iterations/neb0_image05_iter231_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 07:16:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.253 0.492- 6 1.64 5 1.64
2 0.573 0.503 0.511- 6 1.65 8 1.66
3 0.270 0.366 0.631- 7 1.64 5 1.64
4 0.170 0.604 0.530- 18 1.01 7 1.67
5 0.326 0.229 0.559- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.347 0.471- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.236 0.523 0.660- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.573 0.658 0.450- 15 1.50 17 1.51 16 1.52 2 1.66
9 0.338 0.122 0.662- 5 1.48
10 0.231 0.182 0.454- 5 1.49
11 0.647 0.339 0.327- 6 1.49
12 0.713 0.294 0.560- 6 1.49
13 0.137 0.526 0.772- 7 1.49
14 0.364 0.594 0.689- 7 1.49
15 0.502 0.743 0.552- 8 1.50
16 0.493 0.655 0.321- 8 1.52
17 0.713 0.708 0.425- 8 1.51
18 0.243 0.626 0.465- 4 1.01
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)
0.474082010 0.253470640 0.492246600
0.573142820 0.503482680 0.511026210
0.270437890 0.365598640 0.631247780
0.169626470 0.603806670 0.529664220
0.326126780 0.228961190 0.559363190
0.606505140 0.347142730 0.470577810
0.235680330 0.523269990 0.660035290
0.573018660 0.657694790 0.450482340
0.337755670 0.122444010 0.661787640
0.230978850 0.182153460 0.454450550
0.646862310 0.338931120 0.327004540
0.713096070 0.293911960 0.559921750
0.136909580 0.526101260 0.771693780
0.363936520 0.593587420 0.688680430
0.501926670 0.743416350 0.551560260
0.493381860 0.654710480 0.321237370
0.713168370 0.708124150 0.425379160
0.243450010 0.625710520 0.464699280
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)
0.47408201 0.25347064 0.49224660
0.57314282 0.50348268 0.51102621
0.27043789 0.36559864 0.63124778
0.16962647 0.60380667 0.52966422
0.32612678 0.22896119 0.55936319
0.60650514 0.34714273 0.47057781
0.23568033 0.52326999 0.66003529
0.57301866 0.65769479 0.45048234
0.33775567 0.12244401 0.66178764
0.23097885 0.18215346 0.45445055
0.64686231 0.33893112 0.32700454
0.71309607 0.29391196 0.55992175
0.13690958 0.52610126 0.77169378
0.36393652 0.59358742 0.68868043
0.50192667 0.74341635 0.55156026
0.49338186 0.65471048 0.32123737
0.71316837 0.70812415 0.42537916
0.24345001 0.62571052 0.46469928
position of ions in cartesian coordinates (Angst):
4.74082010 2.53470640 4.92246600
5.73142820 5.03482680 5.11026210
2.70437890 3.65598640 6.31247780
1.69626470 6.03806670 5.29664220
3.26126780 2.28961190 5.59363190
6.06505140 3.47142730 4.70577810
2.35680330 5.23269990 6.60035290
5.73018660 6.57694790 4.50482340
3.37755670 1.22444010 6.61787640
2.30978850 1.82153460 4.54450550
6.46862310 3.38931120 3.27004540
7.13096070 2.93911960 5.59921750
1.36909580 5.26101260 7.71693780
3.63936520 5.93587420 6.88680430
5.01926670 7.43416350 5.51560260
4.93381860 6.54710480 3.21237370
7.13168370 7.08124150 4.25379160
2.43450010 6.25710520 4.64699280
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3660827E+03 (-0.1428659E+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 = 902.43933491
-Hartree energ DENC = -2700.40077578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76445331
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00657392
eigenvalues EBANDS = -268.45166086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.08274349 eV
energy without entropy = 366.07616957 energy(sigma->0) = 366.08055219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3633752E+03 (-0.3500324E+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 = 902.43933491
-Hartree energ DENC = -2700.40077578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76445331
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341482
eigenvalues EBANDS = -631.82365698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.70758828 eV
energy without entropy = 2.70417345 energy(sigma->0) = 2.70645000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9808712E+02 (-0.9774366E+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 = 902.43933491
-Hartree energ DENC = -2700.40077578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76445331
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800390
eigenvalues EBANDS = -729.92536472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37953039 eV
energy without entropy = -95.39753428 energy(sigma->0) = -95.38553168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4496003E+01 (-0.4485433E+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 = 902.43933491
-Hartree energ DENC = -2700.40077578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76445331
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02398342
eigenvalues EBANDS = -734.42734742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87553357 eV
energy without entropy = -99.89951699 energy(sigma->0) = -99.88352804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8963184E-01 (-0.8959034E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6556960 magnetization
Broyden mixing:
rms(total) = 0.21982E+01 rms(broyden)= 0.21971E+01
rms(prec ) = 0.27064E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2700.40077578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76445331
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357401
eigenvalues EBANDS = -734.51656985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96516541 eV
energy without entropy = -99.98873942 energy(sigma->0) = -99.97302342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8462349E+01 (-0.3072483E+01)
number of electron 49.9999987 magnetization
augmentation part 2.0900445 magnetization
Broyden mixing:
rms(total) = 0.11580E+01 rms(broyden)= 0.11576E+01
rms(prec ) = 0.12908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2801.98425464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.44848001
PAW double counting = 3079.21476603 -3017.58851600
entropy T*S EENTRO = 0.03355467
eigenvalues EBANDS = -629.70133307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50281690 eV
energy without entropy = -91.53637157 energy(sigma->0) = -91.51400179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7987890E+00 (-0.1728237E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0084242 magnetization
Broyden mixing:
rms(total) = 0.48099E+00 rms(broyden)= 0.48093E+00
rms(prec ) = 0.58674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1298 1.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2827.07767655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.45832221
PAW double counting = 4647.98270217 -4586.43495940
entropy T*S EENTRO = 0.03251991
eigenvalues EBANDS = -605.73942236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70402791 eV
energy without entropy = -90.73654782 energy(sigma->0) = -90.71486788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740467E+00 (-0.5386155E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0299994 magnetization
Broyden mixing:
rms(total) = 0.16661E+00 rms(broyden)= 0.16659E+00
rms(prec ) = 0.22765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1918 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2842.16992190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68913349
PAW double counting = 5356.55820020 -5295.01246169
entropy T*S EENTRO = 0.02705540
eigenvalues EBANDS = -591.49647285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32998124 eV
energy without entropy = -90.35703664 energy(sigma->0) = -90.33899971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8511469E-01 (-0.1291944E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0330316 magnetization
Broyden mixing:
rms(total) = 0.43435E-01 rms(broyden)= 0.43408E-01
rms(prec ) = 0.85826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.3737 1.1105 1.1105 1.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2857.80621447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68838461
PAW double counting = 5650.98037135 -5589.49020105
entropy T*S EENTRO = 0.02540933
eigenvalues EBANDS = -576.71710243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24486655 eV
energy without entropy = -90.27027588 energy(sigma->0) = -90.25333633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6411174E-02 (-0.4239057E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0230943 magnetization
Broyden mixing:
rms(total) = 0.32740E-01 rms(broyden)= 0.32718E-01
rms(prec ) = 0.57621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.1114 2.1114 0.9214 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2865.78018842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02829173
PAW double counting = 5687.17984058 -5625.70363960
entropy T*S EENTRO = 0.02647031
eigenvalues EBANDS = -569.06371608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23845538 eV
energy without entropy = -90.26492568 energy(sigma->0) = -90.24727881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2351046E-02 (-0.5800686E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0249464 magnetization
Broyden mixing:
rms(total) = 0.15236E-01 rms(broyden)= 0.15219E-01
rms(prec ) = 0.37700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.3742 2.3742 1.1729 1.1729 0.9506 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2866.69268355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99275525
PAW double counting = 5645.99797102 -5584.49675972
entropy T*S EENTRO = 0.02519756
eigenvalues EBANDS = -568.14177309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24080642 eV
energy without entropy = -90.26600398 energy(sigma->0) = -90.24920561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3013106E-02 (-0.8170416E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0304703 magnetization
Broyden mixing:
rms(total) = 0.15353E-01 rms(broyden)= 0.15343E-01
rms(prec ) = 0.28608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
2.6623 2.4571 1.0082 1.0082 1.0209 1.0209 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2868.81171184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02794936
PAW double counting = 5627.04387991 -5565.52358663
entropy T*S EENTRO = 0.02532004
eigenvalues EBANDS = -566.08015649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24381953 eV
energy without entropy = -90.26913957 energy(sigma->0) = -90.25225954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1375826E-02 (-0.2514746E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0269925 magnetization
Broyden mixing:
rms(total) = 0.79665E-02 rms(broyden)= 0.79621E-02
rms(prec ) = 0.18165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
2.9284 2.6381 1.6854 1.0212 1.0212 1.0597 0.9328 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2870.72079347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09102641
PAW double counting = 5633.40092880 -5571.88455075
entropy T*S EENTRO = 0.02549314
eigenvalues EBANDS = -564.23178560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24519535 eV
energy without entropy = -90.27068850 energy(sigma->0) = -90.25369307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4619442E-02 (-0.1437407E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0268223 magnetization
Broyden mixing:
rms(total) = 0.50793E-02 rms(broyden)= 0.50762E-02
rms(prec ) = 0.95103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
4.0236 2.5244 2.2378 1.1330 1.1330 0.8892 0.8892 0.9224 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2872.30765519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10481045
PAW double counting = 5631.19195499 -5569.66758325
entropy T*S EENTRO = 0.02524747
eigenvalues EBANDS = -562.67107539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24981480 eV
energy without entropy = -90.27506227 energy(sigma->0) = -90.25823062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1964513E-02 (-0.2917980E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0261635 magnetization
Broyden mixing:
rms(total) = 0.39157E-02 rms(broyden)= 0.39147E-02
rms(prec ) = 0.65944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
4.9755 2.5367 2.3958 1.0671 1.0671 1.1859 1.1859 1.0965 0.8258 0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2872.94314660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11647974
PAW double counting = 5631.74703895 -5570.22497060
entropy T*S EENTRO = 0.02533148
eigenvalues EBANDS = -562.04699838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25177931 eV
energy without entropy = -90.27711079 energy(sigma->0) = -90.26022313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2348731E-02 (-0.4493053E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0266145 magnetization
Broyden mixing:
rms(total) = 0.20249E-02 rms(broyden)= 0.20227E-02
rms(prec ) = 0.34252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7995
6.0028 2.7664 2.4293 1.8577 1.1018 1.1018 0.9998 0.9998 0.9230 0.8058
0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.09530188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10835580
PAW double counting = 5628.42026238 -5566.89823161
entropy T*S EENTRO = 0.02532921
eigenvalues EBANDS = -561.88902806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25412804 eV
energy without entropy = -90.27945725 energy(sigma->0) = -90.26257111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7679468E-03 (-0.8555380E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0269096 magnetization
Broyden mixing:
rms(total) = 0.21554E-02 rms(broyden)= 0.21551E-02
rms(prec ) = 0.29742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
6.2839 2.8858 2.4141 1.8772 1.1315 1.1315 1.0784 1.0784 0.9263 0.9263
0.8407 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.06763483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10312923
PAW double counting = 5627.55080614 -5566.02851601
entropy T*S EENTRO = 0.02536809
eigenvalues EBANDS = -561.91253471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25489599 eV
energy without entropy = -90.28026408 energy(sigma->0) = -90.26335202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3492119E-03 (-0.8831848E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0267646 magnetization
Broyden mixing:
rms(total) = 0.88735E-03 rms(broyden)= 0.88559E-03
rms(prec ) = 0.14472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
6.7328 3.1066 2.4437 2.0556 1.1045 1.1045 0.9936 0.9936 1.1206 1.1206
1.0542 0.8423 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.10190933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10401378
PAW double counting = 5629.36193449 -5567.83973660
entropy T*S EENTRO = 0.02538549
eigenvalues EBANDS = -561.87941913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25524520 eV
energy without entropy = -90.28063068 energy(sigma->0) = -90.26370703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.2842713E-03 (-0.2316969E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0267224 magnetization
Broyden mixing:
rms(total) = 0.39423E-03 rms(broyden)= 0.39386E-03
rms(prec ) = 0.68391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.3932 3.8768 2.5541 2.4508 1.7928 1.0977 1.0977 1.0842 1.0842 0.9748
0.9748 0.9326 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.08021059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10247621
PAW double counting = 5629.73516905 -5568.21282968
entropy T*S EENTRO = 0.02536625
eigenvalues EBANDS = -561.89998682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25552947 eV
energy without entropy = -90.28089572 energy(sigma->0) = -90.26398489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1179121E-03 (-0.2112404E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0266595 magnetization
Broyden mixing:
rms(total) = 0.36772E-03 rms(broyden)= 0.36725E-03
rms(prec ) = 0.51410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.4650 4.0062 2.5714 2.3785 1.7279 1.0284 1.0284 1.1134 1.1134 1.0244
1.0244 0.8313 0.8313 0.9298 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.08501147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10278268
PAW double counting = 5630.09117484 -5568.56879308
entropy T*S EENTRO = 0.02536747
eigenvalues EBANDS = -561.89565393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25564738 eV
energy without entropy = -90.28101485 energy(sigma->0) = -90.26410320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1614624E-04 (-0.1717773E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0266618 magnetization
Broyden mixing:
rms(total) = 0.18486E-03 rms(broyden)= 0.18478E-03
rms(prec ) = 0.28394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.8215 4.2218 2.5448 2.5448 1.1385 1.1385 1.5172 1.5172 1.0281 1.0281
1.1851 1.1851 0.8440 0.8440 1.0723 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.08525060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10284365
PAW double counting = 5630.02679233 -5568.50447064
entropy T*S EENTRO = 0.02536840
eigenvalues EBANDS = -561.89543277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25566353 eV
energy without entropy = -90.28103193 energy(sigma->0) = -90.26411966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2350957E-04 (-0.7354884E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0266772 magnetization
Broyden mixing:
rms(total) = 0.44341E-03 rms(broyden)= 0.44322E-03
rms(prec ) = 0.56565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8975
7.9022 4.6112 2.7879 2.4991 1.9310 1.0406 1.0406 1.2273 1.2273 1.3573
1.0757 1.0757 0.9426 0.8464 0.8464 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.07933872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10263226
PAW double counting = 5629.64548137 -5568.12309930
entropy T*S EENTRO = 0.02537140
eigenvalues EBANDS = -561.90122018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25568704 eV
energy without entropy = -90.28105844 energy(sigma->0) = -90.26414417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1782058E-05 (-0.1015138E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0266772 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43933491
-Hartree energ DENC = -2873.08114796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10284006
PAW double counting = 5629.63986453 -5568.11749585
entropy T*S EENTRO = 0.02537219
eigenvalues EBANDS = -561.89960790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25568882 eV
energy without entropy = -90.28106101 energy(sigma->0) = -90.26414622
--------------------------------------------------------------------------------------------------------
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 -79.8068 2 -79.7809 3 -79.5974 4 -79.4430 5 -93.1665
6 -93.2329 7 -92.8187 8 -92.9822 9 -39.6690 10 -39.6983
11 -39.7805 12 -39.7321 13 -39.5154 14 -39.2462 15 -39.8361
16 -39.8142 17 -39.8709 18 -43.4364
E-fermi : -5.7936 XC(G=0): -2.6442 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.8636 2.00000
3 -23.6274 2.00000
4 -23.3098 2.00000
5 -14.1188 2.00000
6 -13.3680 2.00000
7 -12.4001 2.00000
8 -11.3774 2.00000
9 -10.5551 2.00000
10 -9.6961 2.00000
11 -9.6354 2.00000
12 -9.2923 2.00000
13 -8.9233 2.00000
14 -8.7583 2.00000
15 -8.4128 2.00000
16 -8.1015 2.00000
17 -7.8539 2.00000
18 -7.7851 2.00000
19 -7.2595 2.00000
20 -6.8822 2.00000
21 -6.7118 2.00000
22 -6.5817 2.00000
23 -6.2882 2.00261
24 -5.9946 2.05130
25 -5.9420 1.94747
26 -0.1835 0.00000
27 0.0619 0.00000
28 0.3218 0.00000
29 0.5443 0.00000
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31 1.2767 0.00000
32 1.3933 0.00000
33 1.5506 0.00000
34 1.6502 0.00000
35 1.8373 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.8641 2.00000
3 -23.6279 2.00000
4 -23.3103 2.00000
5 -14.1190 2.00000
6 -13.3684 2.00000
7 -12.4008 2.00000
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9 -10.5564 2.00000
10 -9.6952 2.00000
11 -9.6340 2.00000
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14 -8.7597 2.00000
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19 -7.2621 2.00000
20 -6.8850 2.00000
21 -6.7123 2.00000
22 -6.5834 2.00000
23 -6.2890 2.00256
24 -5.9949 2.05154
25 -5.9439 1.95329
26 -0.0772 0.00000
27 0.1869 0.00000
28 0.2944 0.00000
29 0.5449 0.00000
30 0.8078 0.00000
31 0.9326 0.00000
32 1.2008 0.00000
33 1.4831 0.00000
34 1.6155 0.00000
35 1.7160 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.8640 2.00000
3 -23.6279 2.00000
4 -23.3103 2.00000
5 -14.1186 2.00000
6 -13.3686 2.00000
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8 -11.3775 2.00000
9 -10.5513 2.00000
10 -9.7049 2.00000
11 -9.6330 2.00000
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13 -8.9207 2.00000
14 -8.7599 2.00000
15 -8.4155 2.00000
16 -8.1074 2.00000
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18 -7.7802 2.00000
19 -7.2599 2.00000
20 -6.8784 2.00000
21 -6.7168 2.00000
22 -6.5809 2.00000
23 -6.2911 2.00245
24 -5.9929 2.04954
25 -5.9402 1.94175
26 -0.1612 0.00000
27 0.1010 0.00000
28 0.5146 0.00000
29 0.5657 0.00000
30 0.5999 0.00000
31 1.0566 0.00000
32 1.3069 0.00000
33 1.4172 0.00000
34 1.5601 0.00000
35 1.7714 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.8641 2.00000
3 -23.6278 2.00000
4 -23.3103 2.00000
5 -14.1190 2.00000
6 -13.3681 2.00000
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8 -11.3780 2.00000
9 -10.5553 2.00000
10 -9.6964 2.00000
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13 -8.9237 2.00000
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20 -6.8831 2.00000
21 -6.7124 2.00000
22 -6.5823 2.00000
23 -6.2892 2.00255
24 -5.9953 2.05194
25 -5.9430 1.95041
26 -0.1891 0.00000
27 0.0604 0.00000
28 0.4752 0.00000
29 0.6351 0.00000
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31 0.9124 0.00000
32 1.3379 0.00000
33 1.5008 0.00000
34 1.6429 0.00000
35 1.7227 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.8640 2.00000
3 -23.6280 2.00000
4 -23.3103 2.00000
5 -14.1186 2.00000
6 -13.3687 2.00000
7 -12.4016 2.00000
8 -11.3765 2.00000
9 -10.5523 2.00000
10 -9.7036 2.00000
11 -9.6312 2.00000
12 -9.2912 2.00000
13 -8.9240 2.00000
14 -8.7607 2.00000
15 -8.4159 2.00000
16 -8.1119 2.00000
17 -7.8520 2.00000
18 -7.7764 2.00000
19 -7.2618 2.00000
20 -6.8801 2.00000
21 -6.7163 2.00000
22 -6.5820 2.00000
23 -6.2912 2.00244
24 -5.9919 2.04847
25 -5.9416 1.94619
26 -0.0454 0.00000
27 0.1669 0.00000
28 0.4448 0.00000
29 0.6282 0.00000
30 0.7474 0.00000
31 1.0044 0.00000
32 1.2093 0.00000
33 1.2612 0.00000
34 1.4049 0.00000
35 1.4874 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.8641 2.00000
3 -23.6278 2.00000
4 -23.3103 2.00000
5 -14.1186 2.00000
6 -13.3686 2.00000
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14 -8.7598 2.00000
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18 -7.7801 2.00000
19 -7.2598 2.00000
20 -6.8785 2.00000
21 -6.7165 2.00000
22 -6.5807 2.00000
23 -6.2914 2.00243
24 -5.9928 2.04938
25 -5.9403 1.94201
26 -0.1695 0.00000
27 0.0937 0.00000
28 0.5246 0.00000
29 0.7403 0.00000
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31 0.9756 0.00000
32 1.1091 0.00000
33 1.3130 0.00000
34 1.4020 0.00000
35 1.6151 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.8641 2.00000
3 -23.6278 2.00000
4 -23.3103 2.00000
5 -14.1190 2.00000
6 -13.3684 2.00000
7 -12.4007 2.00000
8 -11.3769 2.00000
9 -10.5563 2.00000
10 -9.6952 2.00000
11 -9.6341 2.00000
12 -9.2923 2.00000
13 -8.9271 2.00000
14 -8.7595 2.00000
15 -8.4140 2.00000
16 -8.1064 2.00000
17 -7.8500 2.00000
18 -7.7817 2.00000
19 -7.2619 2.00000
20 -6.8853 2.00000
21 -6.7120 2.00000
22 -6.5834 2.00000
23 -6.2891 2.00256
24 -5.9945 2.05116
25 -5.9439 1.95331
26 -0.0824 0.00000
27 0.1399 0.00000
28 0.4446 0.00000
29 0.5789 0.00000
30 0.9142 0.00000
31 1.0065 0.00000
32 1.0843 0.00000
33 1.2975 0.00000
34 1.4914 0.00000
35 1.6541 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.8636 2.00000
3 -23.6275 2.00000
4 -23.3100 2.00000
5 -14.1185 2.00000
6 -13.3685 2.00000
7 -12.4015 2.00000
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10 -9.7032 2.00000
11 -9.6310 2.00000
12 -9.2909 2.00000
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14 -8.7601 2.00000
15 -8.4158 2.00000
16 -8.1115 2.00000
17 -7.8515 2.00000
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20 -6.8799 2.00000
21 -6.7154 2.00000
22 -6.5814 2.00000
23 -6.2907 2.00247
24 -5.9912 2.04773
25 -5.9411 1.94443
26 -0.0486 0.00000
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31 1.0368 0.00000
32 1.1214 0.00000
33 1.2383 0.00000
34 1.2616 0.00000
35 1.5000 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
13.700 -16.787 -0.034 -0.021 0.007 0.042 0.026 -0.008
-16.787 20.601 0.043 0.026 -0.008 -0.054 -0.033 0.011
-0.034 0.043 -10.278 0.012 -0.055 12.701 -0.015 0.073
-0.021 0.026 0.012 -10.259 0.044 -0.015 12.675 -0.059
0.007 -0.008 -0.055 0.044 -10.378 0.073 -0.059 12.834
0.042 -0.054 12.701 -0.015 0.073 -15.615 0.021 -0.098
0.026 -0.033 -0.015 12.675 -0.059 0.021 -15.580 0.079
-0.008 0.011 0.073 -0.059 12.834 -0.098 0.079 -15.793
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.119 0.074 -0.022 0.048 0.030 -0.009
0.578 0.140 0.109 0.068 -0.022 0.021 0.014 -0.004
0.119 0.109 2.283 -0.025 0.111 0.289 -0.016 0.075
0.074 0.068 -0.025 2.255 -0.088 -0.016 0.264 -0.060
-0.022 -0.022 0.111 -0.088 2.489 0.075 -0.061 0.426
0.048 0.021 0.289 -0.016 0.075 0.041 -0.005 0.021
0.030 0.014 -0.016 0.264 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.075 -0.060 0.426 0.021 -0.017 0.081
------------------------ 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 661.01939 976.50404 -735.08609 -60.93993 -68.30218 -394.72764
Hartree 1323.21614 1413.38887 136.47780 -44.20456 -38.43320 -261.94072
E(xc) -203.73932 -203.21800 -204.06291 -0.03202 -0.06808 -0.38176
Local -2562.65107 -2949.08012 9.74340 104.83561 101.77506 638.80868
n-local 16.82729 16.60672 16.83640 0.70498 -1.03265 -0.81876
augment 7.14497 6.81272 7.54078 -0.09578 0.40270 0.98990
Kinetic 746.05555 727.34343 756.90530 -0.51629 5.35569 18.98342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5940002 -4.1092912 -4.1122815 -0.2479795 -0.3026695 0.9131070
in kB -7.3604030 -6.5838132 -6.5886042 -0.3973071 -0.4849302 1.4629594
external PRESSURE = -6.8442734 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.167E+03 0.756E+02 0.522E+02 -.180E+03 -.842E+02 -.286E+01 0.138E+02 0.842E+01 -.157E-03 0.664E-04 0.243E-03
-.879E+02 -.715E+02 -.451E+02 0.814E+02 0.719E+02 0.649E+02 0.671E+01 -.553E+00 -.199E+02 -.164E-03 0.131E-03 0.530E-03
0.954E+02 0.670E+02 -.115E+03 -.996E+02 -.708E+02 0.124E+03 0.420E+01 0.339E+01 -.926E+01 0.179E-04 -.124E-03 0.773E-03
0.160E+03 -.123E+03 0.717E+02 -.199E+03 0.131E+03 -.724E+02 0.399E+02 -.737E+01 -.216E+00 0.236E-02 -.840E-03 0.446E-03
0.803E+02 0.156E+03 -.254E+01 -.823E+02 -.159E+03 0.298E+01 0.179E+01 0.374E+01 -.267E+00 -.649E-03 0.748E-03 0.928E-03
-.153E+03 0.637E+02 0.587E+02 0.156E+03 -.650E+02 -.598E+02 -.320E+01 0.132E+01 0.122E+01 0.133E-03 0.561E-03 0.196E-03
0.370E+02 -.724E+02 -.140E+03 -.354E+02 0.757E+02 0.142E+03 -.138E+01 -.301E+01 -.198E+01 0.920E-03 -.167E-02 0.832E-03
-.408E+02 -.144E+03 0.601E+02 0.402E+02 0.146E+03 -.611E+02 0.496E+00 -.245E+01 0.851E+00 -.165E-03 -.323E-03 0.224E-03
0.372E+01 0.407E+02 -.324E+02 -.340E+01 -.430E+02 0.347E+02 -.230E+00 0.232E+01 -.221E+01 -.384E-04 -.497E-05 0.124E-03
0.334E+02 0.272E+02 0.312E+02 -.354E+02 -.281E+02 -.335E+02 0.203E+01 0.102E+01 0.219E+01 0.208E-04 0.256E-04 0.685E-04
-.240E+02 0.104E+02 0.479E+02 0.248E+02 -.106E+02 -.508E+02 -.853E+00 0.199E+00 0.301E+01 0.120E-04 0.202E-04 -.578E-04
-.411E+02 0.216E+02 -.215E+02 0.434E+02 -.226E+02 0.234E+02 -.227E+01 0.115E+01 -.191E+01 0.164E-04 0.689E-04 0.654E-04
0.303E+02 -.751E+01 -.438E+02 -.323E+02 0.763E+01 0.460E+02 0.209E+01 -.484E-01 -.240E+01 0.419E-04 -.888E-04 0.100E-03
-.223E+02 -.299E+02 -.330E+02 0.249E+02 0.313E+02 0.339E+02 -.271E+01 -.149E+01 -.572E+00 0.625E-04 -.383E-04 0.665E-04
0.373E+01 -.360E+02 -.189E+02 -.501E+01 0.377E+02 0.208E+02 0.145E+01 -.173E+01 -.209E+01 -.541E-04 0.211E-04 0.520E-04
0.104E+02 -.159E+02 0.425E+02 -.117E+02 0.159E+02 -.447E+02 0.152E+01 0.734E-01 0.251E+01 -.361E-04 0.105E-05 -.173E-04
-.337E+02 -.237E+02 0.120E+02 0.362E+02 0.246E+02 -.124E+02 -.282E+01 -.102E+01 0.496E+00 -.591E-04 -.405E-04 -.119E-05
-.413E+02 -.361E+02 0.690E+02 0.452E+02 0.377E+02 -.730E+02 -.512E+01 -.169E+01 0.481E+01 0.816E-03 0.123E-03 -.498E-03
-----------------------------------------------------------------------------------------------
-.387E+02 -.765E+01 0.172E+02 -.568E-13 0.284E-13 -.853E-13 0.387E+02 0.765E+01 -.173E+02 0.308E-02 -.136E-02 0.407E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74082 2.53471 4.92247 -0.167573 -0.024647 -0.084110
5.73143 5.03483 5.11026 0.211678 -0.110607 -0.088809
2.70438 3.65599 6.31248 -0.026577 -0.446809 -0.233205
1.69626 6.03807 5.29664 1.125859 -0.030985 -0.819444
3.26127 2.28961 5.59363 -0.149849 0.237982 0.167146
6.06505 3.47143 4.70578 0.063121 0.027222 0.054024
2.35680 5.23270 6.60035 0.140438 0.307137 0.098129
5.73019 6.57695 4.50482 -0.122608 0.013759 -0.112132
3.37756 1.22444 6.61788 0.083530 -0.015458 0.142539
2.30979 1.82153 4.54451 0.067841 0.160760 -0.075840
6.46862 3.38931 3.27005 -0.038750 0.025557 0.041239
7.13096 2.93912 5.59922 0.012665 0.098072 -0.006203
1.36910 5.26101 7.71694 0.024548 0.067561 -0.188186
3.63937 5.93587 6.88680 -0.062421 -0.122719 0.241970
5.01927 7.43416 5.51560 0.177708 -0.059005 -0.223286
4.93382 6.54710 3.21237 0.211696 0.136740 0.251740
7.13168 7.08124 4.25379 -0.321140 -0.115202 0.042035
2.43450 6.25711 4.64699 -1.230164 -0.149359 0.792392
-----------------------------------------------------------------------------------
total drift: 0.001542 -0.000716 -0.012166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2556888194 eV
energy without entropy= -90.2810610130 energy(sigma->0) = -90.26414622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.236 2.964 0.005 4.206
3 1.231 2.983 0.004 4.218
4 1.252 2.908 0.011 4.171
5 0.668 0.952 0.308 1.929
6 0.671 0.955 0.306 1.932
7 0.674 0.958 0.297 1.929
8 0.686 0.962 0.195 1.843
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.149 0.001 0.000 0.149
16 0.148 0.001 0.000 0.149
17 0.147 0.001 0.000 0.148
18 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 9.16 15.67 1.13 25.96
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): 161.171
User time (sec): 160.367
System time (sec): 0.804
Elapsed time (sec): 161.326
Maximum memory used (kb): 888716.
Average memory used (kb): N/A
Minor page faults: 141594
Major page faults: 0
Voluntary context switches: 4051