sigma->0) = -90.85885237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4018335E+00 (-0.5657785E-01)
number of electron 49.9999885 magnetization
augmentation part 2.0469472 magnetization
Broyden mixing:
rms(total) = 0.16944E+00 rms(broyden)= 0.16942E+00
rms(prec ) = 0.23651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
2.1678 1.0894 1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2882.11108322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95270584
PAW double counting = 5423.04681315 -5361.57236164
entropy T*S EENTRO = 0.02614768
eigenvalues EBANDS = -591.49332609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44834353 eV
energy without entropy = -90.47449120 energy(sigma->0) = -90.45705942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9514892E-01 (-0.1294907E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0510824 magnetization
Broyden mixing:
rms(total) = 0.47894E-01 rms(broyden)= 0.47864E-01
rms(prec ) = 0.96841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.2850 1.1453 1.1453 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2897.66036208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93106324
PAW double counting = 5725.35244580 -5663.93299794
entropy T*S EENTRO = 0.02503486
eigenvalues EBANDS = -576.77113924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35319460 eV
energy without entropy = -90.37822947 energy(sigma->0) = -90.36153956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9502114E-02 (-0.3900579E-02)
number of electron 49.9999885 magnetization
augmentation part 2.0430518 magnetization
Broyden mixing:
rms(total) = 0.34784E-01 rms(broyden)= 0.34767E-01
rms(prec ) = 0.68384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
2.2135 1.6190 0.8808 1.0530 1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2904.18568346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22159457
PAW double counting = 5760.19720413 -5698.79201680
entropy T*S EENTRO = 0.02559620
eigenvalues EBANDS = -570.51314788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34369249 eV
energy without entropy = -90.36928869 energy(sigma->0) = -90.35222455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1991219E-02 (-0.7809727E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0429878 magnetization
Broyden mixing:
rms(total) = 0.17724E-01 rms(broyden)= 0.17702E-01
rms(prec ) = 0.45058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.4592 2.4592 1.0742 1.0742 0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2907.38706068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27787384
PAW double counting = 5728.00422565 -5666.57352694
entropy T*S EENTRO = 0.02629586
eigenvalues EBANDS = -567.39625219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34568371 eV
energy without entropy = -90.37197957 energy(sigma->0) = -90.35444899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2019167E-02 (-0.3985136E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0432788 magnetization
Broyden mixing:
rms(total) = 0.11843E-01 rms(broyden)= 0.11840E-01
rms(prec ) = 0.26692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
2.8039 2.6025 1.1585 1.1585 1.0372 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2911.17760265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38021293
PAW double counting = 5714.23411448 -5652.78697537
entropy T*S EENTRO = 0.02618510
eigenvalues EBANDS = -563.72639812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34770287 eV
energy without entropy = -90.37388797 energy(sigma->0) = -90.35643124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4403829E-02 (-0.3175727E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0440802 magnetization
Broyden mixing:
rms(total) = 0.85399E-02 rms(broyden)= 0.85332E-02
rms(prec ) = 0.16110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6881
3.6110 2.5551 2.4032 1.1207 1.1207 0.9315 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2913.06962066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39565319
PAW double counting = 5699.54947552 -5638.09092250
entropy T*S EENTRO = 0.02611494
eigenvalues EBANDS = -561.86556795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35210670 eV
energy without entropy = -90.37822164 energy(sigma->0) = -90.36081168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5072493E-02 (-0.1300301E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0421732 magnetization
Broyden mixing:
rms(total) = 0.55433E-02 rms(broyden)= 0.55409E-02
rms(prec ) = 0.87852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
4.4094 2.5749 2.3071 1.0931 1.0931 1.0532 0.9419 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.61737316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42994130
PAW double counting = 5705.34280196 -5643.88653005
entropy T*S EENTRO = 0.02609229
eigenvalues EBANDS = -560.35487230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35717920 eV
energy without entropy = -90.38327148 energy(sigma->0) = -90.36587662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1443517E-02 (-0.2516439E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0428787 magnetization
Broyden mixing:
rms(total) = 0.23971E-02 rms(broyden)= 0.23955E-02
rms(prec ) = 0.50725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
5.1993 2.5750 2.4115 1.2333 1.2333 0.9374 1.0578 1.0578 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.66508427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41854311
PAW double counting = 5699.41580790 -5637.95728265
entropy T*S EENTRO = 0.02612762
eigenvalues EBANDS = -560.29949517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35862271 eV
energy without entropy = -90.38475033 energy(sigma->0) = -90.36733192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1791445E-02 (-0.1699686E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0430299 magnetization
Broyden mixing:
rms(total) = 0.14925E-02 rms(broyden)= 0.14918E-02
rms(prec ) = 0.30628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
5.8233 2.7695 2.3004 1.8897 1.1505 1.1505 0.9236 0.9236 0.9163 1.0461
1.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.74935901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41346199
PAW double counting = 5699.22608727 -5637.76793783
entropy T*S EENTRO = 0.02613072
eigenvalues EBANDS = -560.21155803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36041416 eV
energy without entropy = -90.38654487 energy(sigma->0) = -90.36912440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1065336E-02 (-0.8187020E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0430942 magnetization
Broyden mixing:
rms(total) = 0.10890E-02 rms(broyden)= 0.10887E-02
rms(prec ) = 0.18001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
6.8676 3.5047 2.4662 2.3986 1.2623 1.2623 0.9120 0.9120 1.0976 1.0976
1.0479 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.74016507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40756854
PAW double counting = 5699.02555218 -5637.56716859
entropy T*S EENTRO = 0.02614692
eigenvalues EBANDS = -560.21617423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36147949 eV
energy without entropy = -90.38762641 energy(sigma->0) = -90.37019513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4670942E-03 (-0.6918935E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0430992 magnetization
Broyden mixing:
rms(total) = 0.73412E-03 rms(broyden)= 0.73357E-03
rms(prec ) = 0.10210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
6.9889 3.5842 2.4097 2.3659 1.4609 1.1216 1.1216 0.9135 0.9135 1.0689
1.0689 0.9081 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.75003958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40695965
PAW double counting = 5700.44907396 -5638.99065446
entropy T*S EENTRO = 0.02613577
eigenvalues EBANDS = -560.20618268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36194659 eV
energy without entropy = -90.38808235 energy(sigma->0) = -90.37065851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6471970E-04 (-0.8742267E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0430394 magnetization
Broyden mixing:
rms(total) = 0.39777E-03 rms(broyden)= 0.39744E-03
rms(prec ) = 0.61743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
7.3615 3.9779 2.5341 2.3485 1.3973 1.3973 0.9148 0.9148 1.0317 1.0317
0.9059 1.1938 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.74576021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40742358
PAW double counting = 5700.78140500 -5639.32322174
entropy T*S EENTRO = 0.02613098
eigenvalues EBANDS = -560.21074966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36201131 eV
energy without entropy = -90.38814228 energy(sigma->0) = -90.37072163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7837353E-04 (-0.1630578E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0430016 magnetization
Broyden mixing:
rms(total) = 0.56694E-03 rms(broyden)= 0.56665E-03
rms(prec ) = 0.74484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.6649 4.4547 2.6439 2.3128 2.3128 1.3082 1.0591 1.0591 1.1105 0.9084
1.0441 0.9132 0.9132 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.74211900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40754502
PAW double counting = 5700.69457829 -5639.23633691
entropy T*S EENTRO = 0.02613218
eigenvalues EBANDS = -560.21465002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36208968 eV
energy without entropy = -90.38822186 energy(sigma->0) = -90.37080041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4169874E-04 (-0.6179005E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0430041 magnetization
Broyden mixing:
rms(total) = 0.34871E-03 rms(broyden)= 0.34864E-03
rms(prec ) = 0.45199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.7795 4.6866 2.6833 2.6833 2.2072 1.1790 1.1790 0.9154 0.9154 1.2020
1.2020 1.0630 1.0630 1.0757 0.9059 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.73952431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40777456
PAW double counting = 5700.65081713 -5639.19249759
entropy T*S EENTRO = 0.02613415
eigenvalues EBANDS = -560.21759608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36213138 eV
energy without entropy = -90.38826553 energy(sigma->0) = -90.37084276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1000836E-04 (-0.6301669E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0430272 magnetization
Broyden mixing:
rms(total) = 0.24033E-03 rms(broyden)= 0.23990E-03
rms(prec ) = 0.30316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.7577 4.8134 2.8727 2.5036 2.1545 1.1160 1.1160 1.3150 1.3150 1.1134
1.1134 0.9125 0.9125 1.0713 0.8959 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.73888530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40763647
PAW double counting = 5700.48222446 -5639.02388445
entropy T*S EENTRO = 0.02613515
eigenvalues EBANDS = -560.21812847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36214139 eV
energy without entropy = -90.38827653 energy(sigma->0) = -90.37085310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3015335E-05 (-0.1425191E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0430272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06760956
-Hartree energ DENC = -2914.74235562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40775853
PAW double counting = 5700.47466870 -5639.01641104
entropy T*S EENTRO = 0.02613468
eigenvalues EBANDS = -560.21470039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36214440 eV
energy without entropy = -90.38827908 energy(sigma->0) = -90.37085596
--------------------------------------------------------------------------------------------------------
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 -79.6689 2 -79.5213 3 -79.6876 4 -79.6343 5 -93.1261
6 -93.0396 7 -93.0129 8 -92.5893 9 -39.7046 10 -39.6769
11 -39.6003 12 -39.5800 13 -39.5290 14 -39.5063 15 -39.5930
16 -39.4171 17 -39.5020 18 -44.0375
E-fermi : -5.7132 XC(G=0): -2.6492 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2404 2.00000
2 -23.9575 2.00000
3 -23.6129 2.00000
4 -23.3008 2.00000
5 -14.0483 2.00000
6 -13.3144 2.00000
7 -12.4586 2.00000
8 -11.4367 2.00000
9 -10.4356 2.00000
10 -9.9758 2.00000
11 -9.4010 2.00000
12 -9.2820 2.00000
13 -8.8996 2.00000
14 -8.7365 2.00000
15 -8.2816 2.00000
16 -8.0909 2.00000
17 -7.8371 2.00000
18 -7.3471 2.00000
19 -7.2379 2.00000
20 -7.0875 2.00000
21 -6.7290 2.00000
22 -6.2990 2.00028
23 -6.2535 2.00090
24 -5.9768 2.06858
25 -5.8530 1.91874
26 -0.0352 0.00000
27 0.2354 0.00000
28 0.4222 0.00000
29 0.6479 0.00000
30 0.8660 0.00000
31 1.2317 0.00000
32 1.3958 0.00000
33 1.4719 0.00000
34 1.6376 0.00000
35 1.6843 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2409 2.00000
2 -23.9581 2.00000
3 -23.6132 2.00000
4 -23.3013 2.00000
5 -14.0486 2.00000
6 -13.3148 2.00000
7 -12.4590 2.00000
8 -11.4372 2.00000
9 -10.4344 2.00000
10 -9.9769 2.00000
11 -9.4032 2.00000
12 -9.2820 2.00000
13 -8.8986 2.00000
14 -8.7371 2.00000
15 -8.2821 2.00000
16 -8.0915 2.00000
17 -7.8377 2.00000
18 -7.3477 2.00000
19 -7.2388 2.00000
20 -7.0897 2.00000
21 -6.7299 2.00000
22 -6.2992 2.00028
23 -6.2546 2.00088
24 -5.9722 2.06955
25 -5.8598 1.94147
26 0.1135 0.00000
27 0.2486 0.00000
28 0.4550 0.00000
29 0.6233 0.00000
30 0.7984 0.00000
31 0.9659 0.00000
32 1.3542 0.00000
33 1.3977 0.00000
34 1.6413 0.00000
35 1.7728 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2409 2.00000
2 -23.9580 2.00000
3 -23.6134 2.00000
4 -23.3013 2.00000
5 -14.0480 2.00000
6 -13.3145 2.00000
7 -12.4608 2.00000
8 -11.4378 2.00000
9 -10.4311 2.00000
10 -9.9766 2.00000
11 -9.4018 2.00000
12 -9.2888 2.00000
13 -8.8990 2.00000
14 -8.7350 2.00000
15 -8.2827 2.00000
16 -8.0927 2.00000
17 -7.8388 2.00000
18 -7.3427 2.00000
19 -7.2377 2.00000
20 -7.0912 2.00000
21 -6.7277 2.00000
22 -6.3007 2.00026
23 -6.2539 2.00089
24 -5.9764 2.06866
25 -5.8521 1.91580
26 0.0074 0.00000
27 0.2534 0.00000
28 0.4202 0.00000
29 0.6494 0.00000
30 0.9385 0.00000
31 1.0257 0.00000
32 1.1676 0.00000
33 1.5844 0.00000
34 1.6420 0.00000
35 1.6822 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2409 2.00000
2 -23.9581 2.00000
3 -23.6133 2.00000
4 -23.3013 2.00000
5 -14.0486 2.00000
6 -13.3145 2.00000
7 -12.4590 2.00000
8 -11.4374 2.00000
9 -10.4353 2.00000
10 -9.9766 2.00000
11 -9.4022 2.00000
12 -9.2821 2.00000
13 -8.8992 2.00000
14 -8.7380 2.00000
15 -8.2805 2.00000
16 -8.0926 2.00000
17 -7.8382 2.00000
18 -7.3472 2.00000
19 -7.2394 2.00000
20 -7.0883 2.00000
21 -6.7285 2.00000
22 -6.2995 2.00027
23 -6.2543 2.00088
24 -5.9777 2.06837
25 -5.8547 1.92488
26 0.0486 0.00000
27 0.2389 0.00000
28 0.4703 0.00000
29 0.6397 0.00000
30 0.7406 0.00000
31 1.1578 0.00000
32 1.3266 0.00000
33 1.5209 0.00000
34 1.5579 0.00000
35 1.6957 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2408 2.00000
2 -23.9582 2.00000
3 -23.6134 2.00000
4 -23.3012 2.00000
5 -14.0480 2.00000
6 -13.3145 2.00000
7 -12.4609 2.00000
8 -11.4378 2.00000
9 -10.4297 2.00000
10 -9.9773 2.00000
11 -9.4035 2.00000
12 -9.2883 2.00000
13 -8.8976 2.00000
14 -8.7349 2.00000
15 -8.2826 2.00000
16 -8.0929 2.00000
17 -7.8389 2.00000
18 -7.3425 2.00000
19 -7.2376 2.00000
20 -7.0927 2.00000
21 -6.7277 2.00000
22 -6.3005 2.00027
23 -6.2540 2.00089
24 -5.9713 2.06971
25 -5.8581 1.93618
26 0.1149 0.00000
27 0.2969 0.00000
28 0.5016 0.00000
29 0.5716 0.00000
30 0.8171 0.00000
31 1.0710 0.00000
32 1.1972 0.00000
33 1.3655 0.00000
34 1.4835 0.00000
35 1.6381 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2406 2.00000
2 -23.9580 2.00000
3 -23.6134 2.00000
4 -23.3014 2.00000
5 -14.0480 2.00000
6 -13.3144 2.00000
7 -12.4610 2.00000
8 -11.4377 2.00000
9 -10.4305 2.00000
10 -9.9768 2.00000
11 -9.4024 2.00000
12 -9.2886 2.00000
13 -8.8980 2.00000
14 -8.7359 2.00000
15 -8.2810 2.00000
16 -8.0940 2.00000
17 -7.8394 2.00000
18 -7.3420 2.00000
19 -7.2380 2.00000
20 -7.0913 2.00000
21 -6.7266 2.00000
22 -6.3007 2.00026
23 -6.2543 2.00088
24 -5.9765 2.06864
25 -5.8529 1.91850
26 0.0504 0.00000
27 0.2705 0.00000
28 0.4411 0.00000
29 0.6720 0.00000
30 0.8695 0.00000
31 1.0694 0.00000
32 1.2786 0.00000
33 1.3902 0.00000
34 1.5379 0.00000
35 1.6326 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2408 2.00000
2 -23.9581 2.00000
3 -23.6133 2.00000
4 -23.3014 2.00000
5 -14.0486 2.00000
6 -13.3146 2.00000
7 -12.4591 2.00000
8 -11.4373 2.00000
9 -10.4339 2.00000
10 -9.9772 2.00000
11 -9.4037 2.00000
12 -9.2818 2.00000
13 -8.8978 2.00000
14 -8.7377 2.00000
15 -8.2804 2.00000
16 -8.0929 2.00000
17 -7.8383 2.00000
18 -7.3469 2.00000
19 -7.2398 2.00000
20 -7.0898 2.00000
21 -6.7288 2.00000
22 -6.2991 2.00028
23 -6.2544 2.00088
24 -5.9722 2.06955
25 -5.8608 1.94472
26 0.1383 0.00000
27 0.2600 0.00000
28 0.5401 0.00000
29 0.6611 0.00000
30 0.8289 0.00000
31 0.9795 0.00000
32 1.2368 0.00000
33 1.3710 0.00000
34 1.5290 0.00000
35 1.6966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2404 2.00000
2 -23.9576 2.00000
3 -23.6130 2.00000
4 -23.3010 2.00000
5 -14.0479 2.00000
6 -13.3142 2.00000
7 -12.4608 2.00000
8 -11.4373 2.00000
9 -10.4289 2.00000
10 -9.9772 2.00000
11 -9.4037 2.00000
12 -9.2878 2.00000
13 -8.8963 2.00000
14 -8.7354 2.00000
15 -8.2806 2.00000
16 -8.0939 2.00000
17 -7.8391 2.00000
18 -7.3412 2.00000
19 -7.2376 2.00000
20 -7.0921 2.00000
21 -6.7262 2.00000
22 -6.2999 2.00027
23 -6.2537 2.00089
24 -5.9707 2.06981
25 -5.8586 1.93758
26 0.1424 0.00000
27 0.2998 0.00000
28 0.5097 0.00000
29 0.5835 0.00000
30 0.9267 0.00000
31 1.1228 0.00000
32 1.2314 0.00000
33 1.3729 0.00000
34 1.3911 0.00000
35 1.7091 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
13.677 -16.758 -0.042 -0.017 0.009 0.052 0.021 -0.011
-16.758 20.562 0.053 0.022 -0.011 -0.067 -0.027 0.014
-0.042 0.053 -10.249 0.021 -0.044 12.660 -0.028 0.059
-0.017 0.022 0.021 -10.252 0.065 -0.028 12.664 -0.086
0.009 -0.011 -0.044 0.065 -10.331 0.059 -0.086 12.770
0.052 -0.067 12.660 -0.028 0.059 -15.558 0.037 -0.079
0.021 -0.027 -0.028 12.664 -0.086 0.037 -15.563 0.116
-0.011 0.014 0.059 -0.086 12.770 -0.079 0.116 -15.704
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.145 0.059 -0.029 0.058 0.024 -0.012
0.576 0.140 0.135 0.055 -0.028 0.026 0.011 -0.005
0.145 0.135 2.283 -0.041 0.088 0.288 -0.028 0.060
0.059 0.055 -0.041 2.300 -0.130 -0.028 0.294 -0.089
-0.029 -0.028 0.088 -0.130 2.444 0.060 -0.089 0.399
0.058 0.026 0.288 -0.028 0.060 0.041 -0.008 0.017
0.024 0.011 -0.028 0.294 -0.089 -0.008 0.044 -0.025
-0.012 -0.005 0.060 -0.089 0.399 0.017 -0.025 0.073
------------------------ 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 -91.74979 1087.32131 -53.50601 -37.40867 -112.87032 -660.73590
Hartree 689.48380 1472.44334 752.80918 -19.81687 -65.90702 -474.84077
E(xc) -204.34717 -203.31446 -204.41391 -0.08411 -0.13946 -0.40460
Local -1188.05457 -3099.25494 -1295.09425 49.15074 172.86576 1122.15103
n-local 16.09066 16.61671 16.17235 -0.58802 0.03409 0.40694
augment 7.95137 5.71972 8.13727 0.57909 0.28775 0.47737
Kinetic 760.15717 709.75936 765.17192 8.01275 5.62380 12.76473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9354705 -3.1759281 -3.1903877 -0.1550887 -0.1053932 -0.1812010
in kB -4.7031444 -5.0884000 -5.1115668 -0.2484795 -0.1688585 -0.2903162
external PRESSURE = -4.9677037 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.182E+03 0.575E+02 0.492E+02 -.199E+03 -.645E+02 -.357E+01 0.170E+02 0.699E+01 0.240E-03 -.242E-03 0.541E-04
-.296E+02 -.400E+02 0.133E+03 0.147E+02 0.366E+02 -.141E+03 0.150E+02 0.340E+01 0.854E+01 0.182E-03 0.102E-03 0.146E-04
0.434E+02 0.747E+02 -.165E+03 -.351E+02 -.812E+02 0.180E+03 -.818E+01 0.647E+01 -.151E+02 0.499E-04 -.451E-03 0.187E-03
0.254E+02 -.134E+03 0.222E+02 0.525E+00 0.116E+03 -.424E+02 -.260E+02 0.182E+02 0.205E+02 0.614E-03 0.113E-03 -.417E-03
0.107E+03 0.143E+03 -.233E+01 -.109E+03 -.145E+03 0.195E+01 0.264E+01 0.236E+01 0.439E+00 -.590E-03 0.164E-03 0.727E-03
-.165E+03 0.625E+02 0.372E+02 0.169E+03 -.628E+02 -.372E+02 -.358E+01 0.307E+00 0.460E-03 0.495E-03 0.650E-03 -.373E-03
0.982E+02 -.623E+02 -.143E+03 -.100E+03 0.639E+02 0.145E+03 0.216E+01 -.150E+01 -.254E+01 0.288E-03 -.395E-03 -.255E-03
-.473E+02 -.145E+03 0.534E+02 0.486E+02 0.149E+03 -.540E+02 -.110E+01 -.376E+01 0.676E+00 -.254E-04 -.258E-03 0.637E-04
0.778E+01 0.443E+02 -.241E+02 -.767E+01 -.470E+02 0.258E+02 -.887E-01 0.272E+01 -.166E+01 -.288E-04 -.504E-04 0.102E-04
0.451E+02 0.154E+02 0.270E+02 -.477E+02 -.153E+02 -.289E+02 0.251E+01 -.104E+00 0.191E+01 -.554E-04 -.331E-04 0.194E-04
-.311E+02 0.255E+02 0.372E+02 0.324E+02 -.270E+02 -.396E+02 -.131E+01 0.151E+01 0.247E+01 0.630E-04 -.521E-04 -.122E-04
-.454E+02 0.139E+01 -.279E+02 0.474E+02 -.922E+00 0.302E+02 -.201E+01 -.513E+00 -.233E+01 0.449E-04 -.148E-04 -.221E-04
0.495E+02 -.737E+01 -.151E+02 -.527E+02 0.747E+01 0.153E+02 0.312E+01 -.952E-01 -.129E+00 -.593E-04 -.341E-04 0.107E-04
-.753E+01 -.172E+02 -.471E+02 0.882E+01 0.180E+02 0.498E+02 -.130E+01 -.851E+00 -.276E+01 0.279E-04 0.749E-05 0.403E-04
0.249E+02 -.306E+02 0.232E+02 -.277E+02 0.319E+02 -.239E+02 0.275E+01 -.133E+01 0.624E+00 0.539E-04 0.451E-04 0.352E-04
-.280E+02 -.202E+02 0.323E+02 0.299E+02 0.209E+02 -.346E+02 -.195E+01 -.633E+00 0.228E+01 -.357E-06 0.560E-04 0.896E-05
-.270E+02 -.292E+02 -.232E+02 0.281E+02 0.303E+02 0.258E+02 -.112E+01 -.112E+01 -.262E+01 -.406E-04 0.364E-04 -.409E-04
0.445E+02 -.973E+02 0.622E+01 -.477E+02 0.105E+03 -.706E+01 0.322E+01 -.763E+01 0.792E+00 0.137E-03 -.133E-03 -.712E-05
-----------------------------------------------------------------------------------------------
0.189E+02 -.344E+02 -.181E+02 0.000E+00 -.426E-13 0.444E-14 -.189E+02 0.344E+02 0.181E+02 0.139E-02 -.489E-03 0.441E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65141 2.44243 4.87688 -0.049460 -0.027516 0.006552
5.26328 4.84804 3.83449 -0.004817 0.019923 -0.075366
3.18535 3.58013 6.85403 0.062955 -0.035807 -0.025083
3.23595 6.07437 5.92874 -0.076423 -0.194866 0.266752
3.28038 2.34959 5.76926 -0.010125 0.072548 0.059371
5.86085 3.40892 4.33082 0.003678 0.063808 0.009613
2.68742 5.10636 7.17387 0.004384 0.172694 -0.089435
5.41922 6.49036 3.76914 0.131639 -0.032889 0.049091
3.31889 1.07799 6.53541 0.023053 -0.030582 0.011684
2.09622 2.39753 4.86931 -0.010000 -0.002552 -0.062394
6.48146 2.70061 3.17809 0.008843 0.029123 0.039906
6.82821 3.65148 5.44181 0.021814 -0.046619 -0.025490
1.19723 5.15985 7.23501 0.004406 0.007032 0.011053
3.29554 5.50988 8.47283 -0.016622 -0.033390 -0.030110
4.10852 7.12877 3.47329 -0.023931 -0.036617 -0.029152
6.37051 6.80313 2.65905 -0.004150 0.050775 0.002620
5.97680 7.03783 5.04719 -0.029217 -0.047888 -0.074818
2.84360 6.95792 5.86136 -0.036026 0.072823 -0.044793
-----------------------------------------------------------------------------------
total drift: 0.025173 -0.002138 -0.024735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3621444023 eV
energy without entropy= -90.3882790775 energy(sigma->0) = -90.37085596
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.217
2 1.233 2.976 0.005 4.214
3 1.234 2.978 0.005 4.218
4 1.245 2.944 0.010 4.200
5 0.671 0.958 0.309 1.938
6 0.670 0.958 0.310 1.939
7 0.673 0.957 0.296 1.927
8 0.686 0.971 0.202 1.859
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.943
User time (sec): 160.079
System time (sec): 0.864
Elapsed time (sec): 161.134
Maximum memory used (kb): 890476.
Average memory used (kb): N/A
Minor page faults: 158479
Major page faults: 0
Voluntary context switches: 4094