./iterations/neb0_image03_iter61_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 2024.09.29 23:19:21
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 0.468 0.231 0.480- 5 1.64 6 1.65
2 0.531 0.476 0.387- 6 1.64 8 1.65
3 0.330 0.371 0.665- 7 1.64 5 1.64
4 0.315 0.620 0.584- 18 0.95 7 1.66
5 0.330 0.238 0.569- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.591 0.331 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.272 0.518 0.708- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.328 0.120 0.660- 5 1.49
10 0.213 0.240 0.477- 5 1.50
11 0.658 0.267 0.319- 6 1.48
12 0.684 0.352 0.549- 6 1.49
13 0.124 0.515 0.720- 7 1.49
14 0.338 0.561 0.835- 7 1.49
15 0.390 0.694 0.373- 8 1.49
16 0.606 0.690 0.274- 8 1.48
17 0.591 0.691 0.515- 8 1.49
18 0.310 0.715 0.591- 4 0.95
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)
0.468387470 0.231205160 0.480040220
0.530894800 0.476005480 0.386726680
0.330008570 0.371432040 0.665120620
0.315454480 0.620169690 0.584017510
0.330495860 0.238267180 0.569241400
0.590905320 0.331402180 0.434311340
0.272443100 0.518474050 0.708325210
0.527866510 0.640878610 0.389697120
0.328216410 0.120060260 0.659663940
0.212721180 0.240191740 0.477147670
0.658479890 0.266531390 0.319203050
0.683774220 0.351600440 0.549273010
0.124040000 0.514809140 0.720390630
0.338431240 0.560813460 0.834628190
0.390019200 0.694146350 0.373337080
0.606473630 0.690166450 0.273964570
0.591413490 0.691375190 0.515176280
0.310060760 0.714989160 0.590793490
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)
0.46838747 0.23120516 0.48004022
0.53089480 0.47600548 0.38672668
0.33000857 0.37143204 0.66512062
0.31545448 0.62016969 0.58401751
0.33049586 0.23826718 0.56924140
0.59090532 0.33140218 0.43431134
0.27244310 0.51847405 0.70832521
0.52786651 0.64087861 0.38969712
0.32821641 0.12006026 0.65966394
0.21272118 0.24019174 0.47714767
0.65847989 0.26653139 0.31920305
0.68377422 0.35160044 0.54927301
0.12404000 0.51480914 0.72039063
0.33843124 0.56081346 0.83462819
0.39001920 0.69414635 0.37333708
0.60647363 0.69016645 0.27396457
0.59141349 0.69137519 0.51517628
0.31006076 0.71498916 0.59079349
position of ions in cartesian coordinates (Angst):
4.68387470 2.31205160 4.80040220
5.30894800 4.76005480 3.86726680
3.30008570 3.71432040 6.65120620
3.15454480 6.20169690 5.84017510
3.30495860 2.38267180 5.69241400
5.90905320 3.31402180 4.34311340
2.72443100 5.18474050 7.08325210
5.27866510 6.40878610 3.89697120
3.28216410 1.20060260 6.59663940
2.12721180 2.40191740 4.77147670
6.58479890 2.66531390 3.19203050
6.83774220 3.51600440 5.49273010
1.24040000 5.14809140 7.20390630
3.38431240 5.60813460 8.34628190
3.90019200 6.94146350 3.73337080
6.06473630 6.90166450 2.73964570
5.91413490 6.91375190 5.15176280
3.10060760 7.14989160 5.90793490
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1346
Maximum index for augmentation-charges 4054 (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) : 0.3680670E+03 (-0.1432426E+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 = 983.07657122
-Hartree energ DENC = -2776.07339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06109926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00795185
eigenvalues EBANDS = -271.71411229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.06703325 eV
energy without entropy = 368.07498510 energy(sigma->0) = 368.06968387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3641215E+03 (-0.3508808E+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 = 983.07657122
-Hartree energ DENC = -2776.07339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06109926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144979
eigenvalues EBANDS = -635.84502443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94552275 eV
energy without entropy = 3.94407296 energy(sigma->0) = 3.94503949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9933510E+02 (-0.9900551E+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 = 983.07657122
-Hartree energ DENC = -2776.07339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06109926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02145531
eigenvalues EBANDS = -735.20013424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38958154 eV
energy without entropy = -95.41103685 energy(sigma->0) = -95.39673331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4714676E+01 (-0.4704569E+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 = 983.07657122
-Hartree energ DENC = -2776.07339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06109926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02995108
eigenvalues EBANDS = -739.92330635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10425787 eV
energy without entropy = -100.13420896 energy(sigma->0) = -100.11424157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9179652E-01 (-0.9175801E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6776179 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2776.07339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06109926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02930726
eigenvalues EBANDS = -740.01445903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19605439 eV
energy without entropy = -100.22536165 energy(sigma->0) = -100.20582348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8623836E+01 (-0.3076728E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1200703 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2879.38987771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76723535
PAW double counting = 3103.12158325 -3041.54291124
entropy T*S EENTRO = 0.02723680
eigenvalues EBANDS = -633.26720710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57221824 eV
energy without entropy = -91.59945505 energy(sigma->0) = -91.58129718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8446719E+00 (-0.1869851E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0295159 magnetization
Broyden mixing:
rms(total) = 0.48271E+00 rms(broyden)= 0.48265E+00
rms(prec ) = 0.59256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.1492 1.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2906.65503530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89311541
PAW double counting = 4733.16371848 -4671.71199022
entropy T*S EENTRO = 0.02686495
eigenvalues EBANDS = -607.15594209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72754637 eV
energy without entropy = -90.75441132 energy(sigma->0) = -90.73650135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4039053E+00 (-0.5653196E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0528432 magnetization
Broyden mixing:
rms(total) = 0.16627E+00 rms(broyden)= 0.16626E+00
rms(prec ) = 0.23225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1937 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2921.98958286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12784091
PAW double counting = 5442.36029478 -5380.91128408
entropy T*S EENTRO = 0.02643561
eigenvalues EBANDS = -592.64906785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32364107 eV
energy without entropy = -90.35007669 energy(sigma->0) = -90.33245294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9658492E-01 (-0.1428064E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0561978 magnetization
Broyden mixing:
rms(total) = 0.43767E-01 rms(broyden)= 0.43741E-01
rms(prec ) = 0.91069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.3563 1.1136 1.1136 1.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2938.47011602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16070836
PAW double counting = 5740.57814833 -5679.18442251
entropy T*S EENTRO = 0.02634526
eigenvalues EBANDS = -577.04944198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22705615 eV
energy without entropy = -90.25340141 energy(sigma->0) = -90.23583790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8263202E-02 (-0.4802997E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0453125 magnetization
Broyden mixing:
rms(total) = 0.33146E-01 rms(broyden)= 0.33130E-01
rms(prec ) = 0.58178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.2871 2.2871 0.9130 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2947.63490630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53490958
PAW double counting = 5773.58325075 -5712.20301065
entropy T*S EENTRO = 0.02592492
eigenvalues EBANDS = -568.23668367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21879295 eV
energy without entropy = -90.24471786 energy(sigma->0) = -90.22743459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3479753E-02 (-0.7205258E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0483558 magnetization
Broyden mixing:
rms(total) = 0.12708E-01 rms(broyden)= 0.12706E-01
rms(prec ) = 0.33254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
2.7136 2.1481 1.0109 1.1456 1.1901 1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2949.15685210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49551833
PAW double counting = 5720.26626194 -5658.84983967
entropy T*S EENTRO = 0.02683986
eigenvalues EBANDS = -566.71592348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22227270 eV
energy without entropy = -90.24911256 energy(sigma->0) = -90.23121932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3185791E-02 (-0.6246861E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0515959 magnetization
Broyden mixing:
rms(total) = 0.13318E-01 rms(broyden)= 0.13310E-01
rms(prec ) = 0.24207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.7198 2.6272 0.9581 1.1596 1.1596 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2951.84341202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56769694
PAW double counting = 5717.31758585 -5655.88820561
entropy T*S EENTRO = 0.02733419
eigenvalues EBANDS = -564.11818025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22545849 eV
energy without entropy = -90.25279268 energy(sigma->0) = -90.23456989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3299335E-02 (-0.1928424E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0497201 magnetization
Broyden mixing:
rms(total) = 0.80975E-02 rms(broyden)= 0.80946E-02
rms(prec ) = 0.15625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
3.6263 2.5106 2.1227 0.9260 1.0825 1.0825 1.0418 1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2952.81391123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55932146
PAW double counting = 5703.88437265 -5642.45257677
entropy T*S EENTRO = 0.02663537
eigenvalues EBANDS = -563.14432171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22875783 eV
energy without entropy = -90.25539319 energy(sigma->0) = -90.23763628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3360335E-02 (-0.1203975E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0489836 magnetization
Broyden mixing:
rms(total) = 0.60105E-02 rms(broyden)= 0.60090E-02
rms(prec ) = 0.96289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.3962 2.5465 2.3047 1.1464 1.1464 1.0199 0.9063 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.31001742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59673636
PAW double counting = 5714.51846875 -5653.08596505
entropy T*S EENTRO = 0.02644799
eigenvalues EBANDS = -561.68951121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23211816 eV
energy without entropy = -90.25856616 energy(sigma->0) = -90.24093416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2212871E-02 (-0.3420828E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0487872 magnetization
Broyden mixing:
rms(total) = 0.34483E-02 rms(broyden)= 0.34473E-02
rms(prec ) = 0.58428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
5.1144 2.6593 2.1506 1.3092 1.1851 1.1851 0.9116 1.0579 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.65377732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59981332
PAW double counting = 5714.24309169 -5652.81209957
entropy T*S EENTRO = 0.02659072
eigenvalues EBANDS = -561.34967229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23433103 eV
energy without entropy = -90.26092176 energy(sigma->0) = -90.24319461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1874144E-02 (-0.5604915E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0503554 magnetization
Broyden mixing:
rms(total) = 0.32654E-02 rms(broyden)= 0.32627E-02
rms(prec ) = 0.46788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8474
5.9275 2.8245 2.5875 1.6834 0.9982 0.9982 1.1284 1.1284 1.1165 1.0149
0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.56623199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58365838
PAW double counting = 5710.67090278 -5649.23677933
entropy T*S EENTRO = 0.02682103
eigenvalues EBANDS = -561.42629846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23620518 eV
energy without entropy = -90.26302621 energy(sigma->0) = -90.24514552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8085664E-03 (-0.1416087E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0496929 magnetization
Broyden mixing:
rms(total) = 0.22212E-02 rms(broyden)= 0.22208E-02
rms(prec ) = 0.28880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
6.2089 2.8217 2.4640 1.8893 1.0729 1.0729 1.2361 1.2361 1.1013 1.1013
0.8897 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.77008792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59167435
PAW double counting = 5714.94058504 -5653.50893491
entropy T*S EENTRO = 0.02671467
eigenvalues EBANDS = -561.22868739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23701374 eV
energy without entropy = -90.26372841 energy(sigma->0) = -90.24591863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3456506E-03 (-0.1063791E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0494395 magnetization
Broyden mixing:
rms(total) = 0.98545E-03 rms(broyden)= 0.98405E-03
rms(prec ) = 0.14259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
6.9368 3.6922 2.5785 2.1458 1.0621 1.0621 1.2649 1.1566 1.1566 0.9165
0.9165 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.71977320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58815040
PAW double counting = 5714.89233785 -5653.46030278
entropy T*S EENTRO = 0.02657031
eigenvalues EBANDS = -561.27606439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23735939 eV
energy without entropy = -90.26392970 energy(sigma->0) = -90.24621616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1734108E-03 (-0.1547613E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0495047 magnetization
Broyden mixing:
rms(total) = 0.70667E-03 rms(broyden)= 0.70652E-03
rms(prec ) = 0.95245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9117
7.2499 3.8140 2.5450 2.3138 1.6221 1.0970 1.0970 1.0279 1.0279 1.1102
1.1102 0.9691 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.69025610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58614369
PAW double counting = 5714.81345664 -5653.38106588
entropy T*S EENTRO = 0.02658908
eigenvalues EBANDS = -561.30412265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23753280 eV
energy without entropy = -90.26412189 energy(sigma->0) = -90.24639583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8417930E-04 (-0.2057362E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0496310 magnetization
Broyden mixing:
rms(total) = 0.54102E-03 rms(broyden)= 0.54052E-03
rms(prec ) = 0.70239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.4545 4.2902 2.5540 2.5540 1.9315 1.0688 1.0688 1.0094 1.0094 1.1994
1.1994 1.1593 1.0552 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.66625816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58521113
PAW double counting = 5714.58262173 -5653.14987218
entropy T*S EENTRO = 0.02663239
eigenvalues EBANDS = -561.32767430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23761698 eV
energy without entropy = -90.26424938 energy(sigma->0) = -90.24649445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5420961E-04 (-0.8243438E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0495390 magnetization
Broyden mixing:
rms(total) = 0.25231E-03 rms(broyden)= 0.25211E-03
rms(prec ) = 0.32749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.7693 4.4266 2.6970 2.6970 1.9172 1.7059 1.0520 1.0520 1.0246 1.0246
1.1404 1.1404 0.9073 0.9073 0.9378 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.67964037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58627579
PAW double counting = 5714.55368454 -5653.12133557
entropy T*S EENTRO = 0.02664057
eigenvalues EBANDS = -561.31501856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23767119 eV
energy without entropy = -90.26431176 energy(sigma->0) = -90.24655138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1141985E-04 (-0.4110222E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0495495 magnetization
Broyden mixing:
rms(total) = 0.24522E-03 rms(broyden)= 0.24503E-03
rms(prec ) = 0.31057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.8012 4.7466 2.8422 2.5868 2.0521 1.7249 1.0598 1.0598 1.0094 1.0094
1.1368 1.1368 0.9492 0.8946 0.8946 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.67457495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58594801
PAW double counting = 5714.28879119 -5652.85632990
entropy T*S EENTRO = 0.02664082
eigenvalues EBANDS = -561.31988020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23768261 eV
energy without entropy = -90.26432344 energy(sigma->0) = -90.24656289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3592884E-05 (-0.8743683E-07)
number of electron 50.0000052 magnetization
augmentation part 2.0495495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.07657122
-Hartree energ DENC = -2954.67120357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58575279
PAW double counting = 5714.22140694 -5652.78889334
entropy T*S EENTRO = 0.02662927
eigenvalues EBANDS = -561.32310072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23768621 eV
energy without entropy = -90.26431548 energy(sigma->0) = -90.24656263
--------------------------------------------------------------------------------------------------------
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 -79.6642 2 -79.5318 3 -79.7404 4 -79.6654 5 -93.1690
6 -93.0523 7 -93.0667 8 -92.4728 9 -39.7080 10 -39.6926
11 -39.6388 12 -39.6219 13 -39.5979 14 -39.6229 15 -39.3774
16 -39.2988 17 -39.4950 18 -44.2912
E-fermi : -5.6999 XC(G=0): -2.6325 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3181 2.00000
2 -24.0051 2.00000
3 -23.6310 2.00000
4 -23.3073 2.00000
5 -14.0870 2.00000
6 -13.4228 2.00000
7 -12.5557 2.00000
8 -11.5014 2.00000
9 -10.4228 2.00000
10 -10.0307 2.00000
11 -9.4410 2.00000
12 -9.3139 2.00000
13 -8.8688 2.00000
14 -8.6830 2.00000
15 -8.4266 2.00000
16 -8.1761 2.00000
17 -7.8322 2.00000
18 -7.3401 2.00000
19 -7.1685 2.00000
20 -7.0358 2.00000
21 -6.8391 2.00000
22 -6.2622 2.00051
23 -6.1167 2.01206
24 -6.0161 2.04787
25 -5.8448 1.93624
26 0.0139 0.00000
27 0.2024 0.00000
28 0.4397 0.00000
29 0.6308 0.00000
30 0.8878 0.00000
31 1.2680 0.00000
32 1.3537 0.00000
33 1.4526 0.00000
34 1.5906 0.00000
35 1.7327 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3186 2.00000
2 -24.0056 2.00000
3 -23.6315 2.00000
4 -23.3079 2.00000
5 -14.0872 2.00000
6 -13.4231 2.00000
7 -12.5561 2.00000
8 -11.5021 2.00000
9 -10.4216 2.00000
10 -10.0317 2.00000
11 -9.4427 2.00000
12 -9.3147 2.00000
13 -8.8683 2.00000
14 -8.6828 2.00000
15 -8.4269 2.00000
16 -8.1768 2.00000
17 -7.8330 2.00000
18 -7.3409 2.00000
19 -7.1697 2.00000
20 -7.0385 2.00000
21 -6.8401 2.00000
22 -6.2628 2.00051
23 -6.1138 2.01269
24 -6.0160 2.04795
25 -5.8497 1.95180
26 0.1323 0.00000
27 0.2862 0.00000
28 0.4199 0.00000
29 0.6462 0.00000
30 0.7828 0.00000
31 0.9919 0.00000
32 1.3237 0.00000
33 1.4264 0.00000
34 1.6253 0.00000
35 1.8459 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3186 2.00000
2 -24.0056 2.00000
3 -23.6315 2.00000
4 -23.3079 2.00000
5 -14.0863 2.00000
6 -13.4231 2.00000
7 -12.5585 2.00000
8 -11.5020 2.00000
9 -10.4183 2.00000
10 -10.0310 2.00000
11 -9.4409 2.00000
12 -9.3216 2.00000
13 -8.8679 2.00000
14 -8.6842 2.00000
15 -8.4278 2.00000
16 -8.1777 2.00000
17 -7.8337 2.00000
18 -7.3386 2.00000
19 -7.1650 2.00000
20 -7.0361 2.00000
21 -6.8381 2.00000
22 -6.2628 2.00051
23 -6.1201 2.01139
24 -6.0165 2.04769
25 -5.8411 1.92406
26 0.0137 0.00000
27 0.2428 0.00000
28 0.4099 0.00000
29 0.6255 0.00000
30 0.9762 0.00000
31 1.0397 0.00000
32 1.1830 0.00000
33 1.5475 0.00000
34 1.6254 0.00000
35 1.6684 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3188 2.00000
2 -24.0055 2.00000
3 -23.6316 2.00000
4 -23.3078 2.00000
5 -14.0873 2.00000
6 -13.4230 2.00000
7 -12.5562 2.00000
8 -11.5020 2.00000
9 -10.4226 2.00000
10 -10.0315 2.00000
11 -9.4420 2.00000
12 -9.3139 2.00000
13 -8.8690 2.00000
14 -8.6836 2.00000
15 -8.4266 2.00000
16 -8.1765 2.00000
17 -7.8344 2.00000
18 -7.3408 2.00000
19 -7.1694 2.00000
20 -7.0368 2.00000
21 -6.8386 2.00000
22 -6.2632 2.00050
23 -6.1175 2.01190
24 -6.0163 2.04779
25 -5.8465 1.94189
26 0.1076 0.00000
27 0.2547 0.00000
28 0.4436 0.00000
29 0.6081 0.00000
30 0.7657 0.00000
31 1.1787 0.00000
32 1.3206 0.00000
33 1.4541 0.00000
34 1.6106 0.00000
35 1.6657 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3187 2.00000
2 -24.0057 2.00000
3 -23.6314 2.00000
4 -23.3078 2.00000
5 -14.0863 2.00000
6 -13.4231 2.00000
7 -12.5585 2.00000
8 -11.5020 2.00000
9 -10.4169 2.00000
10 -10.0315 2.00000
11 -9.4422 2.00000
12 -9.3218 2.00000
13 -8.8668 2.00000
14 -8.6836 2.00000
15 -8.4275 2.00000
16 -8.1779 2.00000
17 -7.8339 2.00000
18 -7.3384 2.00000
19 -7.1651 2.00000
20 -7.0380 2.00000
21 -6.8387 2.00000
22 -6.2627 2.00051
23 -6.1167 2.01207
24 -6.0155 2.04815
25 -5.8455 1.93871
26 0.0826 0.00000
27 0.3459 0.00000
28 0.4705 0.00000
29 0.5637 0.00000
30 0.8195 0.00000
31 1.1435 0.00000
32 1.1928 0.00000
33 1.3650 0.00000
34 1.4524 0.00000
35 1.6213 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3186 2.00000
2 -24.0055 2.00000
3 -23.6316 2.00000
4 -23.3079 2.00000
5 -14.0863 2.00000
6 -13.4230 2.00000
7 -12.5586 2.00000
8 -11.5020 2.00000
9 -10.4178 2.00000
10 -10.0314 2.00000
11 -9.4416 2.00000
12 -9.3212 2.00000
13 -8.8674 2.00000
14 -8.6844 2.00000
15 -8.4271 2.00000
16 -8.1775 2.00000
17 -7.8349 2.00000
18 -7.3387 2.00000
19 -7.1649 2.00000
20 -7.0362 2.00000
21 -6.8371 2.00000
22 -6.2632 2.00050
23 -6.1205 2.01129
24 -6.0160 2.04793
25 -5.8421 1.92728
26 0.0749 0.00000
27 0.2936 0.00000
28 0.3924 0.00000
29 0.6547 0.00000
30 0.8825 0.00000
31 1.0439 0.00000
32 1.2769 0.00000
33 1.4473 0.00000
34 1.5195 0.00000
35 1.6479 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3186 2.00000
2 -24.0056 2.00000
3 -23.6314 2.00000
4 -23.3079 2.00000
5 -14.0872 2.00000
6 -13.4231 2.00000
7 -12.5561 2.00000
8 -11.5021 2.00000
9 -10.4211 2.00000
10 -10.0319 2.00000
11 -9.4432 2.00000
12 -9.3142 2.00000
13 -8.8679 2.00000
14 -8.6830 2.00000
15 -8.4264 2.00000
16 -8.1767 2.00000
17 -7.8345 2.00000
18 -7.3407 2.00000
19 -7.1695 2.00000
20 -7.0385 2.00000
21 -6.8393 2.00000
22 -6.2628 2.00051
23 -6.1140 2.01265
24 -6.0152 2.04829
25 -5.8509 1.95536
26 0.1700 0.00000
27 0.2999 0.00000
28 0.5199 0.00000
29 0.6430 0.00000
30 0.8568 0.00000
31 0.9836 0.00000
32 1.1960 0.00000
33 1.3452 0.00000
34 1.5410 0.00000
35 1.8060 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3181 2.00000
2 -24.0052 2.00000
3 -23.6310 2.00000
4 -23.3075 2.00000
5 -14.0861 2.00000
6 -13.4228 2.00000
7 -12.5583 2.00000
8 -11.5016 2.00000
9 -10.4161 2.00000
10 -10.0315 2.00000
11 -9.4424 2.00000
12 -9.3212 2.00000
13 -8.8661 2.00000
14 -8.6834 2.00000
15 -8.4265 2.00000
16 -8.1774 2.00000
17 -7.8348 2.00000
18 -7.3378 2.00000
19 -7.1645 2.00000
20 -7.0373 2.00000
21 -6.8372 2.00000
22 -6.2624 2.00051
23 -6.1164 2.01214
24 -6.0146 2.04858
25 -5.8460 1.94016
26 0.1318 0.00000
27 0.3490 0.00000
28 0.4603 0.00000
29 0.5838 0.00000
30 0.9250 0.00000
31 1.1472 0.00000
32 1.2252 0.00000
33 1.3763 0.00000
34 1.4132 0.00000
35 1.7191 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
13.674 -16.754 -0.050 -0.021 0.008 0.063 0.027 -0.010
-16.754 20.557 0.063 0.027 -0.010 -0.080 -0.034 0.013
-0.050 0.063 -10.252 0.013 -0.038 12.665 -0.017 0.051
-0.021 0.027 0.013 -10.250 0.061 -0.017 12.661 -0.081
0.008 -0.010 -0.038 0.061 -10.333 0.051 -0.081 12.773
0.063 -0.080 12.665 -0.017 0.051 -15.564 0.023 -0.068
0.027 -0.034 -0.017 12.661 -0.081 0.023 -15.559 0.109
-0.010 0.013 0.051 -0.081 12.773 -0.068 0.109 -15.710
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.174 0.072 -0.028 0.070 0.029 -0.011
0.568 0.140 0.162 0.069 -0.026 0.032 0.014 -0.005
0.174 0.162 2.279 -0.027 0.075 0.289 -0.018 0.052
0.072 0.069 -0.027 2.285 -0.120 -0.018 0.287 -0.084
-0.028 -0.026 0.075 -0.120 2.437 0.052 -0.084 0.400
0.070 0.032 0.289 -0.018 0.052 0.041 -0.005 0.015
0.029 0.014 -0.018 0.287 -0.084 -0.005 0.042 -0.023
-0.011 -0.005 0.052 -0.084 0.400 0.015 -0.023 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 -77.13436 1184.89215 -124.68333 -68.18658 -58.55241 -653.36380
Hartree 711.78494 1546.72403 696.16589 -48.92329 -41.97097 -468.73024
E(xc) -204.59553 -203.37234 -204.56934 -0.02381 -0.04300 -0.41952
Local -1229.61130 -3264.99466 -1168.27432 114.33517 101.07324 1108.82628
n-local 16.65033 15.64021 15.95642 -0.44561 0.02233 0.28994
augment 8.16090 5.52587 8.22185 0.17827 -0.03461 0.50963
Kinetic 764.38075 705.79086 767.39465 3.47913 -0.68231 11.90110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8312243 -2.2608217 -2.2551206 0.4132756 -0.1877322 -0.9866063
in kB -4.5361233 -3.6222373 -3.6131032 0.6621408 -0.3007804 -1.5807182
external PRESSURE = -3.9238213 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.197E+03 0.629E+02 0.457E+02 -.217E+03 -.715E+02 -.335E+01 0.204E+02 0.869E+01 0.167E-03 -.700E-03 0.188E-04
-.479E+02 -.398E+02 0.138E+03 0.367E+02 0.362E+02 -.148E+03 0.112E+02 0.345E+01 0.103E+02 0.672E-03 0.769E-04 0.110E-03
0.347E+02 0.622E+02 -.153E+03 -.231E+02 -.655E+02 0.164E+03 -.117E+02 0.328E+01 -.104E+02 0.116E-03 -.214E-03 0.169E-03
0.608E+02 -.130E+03 0.279E+02 -.508E+02 0.108E+03 -.548E+02 -.101E+02 0.214E+02 0.272E+02 0.453E-04 0.247E-03 0.667E-04
0.116E+03 0.140E+03 -.954E+01 -.118E+03 -.142E+03 0.955E+01 0.239E+01 0.223E+01 0.234E-01 0.244E-03 0.999E-04 0.180E-03
-.169E+03 0.619E+02 0.335E+02 0.173E+03 -.623E+02 -.335E+02 -.361E+01 0.523E+00 -.599E-01 0.323E-03 -.107E-02 0.269E-03
0.993E+02 -.537E+02 -.152E+03 -.101E+03 0.557E+02 0.154E+03 0.187E+01 -.169E+01 -.276E+01 0.153E-03 -.210E-03 -.114E-03
-.429E+02 -.145E+03 0.531E+02 0.435E+02 0.149E+03 -.541E+02 -.665E+00 -.439E+01 0.977E+00 0.647E-04 0.992E-03 -.546E-04
0.100E+02 0.420E+02 -.286E+02 -.101E+02 -.446E+02 0.305E+02 0.374E-01 0.249E+01 -.195E+01 0.938E-05 -.351E-04 -.687E-05
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.154E+02 -.286E+02 0.246E+01 -.411E-01 0.194E+01 -.131E-04 -.197E-04 0.221E-04
-.330E+02 0.240E+02 0.371E+02 0.344E+02 -.254E+02 -.396E+02 -.145E+01 0.140E+01 0.250E+01 0.557E-04 -.117E-03 -.158E-04
-.449E+02 0.254E+01 -.293E+02 0.469E+02 -.212E+01 0.317E+02 -.195E+01 -.426E+00 -.242E+01 0.692E-04 -.637E-04 0.392E-04
0.496E+02 -.472E+01 -.173E+02 -.527E+02 0.459E+01 0.176E+02 0.314E+01 0.621E-01 -.234E+00 -.301E-04 -.277E-04 0.280E-04
-.903E+01 -.170E+02 -.477E+02 0.104E+02 0.178E+02 0.505E+02 -.143E+01 -.908E+00 -.270E+01 0.113E-04 0.952E-05 0.202E-04
0.260E+02 -.303E+02 0.262E+02 -.288E+02 0.314E+02 -.267E+02 0.294E+01 -.108E+01 0.319E+00 0.197E-04 0.102E-03 0.792E-05
-.240E+02 -.242E+02 0.341E+02 0.258E+02 0.252E+02 -.367E+02 -.163E+01 -.105E+01 0.245E+01 0.339E-04 0.105E-03 -.422E-04
-.301E+02 -.289E+02 -.236E+02 0.314E+02 0.300E+02 0.262E+02 -.131E+01 -.103E+01 -.257E+01 -.357E-05 0.913E-04 0.156E-04
0.146E+02 -.107E+03 -.886E+01 -.151E+02 0.116E+03 0.941E+01 0.410E+00 -.884E+01 -.377E+00 0.348E-04 -.891E-04 0.146E-04
-----------------------------------------------------------------------------------------------
0.128E+02 -.357E+02 -.309E+02 -.284E-13 0.213E-12 -.639E-13 -.128E+02 0.357E+02 0.309E+02 0.197E-02 -.826E-03 0.728E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68387 2.31205 4.80040 -0.035473 0.042510 0.054603
5.30895 4.76005 3.86727 -0.027062 -0.096209 -0.003750
3.30009 3.71432 6.65121 -0.056139 0.002267 0.062153
3.15454 6.20170 5.84018 -0.088016 -1.106501 0.236641
3.30496 2.38267 5.69241 -0.050477 -0.014164 0.034421
5.90905 3.31402 4.34311 -0.073455 0.142641 -0.049149
2.72443 5.18474 7.08325 0.086208 0.236002 -0.237292
5.27867 6.40879 3.89697 -0.025057 0.135212 -0.078473
3.28216 1.20060 6.59664 -0.005641 -0.044711 -0.065289
2.12721 2.40192 4.77148 0.075319 -0.000256 0.059375
6.58480 2.66531 3.19203 0.026057 -0.025590 -0.017503
6.83774 3.51600 5.49273 0.007415 -0.010118 0.004156
1.24040 5.14809 7.20391 -0.009781 -0.065698 0.067521
3.38431 5.60813 8.34628 -0.031712 -0.063730 0.068256
3.90019 6.94146 3.73337 0.121873 -0.017651 -0.157520
6.06474 6.90166 2.73965 0.227257 0.017220 -0.140588
5.91413 6.91375 5.15176 -0.025828 0.018210 -0.009388
3.10061 7.14989 5.90793 -0.115488 0.850566 0.171826
-----------------------------------------------------------------------------------
total drift: 0.008277 0.003170 -0.011507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2376862061 eV
energy without entropy= -90.2643154798 energy(sigma->0) = -90.24656263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.232 2.979 0.005 4.215
3 1.233 2.982 0.004 4.220
4 1.243 2.964 0.010 4.218
5 0.671 0.955 0.306 1.932
6 0.671 0.958 0.308 1.936
7 0.672 0.959 0.299 1.930
8 0.686 0.976 0.206 1.868
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.402
User time (sec): 161.494
System time (sec): 0.908
Elapsed time (sec): 162.576
Maximum memory used (kb): 888040.
Average memory used (kb): N/A
Minor page faults: 172168
Major page faults: 0
Voluntary context switches: 3373