./iterations/neb0_image03_iter215_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:31:45
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 0.458 0.266 0.491- 6 1.63 5 1.64
2 0.532 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 5 1.64 7 1.65
4 0.318 0.614 0.628- 18 0.97 7 1.65
5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.258 0.504 0.736- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.563 0.656 0.362- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.650- 5 1.49
10 0.206 0.240 0.490- 5 1.50
11 0.641 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.109 0.512 0.735- 7 1.50
14 0.317 0.537 0.868- 7 1.49
15 0.436 0.724 0.326- 8 1.48
16 0.664 0.683 0.256- 8 1.49
17 0.613 0.709 0.493- 8 1.49
18 0.259 0.642 0.556- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457680720 0.265695540 0.491119570
0.531890030 0.494478460 0.369820660
0.305886060 0.350493650 0.699980540
0.318352900 0.614433900 0.627805560
0.324361430 0.237684710 0.582096760
0.582692650 0.351225190 0.430217170
0.258323120 0.504349500 0.735784430
0.563208110 0.656298120 0.362179090
0.340122820 0.105715420 0.649504880
0.206098550 0.239690440 0.490383090
0.640892730 0.270425350 0.320728720
0.682697670 0.375872630 0.537273440
0.108741000 0.511645660 0.735206070
0.317295460 0.536769850 0.868166930
0.436058190 0.724116700 0.326322440
0.664004470 0.682835310 0.255543770
0.612847680 0.708561000 0.492506730
0.258932620 0.642226650 0.556417860
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)
0.45768072 0.26569554 0.49111957
0.53189003 0.49447846 0.36982066
0.30588606 0.35049365 0.69998054
0.31835290 0.61443390 0.62780556
0.32436143 0.23768471 0.58209676
0.58269265 0.35122519 0.43021717
0.25832312 0.50434950 0.73578443
0.56320811 0.65629812 0.36217909
0.34012282 0.10571542 0.64950488
0.20609855 0.23969044 0.49038309
0.64089273 0.27042535 0.32072872
0.68269767 0.37587263 0.53727344
0.10874100 0.51164566 0.73520607
0.31729546 0.53676985 0.86816693
0.43605819 0.72411670 0.32632244
0.66400447 0.68283531 0.25554377
0.61284768 0.70856100 0.49250673
0.25893262 0.64222665 0.55641786
position of ions in cartesian coordinates (Angst):
4.57680720 2.65695540 4.91119570
5.31890030 4.94478460 3.69820660
3.05886060 3.50493650 6.99980540
3.18352900 6.14433900 6.27805560
3.24361430 2.37684710 5.82096760
5.82692650 3.51225190 4.30217170
2.58323120 5.04349500 7.35784430
5.63208110 6.56298120 3.62179090
3.40122820 1.05715420 6.49504880
2.06098550 2.39690440 4.90383090
6.40892730 2.70425350 3.20728720
6.82697670 3.75872630 5.37273440
1.08741000 5.11645660 7.35206070
3.17295460 5.36769850 8.68166930
4.36058190 7.24116700 3.26322440
6.64004470 6.82835310 2.55543770
6.12847680 7.08561000 4.92506730
2.58932620 6.42226650 5.56417860
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4060 (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) : 0.3639501E+03 (-0.1432643E+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 = 860.77348278
-Hartree energ DENC = -2654.99419587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81623157
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00524478
eigenvalues EBANDS = -274.37547699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.95010426 eV
energy without entropy = 363.94485948 energy(sigma->0) = 363.94835600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3640609E+03 (-0.3542529E+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 = 860.77348278
-Hartree energ DENC = -2654.99419587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81623157
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160946
eigenvalues EBANDS = -638.43272800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.11078207 eV
energy without entropy = -0.11239153 energy(sigma->0) = -0.11131855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9592950E+02 (-0.9561847E+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 = 860.77348278
-Hartree energ DENC = -2654.99419587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81623157
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02265348
eigenvalues EBANDS = -734.38327207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04028212 eV
energy without entropy = -96.06293560 energy(sigma->0) = -96.04783328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4254253E+01 (-0.4242894E+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 = 860.77348278
-Hartree energ DENC = -2654.99419587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81623157
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657962
eigenvalues EBANDS = -738.64145155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29453546 eV
energy without entropy = -100.32111508 energy(sigma->0) = -100.30339533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8374064E-01 (-0.8370600E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6720491 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2654.99419587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81623157
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02625647
eigenvalues EBANDS = -738.72486904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37827609 eV
energy without entropy = -100.40453256 energy(sigma->0) = -100.38702825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8645716E+01 (-0.3106330E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1094137 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2758.47333072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58227788
PAW double counting = 3109.36297489 -3047.77903592
entropy T*S EENTRO = 0.02598296
eigenvalues EBANDS = -631.86006322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73256016 eV
energy without entropy = -91.75854312 energy(sigma->0) = -91.74122115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8468076E+00 (-0.1804472E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0230264 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1332 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2785.07299243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68927261
PAW double counting = 4742.27368420 -4680.80032344
entropy T*S EENTRO = 0.02422053
eigenvalues EBANDS = -606.40824800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88575254 eV
energy without entropy = -90.90997307 energy(sigma->0) = -90.89382605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3954881E+00 (-0.5650254E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0454048 magnetization
Broyden mixing:
rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00
rms(prec ) = 0.23302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1922 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2800.48099327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94502555
PAW double counting = 5460.36973730 -5398.90127434
entropy T*S EENTRO = 0.02339397
eigenvalues EBANDS = -591.85478761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49026442 eV
energy without entropy = -90.51365839 energy(sigma->0) = -90.49806241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9421439E-01 (-0.1326659E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0490360 magnetization
Broyden mixing:
rms(total) = 0.43814E-01 rms(broyden)= 0.43792E-01
rms(prec ) = 0.90018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.3900 1.1082 1.1082 1.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2816.73418675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97994149
PAW double counting = 5764.62371016 -5703.20987416
entropy T*S EENTRO = 0.02240451
eigenvalues EBANDS = -576.48667926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39605003 eV
energy without entropy = -90.41845454 energy(sigma->0) = -90.40351820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7598300E-02 (-0.5167685E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0383899 magnetization
Broyden mixing:
rms(total) = 0.34452E-01 rms(broyden)= 0.34437E-01
rms(prec ) = 0.59195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.1860 2.1860 0.9220 1.1249 1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2825.63211982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35665127
PAW double counting = 5804.43144900 -5743.03228003
entropy T*S EENTRO = 0.02124971
eigenvalues EBANDS = -567.94203583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38845173 eV
energy without entropy = -90.40970144 energy(sigma->0) = -90.39553497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4127556E-02 (-0.9122197E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0421789 magnetization
Broyden mixing:
rms(total) = 0.12141E-01 rms(broyden)= 0.12137E-01
rms(prec ) = 0.34077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
2.6553 2.1036 1.0612 1.0612 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2826.41133808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28524646
PAW double counting = 5745.93733965 -5684.50218566
entropy T*S EENTRO = 0.02139073
eigenvalues EBANDS = -567.13166636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39257928 eV
energy without entropy = -90.41397002 energy(sigma->0) = -90.39970953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3270605E-02 (-0.6142766E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0442056 magnetization
Broyden mixing:
rms(total) = 0.13093E-01 rms(broyden)= 0.13088E-01
rms(prec ) = 0.24427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.7256 2.7256 1.1784 1.1784 0.9698 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2829.39864159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37904725
PAW double counting = 5749.26825404 -5687.82314151
entropy T*S EENTRO = 0.02101607
eigenvalues EBANDS = -564.25101813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39584989 eV
energy without entropy = -90.41686596 energy(sigma->0) = -90.40285525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.3751466E-02 (-0.1942979E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0429898 magnetization
Broyden mixing:
rms(total) = 0.87326E-02 rms(broyden)= 0.87303E-02
rms(prec ) = 0.15323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
3.3938 2.4195 2.0982 0.9363 1.0880 1.0880 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2830.58280450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37216301
PAW double counting = 5731.65335202 -5670.20213565
entropy T*S EENTRO = 0.02041395
eigenvalues EBANDS = -563.06922417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39960136 eV
energy without entropy = -90.42001530 energy(sigma->0) = -90.40640601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3241321E-02 (-0.1279102E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0417207 magnetization
Broyden mixing:
rms(total) = 0.66558E-02 rms(broyden)= 0.66539E-02
rms(prec ) = 0.10011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.3503 2.4602 2.3711 1.1650 1.1650 1.0752 0.9123 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2831.92773687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41443067
PAW double counting = 5746.93584018 -5685.48465303
entropy T*S EENTRO = 0.02006391
eigenvalues EBANDS = -561.76942152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40284268 eV
energy without entropy = -90.42290659 energy(sigma->0) = -90.40953065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2103949E-02 (-0.3123412E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0416362 magnetization
Broyden mixing:
rms(total) = 0.35333E-02 rms(broyden)= 0.35328E-02
rms(prec ) = 0.58223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
5.4717 2.6768 2.3480 1.5752 1.0700 1.0700 1.1422 1.1422 0.9318 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.29615101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41736630
PAW double counting = 5744.00535801 -5682.55530376
entropy T*S EENTRO = 0.02003268
eigenvalues EBANDS = -561.40488282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40494663 eV
energy without entropy = -90.42497930 energy(sigma->0) = -90.41162418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1819959E-02 (-0.6412229E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0430811 magnetization
Broyden mixing:
rms(total) = 0.35547E-02 rms(broyden)= 0.35517E-02
rms(prec ) = 0.48779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
5.9102 2.7891 2.4524 1.6738 1.0736 1.0736 1.1695 1.1695 1.0972 0.9261
0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.24430098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40327146
PAW double counting = 5740.21949502 -5678.76753769
entropy T*S EENTRO = 0.02012510
eigenvalues EBANDS = -561.44645346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40676658 eV
energy without entropy = -90.42689168 energy(sigma->0) = -90.41347495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5424188E-03 (-0.1344401E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0424248 magnetization
Broyden mixing:
rms(total) = 0.16158E-02 rms(broyden)= 0.16151E-02
rms(prec ) = 0.22591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
6.0611 2.8691 2.4021 1.1040 1.1040 1.4969 1.4969 1.2128 1.2128 1.1115
0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.32276509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40605459
PAW double counting = 5743.02449370 -5681.57412665
entropy T*S EENTRO = 0.02001909
eigenvalues EBANDS = -561.36961863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40730900 eV
energy without entropy = -90.42732810 energy(sigma->0) = -90.41398203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4263639E-03 (-0.1034345E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0423069 magnetization
Broyden mixing:
rms(total) = 0.95317E-03 rms(broyden)= 0.95182E-03
rms(prec ) = 0.13643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.0957 3.7337 2.6238 2.1645 1.0945 1.0945 1.3670 1.1312 1.1312 0.9423
0.9423 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.29221791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40326856
PAW double counting = 5743.56618214 -5682.11539094
entropy T*S EENTRO = 0.01992843
eigenvalues EBANDS = -561.39813962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40773537 eV
energy without entropy = -90.42766379 energy(sigma->0) = -90.41437818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1605987E-03 (-0.1389351E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0423098 magnetization
Broyden mixing:
rms(total) = 0.74986E-03 rms(broyden)= 0.74983E-03
rms(prec ) = 0.99924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.1852 3.9711 2.5213 2.3120 1.5920 1.1766 1.1766 1.1089 1.1089 1.1108
1.1108 0.9658 0.9153 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.28099556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40247559
PAW double counting = 5744.00665615 -5682.55607332
entropy T*S EENTRO = 0.01994460
eigenvalues EBANDS = -561.40853739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40789597 eV
energy without entropy = -90.42784056 energy(sigma->0) = -90.41454416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6555955E-04 (-0.1495821E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0423544 magnetization
Broyden mixing:
rms(total) = 0.24414E-03 rms(broyden)= 0.24351E-03
rms(prec ) = 0.37707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.5252 4.1909 2.5461 2.5461 1.5900 1.1649 1.1649 1.0647 1.0647 1.1705
1.1705 1.1744 0.8774 0.8774 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.26856584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40179822
PAW double counting = 5743.45400412 -5682.00325755
entropy T*S EENTRO = 0.01997787
eigenvalues EBANDS = -561.42055231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40796152 eV
energy without entropy = -90.42793939 energy(sigma->0) = -90.41462081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.4315608E-04 (-0.6268730E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0423806 magnetization
Broyden mixing:
rms(total) = 0.23001E-03 rms(broyden)= 0.22988E-03
rms(prec ) = 0.31157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.7226 4.7291 2.7020 2.7020 2.1016 1.1646 1.1646 1.5186 1.0740 1.0740
1.1399 1.1399 0.9761 0.9761 0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.25864946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40150157
PAW double counting = 5743.15851070 -5681.70766087
entropy T*S EENTRO = 0.01996506
eigenvalues EBANDS = -561.43030565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40800468 eV
energy without entropy = -90.42796974 energy(sigma->0) = -90.41465970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1747438E-04 (-0.3075607E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0423953 magnetization
Broyden mixing:
rms(total) = 0.18634E-03 rms(broyden)= 0.18628E-03
rms(prec ) = 0.24418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9687
7.8273 5.0051 2.9026 2.4847 2.1556 1.1567 1.1567 1.5099 1.0614 1.0614
1.1810 1.1810 1.0121 1.0121 0.9444 0.9247 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.25822878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40160408
PAW double counting = 5743.14148690 -5681.69057899
entropy T*S EENTRO = 0.01995068
eigenvalues EBANDS = -561.43089002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40802216 eV
energy without entropy = -90.42797283 energy(sigma->0) = -90.41467238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2736455E-05 (-0.8986454E-07)
number of electron 50.0000014 magnetization
augmentation part 2.0423953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.77348278
-Hartree energ DENC = -2832.26158785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40182082
PAW double counting = 5743.26493232 -5681.81409509
entropy T*S EENTRO = 0.01994626
eigenvalues EBANDS = -561.42767532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40802489 eV
energy without entropy = -90.42797115 energy(sigma->0) = -90.41467364
--------------------------------------------------------------------------------------------------------
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 -79.6726 2 -79.6104 3 -79.5973 4 -79.7086 5 -93.0861
6 -93.0232 7 -93.0024 8 -92.6695 9 -39.5925 10 -39.5732
11 -39.5791 12 -39.6026 13 -39.6163 14 -39.6051 15 -39.6796
16 -39.6214 17 -39.6240 18 -44.0647
E-fermi : -5.7537 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2441 2.00000
2 -23.9989 2.00000
3 -23.6301 2.00000
4 -23.3097 2.00000
5 -14.0788 2.00000
6 -13.3216 2.00000
7 -12.5375 2.00000
8 -11.5530 2.00000
9 -10.4611 2.00000
10 -9.8678 2.00000
11 -9.4345 2.00000
12 -9.1622 2.00000
13 -8.9946 2.00000
14 -8.7523 2.00000
15 -8.2521 2.00000
16 -8.0658 2.00000
17 -7.8517 2.00000
18 -7.6085 2.00000
19 -7.2463 2.00000
20 -6.8139 2.00000
21 -6.7005 2.00000
22 -6.4195 2.00003
23 -6.3840 2.00008
24 -6.1042 2.03262
25 -5.9073 1.96295
26 -0.1130 0.00000
27 0.1943 0.00000
28 0.6081 0.00000
29 0.6616 0.00000
30 0.6869 0.00000
31 1.1157 0.00000
32 1.4790 0.00000
33 1.5531 0.00000
34 1.6582 0.00000
35 1.6643 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2445 2.00000
2 -23.9995 2.00000
3 -23.6306 2.00000
4 -23.3102 2.00000
5 -14.0790 2.00000
6 -13.3220 2.00000
7 -12.5380 2.00000
8 -11.5536 2.00000
9 -10.4600 2.00000
10 -9.8690 2.00000
11 -9.4363 2.00000
12 -9.1618 2.00000
13 -8.9942 2.00000
14 -8.7532 2.00000
15 -8.2528 2.00000
16 -8.0661 2.00000
17 -7.8524 2.00000
18 -7.6085 2.00000
19 -7.2479 2.00000
20 -6.8155 2.00000
21 -6.7011 2.00000
22 -6.4212 2.00003
23 -6.3857 2.00007
24 -6.0992 2.03474
25 -5.9134 1.97934
26 0.0148 0.00000
27 0.2717 0.00000
28 0.5204 0.00000
29 0.6224 0.00000
30 0.7359 0.00000
31 0.9677 0.00000
32 1.2428 0.00000
33 1.4741 0.00000
34 1.6883 0.00000
35 1.7664 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.9995 2.00000
3 -23.6306 2.00000
4 -23.3101 2.00000
5 -14.0787 2.00000
6 -13.3219 2.00000
7 -12.5387 2.00000
8 -11.5535 2.00000
9 -10.4588 2.00000
10 -9.8693 2.00000
11 -9.4376 2.00000
12 -9.1629 2.00000
13 -8.9936 2.00000
14 -8.7496 2.00000
15 -8.2528 2.00000
16 -8.0706 2.00000
17 -7.8537 2.00000
18 -7.6111 2.00000
19 -7.2458 2.00000
20 -6.8170 2.00000
21 -6.6989 2.00000
22 -6.4211 2.00003
23 -6.3800 2.00009
24 -6.1065 2.03168
25 -5.9046 1.95503
26 -0.0851 0.00000
27 0.2666 0.00000
28 0.5263 0.00000
29 0.6495 0.00000
30 0.9104 0.00000
31 1.0407 0.00000
32 1.1103 0.00000
33 1.5701 0.00000
34 1.6244 0.00000
35 1.6793 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.9995 2.00000
3 -23.6306 2.00000
4 -23.3100 2.00000
5 -14.0791 2.00000
6 -13.3217 2.00000
7 -12.5382 2.00000
8 -11.5535 2.00000
9 -10.4612 2.00000
10 -9.8682 2.00000
11 -9.4353 2.00000
12 -9.1637 2.00000
13 -8.9935 2.00000
14 -8.7540 2.00000
15 -8.2507 2.00000
16 -8.0670 2.00000
17 -7.8519 2.00000
18 -7.6103 2.00000
19 -7.2486 2.00000
20 -6.8136 2.00000
21 -6.6998 2.00000
22 -6.4203 2.00003
23 -6.3851 2.00008
24 -6.1055 2.03211
25 -5.9080 1.96472
26 -0.0856 0.00000
27 0.2218 0.00000
28 0.5387 0.00000
29 0.6742 0.00000
30 0.7988 0.00000
31 1.0840 0.00000
32 1.2904 0.00000
33 1.5018 0.00000
34 1.5179 0.00000
35 1.7598 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.9994 2.00000
3 -23.6305 2.00000
4 -23.3101 2.00000
5 -14.0787 2.00000
6 -13.3219 2.00000
7 -12.5388 2.00000
8 -11.5538 2.00000
9 -10.4574 2.00000
10 -9.8700 2.00000
11 -9.4390 2.00000
12 -9.1620 2.00000
13 -8.9926 2.00000
14 -8.7502 2.00000
15 -8.2530 2.00000
16 -8.0704 2.00000
17 -7.8540 2.00000
18 -7.6103 2.00000
19 -7.2467 2.00000
20 -6.8177 2.00000
21 -6.6985 2.00000
22 -6.4215 2.00002
23 -6.3816 2.00008
24 -6.1007 2.03411
25 -5.9099 1.97010
26 0.0315 0.00000
27 0.3128 0.00000
28 0.5270 0.00000
29 0.6687 0.00000
30 0.8140 0.00000
31 1.0115 0.00000
32 1.1865 0.00000
33 1.3368 0.00000
34 1.4334 0.00000
35 1.7099 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.9993 2.00000
3 -23.6306 2.00000
4 -23.3101 2.00000
5 -14.0788 2.00000
6 -13.3216 2.00000
7 -12.5390 2.00000
8 -11.5534 2.00000
9 -10.4585 2.00000
10 -9.8693 2.00000
11 -9.4379 2.00000
12 -9.1640 2.00000
13 -8.9916 2.00000
14 -8.7510 2.00000
15 -8.2509 2.00000
16 -8.0713 2.00000
17 -7.8532 2.00000
18 -7.6121 2.00000
19 -7.2475 2.00000
20 -6.8160 2.00000
21 -6.6976 2.00000
22 -6.4213 2.00002
23 -6.3806 2.00009
24 -6.1070 2.03148
25 -5.9043 1.95421
26 -0.0843 0.00000
27 0.2706 0.00000
28 0.6198 0.00000
29 0.6772 0.00000
30 0.8376 0.00000
31 1.0400 0.00000
32 1.2687 0.00000
33 1.3863 0.00000
34 1.5443 0.00000
35 1.6546 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.9994 2.00000
3 -23.6305 2.00000
4 -23.3101 2.00000
5 -14.0791 2.00000
6 -13.3217 2.00000
7 -12.5382 2.00000
8 -11.5536 2.00000
9 -10.4598 2.00000
10 -9.8688 2.00000
11 -9.4365 2.00000
12 -9.1627 2.00000
13 -8.9926 2.00000
14 -8.7544 2.00000
15 -8.2509 2.00000
16 -8.0668 2.00000
17 -7.8520 2.00000
18 -7.6094 2.00000
19 -7.2495 2.00000
20 -6.8144 2.00000
21 -6.6997 2.00000
22 -6.4213 2.00002
23 -6.3864 2.00007
24 -6.0995 2.03460
25 -5.9134 1.97927
26 0.0109 0.00000
27 0.2731 0.00000
28 0.5898 0.00000
29 0.6537 0.00000
30 0.8051 0.00000
31 1.0483 0.00000
32 1.2307 0.00000
33 1.3712 0.00000
34 1.4812 0.00000
35 1.7160 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9991 2.00000
3 -23.6302 2.00000
4 -23.3097 2.00000
5 -14.0787 2.00000
6 -13.3214 2.00000
7 -12.5388 2.00000
8 -11.5532 2.00000
9 -10.4568 2.00000
10 -9.8697 2.00000
11 -9.4389 2.00000
12 -9.1627 2.00000
13 -8.9906 2.00000
14 -8.7510 2.00000
15 -8.2507 2.00000
16 -8.0705 2.00000
17 -7.8531 2.00000
18 -7.6108 2.00000
19 -7.2478 2.00000
20 -6.8161 2.00000
21 -6.6967 2.00000
22 -6.4212 2.00002
23 -6.3817 2.00008
24 -6.1005 2.03416
25 -5.9091 1.96805
26 0.0216 0.00000
27 0.3021 0.00000
28 0.5621 0.00000
29 0.7129 0.00000
30 0.9094 0.00000
31 1.0899 0.00000
32 1.2032 0.00000
33 1.3382 0.00000
34 1.3938 0.00000
35 1.6800 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
13.680 -16.762 -0.029 -0.015 0.003 0.036 0.018 -0.004
-16.762 20.567 0.037 0.019 -0.004 -0.046 -0.023 0.005
-0.029 0.037 -10.244 0.027 -0.050 12.653 -0.036 0.067
-0.015 0.019 0.027 -10.255 0.068 -0.036 12.668 -0.091
0.003 -0.004 -0.050 0.068 -10.329 0.067 -0.091 12.767
0.036 -0.046 12.653 -0.036 0.067 -15.547 0.048 -0.089
0.018 -0.023 -0.036 12.668 -0.091 0.048 -15.567 0.122
-0.004 0.005 0.067 -0.091 12.767 -0.089 0.122 -15.700
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.100 0.049 -0.011 0.040 0.020 -0.005
0.584 0.140 0.093 0.047 -0.011 0.018 0.009 -0.002
0.100 0.093 2.282 -0.054 0.101 0.284 -0.037 0.068
0.049 0.047 -0.054 2.311 -0.139 -0.037 0.300 -0.093
-0.011 -0.011 0.101 -0.139 2.456 0.068 -0.093 0.400
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.300 -0.093 -0.010 0.045 -0.026
-0.005 -0.002 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -89.73529 889.52365 60.98303 50.42353 -143.94511 -600.50125
Hartree 672.45409 1348.00468 811.80877 23.53685 -70.85247 -450.12446
E(xc) -204.27082 -203.64373 -204.27628 0.06146 -0.22650 -0.20532
Local -1166.72079 -2798.14359 -1454.00344 -73.17750 203.14614 1047.46234
n-local 15.76409 16.55929 17.20936 -0.25452 -0.33175 0.49562
augment 7.62284 6.90111 7.22776 0.07638 0.61110 -0.21512
Kinetic 754.39229 730.48379 750.64904 -0.70223 11.44878 3.03592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9605422 -2.7817441 -2.8687194 -0.0360370 -0.1498011 -0.0522713
in kB -4.7433136 -4.4568474 -4.5961972 -0.0577377 -0.2400079 -0.0837480
external PRESSURE = -4.5987861 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
-----------------------------------------------------------------------------------------------
-.367E+02 0.154E+03 0.538E+02 0.380E+02 -.166E+03 -.598E+02 -.145E+01 0.118E+02 0.601E+01 0.257E-04 -.238E-03 0.603E-04
-.136E+02 -.423E+02 0.128E+03 -.265E+01 0.391E+02 -.139E+03 0.163E+02 0.324E+01 0.106E+02 0.296E-03 0.281E-03 0.195E-03
0.473E+02 0.829E+02 -.157E+03 -.414E+02 -.903E+02 0.173E+03 -.597E+01 0.760E+01 -.166E+02 -.411E-03 0.307E-03 0.255E-03
-.116E+02 -.170E+03 -.156E+02 0.477E+02 0.180E+03 0.247E+02 -.361E+02 -.103E+02 -.912E+01 -.312E-03 0.447E-03 0.354E-03
0.959E+02 0.145E+03 0.554E+01 -.984E+02 -.148E+03 -.590E+01 0.242E+01 0.247E+01 0.341E+00 -.147E-04 -.836E-04 0.665E-05
-.155E+03 0.647E+02 0.318E+02 0.159E+03 -.656E+02 -.319E+02 -.404E+01 0.758E+00 0.147E+00 0.866E-04 -.468E-03 0.233E-03
0.972E+02 -.501E+02 -.135E+03 -.992E+02 0.520E+02 0.137E+03 0.195E+01 -.206E+01 -.184E+01 -.269E-03 0.306E-03 0.211E-03
-.513E+02 -.141E+03 0.455E+02 0.519E+02 0.145E+03 -.456E+02 -.699E+00 -.341E+01 0.103E+00 -.421E-04 0.585E-03 -.209E-05
0.355E+01 0.455E+02 -.205E+02 -.320E+01 -.483E+02 0.219E+02 -.340E+00 0.281E+01 -.145E+01 -.510E-04 -.947E-04 0.273E-04
0.437E+02 0.157E+02 0.274E+02 -.461E+02 -.157E+02 -.292E+02 0.244E+01 -.291E-01 0.191E+01 -.604E-04 -.852E-06 0.858E-05
-.297E+02 0.289E+02 0.354E+02 0.310E+02 -.307E+02 -.379E+02 -.126E+01 0.176E+01 0.238E+01 0.268E-04 -.426E-04 0.112E-04
-.448E+02 0.137E+01 -.270E+02 0.470E+02 -.827E+00 0.294E+02 -.213E+01 -.510E+00 -.228E+01 0.547E-04 -.399E-05 0.390E-04
0.492E+02 -.721E+01 -.130E+02 -.522E+02 0.732E+01 0.130E+02 0.309E+01 -.149E+00 -.119E-01 -.533E-05 0.423E-04 0.328E-04
-.691E+01 -.143E+02 -.471E+02 0.817E+01 0.150E+02 0.499E+02 -.128E+01 -.701E+00 -.287E+01 -.531E-04 0.528E-04 0.147E-04
0.242E+02 -.302E+02 0.202E+02 -.270E+02 0.317E+02 -.210E+02 0.267E+01 -.143E+01 0.770E+00 -.374E-04 0.644E-04 0.886E-05
-.292E+02 -.185E+02 0.301E+02 0.313E+02 0.191E+02 -.323E+02 -.209E+01 -.559E+00 0.223E+01 -.466E-05 0.460E-04 -.351E-04
-.237E+02 -.279E+02 -.240E+02 0.248E+02 0.290E+02 0.268E+02 -.101E+01 -.111E+01 -.275E+01 -.374E-04 0.511E-04 0.180E-04
0.641E+02 -.453E+02 0.673E+02 -.691E+02 0.479E+02 -.736E+02 0.493E+01 -.256E+01 0.621E+01 -.576E-04 0.495E-04 0.440E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.766E+01 0.619E+01 0.000E+00 0.711E-14 0.426E-13 -.226E+02 0.764E+01 -.616E+01 -.866E-03 0.130E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57681 2.65696 4.91120 -0.086827 -0.042529 0.057810
5.31890 4.94478 3.69821 0.008926 0.026420 -0.035481
3.05886 3.50494 6.99981 -0.046248 0.116559 -0.023576
3.18353 6.14434 6.27806 0.015726 0.054335 -0.026954
3.24361 2.37685 5.82097 -0.060263 -0.043416 -0.021184
5.82693 3.51225 4.30217 0.045238 -0.071118 0.023143
2.58323 5.04350 7.35784 -0.041605 -0.158860 0.119214
5.63208 6.56298 3.62179 -0.064175 0.005719 -0.003222
3.40123 1.05715 6.49505 0.001049 0.075958 -0.058323
2.06099 2.39690 4.90383 0.057560 0.000253 0.073145
6.40893 2.70425 3.20729 0.033675 -0.052288 -0.111760
6.82698 3.75873 5.37273 0.061388 0.030723 0.108558
1.08741 5.11646 7.35206 0.083124 -0.037509 0.005253
3.17295 5.36770 8.68167 -0.020406 0.000711 -0.044516
4.36058 7.24117 3.26322 -0.094421 0.076762 -0.018205
6.64004 6.82835 2.55544 0.040686 0.005941 -0.014502
6.12848 7.08561 4.92507 0.050496 -0.015189 0.028082
2.58933 6.42227 5.56418 0.016077 0.027530 -0.057483
-----------------------------------------------------------------------------------
total drift: 0.010238 -0.016804 0.025729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4080248916 eV
energy without entropy= -90.4279711480 energy(sigma->0) = -90.41467364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.246 2.945 0.011 4.201
5 0.669 0.954 0.308 1.931
6 0.670 0.966 0.316 1.953
7 0.674 0.959 0.297 1.930
8 0.688 0.981 0.203 1.872
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 161.365
User time (sec): 160.473
System time (sec): 0.892
Elapsed time (sec): 161.518
Maximum memory used (kb): 891000.
Average memory used (kb): N/A
Minor page faults: 180405
Major page faults: 0
Voluntary context switches: 2829