./iterations/neb0_image04_iter142_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 03:06:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.244 0.487- 5 1.64 6 1.65
2 0.530 0.495 0.412- 6 1.63 8 1.65
3 0.309 0.352 0.681- 7 1.64 5 1.65
4 0.321 0.597 0.573- 18 0.96 7 1.66
5 0.327 0.228 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.345 0.441- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.268 0.509 0.704- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.544 0.659 0.402- 16 1.47 15 1.48 17 1.49 2 1.65
9 0.333 0.103 0.654- 5 1.49
10 0.211 0.225 0.479- 5 1.49
11 0.645 0.283 0.319- 6 1.49
12 0.689 0.353 0.550- 6 1.50
13 0.120 0.525 0.716- 7 1.49
14 0.342 0.556 0.824- 7 1.49
15 0.416 0.734 0.405- 8 1.48
16 0.600 0.688 0.268- 8 1.47
17 0.635 0.708 0.509- 8 1.49
18 0.269 0.668 0.535- 4 0.96
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)
0.464756980 0.244213520 0.486859060
0.529998430 0.495324880 0.411544110
0.309097040 0.352155410 0.680694250
0.320766620 0.596838240 0.573176940
0.326760250 0.227981640 0.573695380
0.586387180 0.345176830 0.441306310
0.267724640 0.509023320 0.703593690
0.543820880 0.659097170 0.401558580
0.333383340 0.102821020 0.653967550
0.211413720 0.224989810 0.478746220
0.645477920 0.283173290 0.319440370
0.689349020 0.352800380 0.549731480
0.119831670 0.524960270 0.715544130
0.341707490 0.555664970 0.823811090
0.415831100 0.734005720 0.404556800
0.600060050 0.688089140 0.268464410
0.634953440 0.707788870 0.509043740
0.268766290 0.668413420 0.535323930
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)
0.46475698 0.24421352 0.48685906
0.52999843 0.49532488 0.41154411
0.30909704 0.35215541 0.68069425
0.32076662 0.59683824 0.57317694
0.32676025 0.22798164 0.57369538
0.58638718 0.34517683 0.44130631
0.26772464 0.50902332 0.70359369
0.54382088 0.65909717 0.40155858
0.33338334 0.10282102 0.65396755
0.21141372 0.22498981 0.47874622
0.64547792 0.28317329 0.31944037
0.68934902 0.35280038 0.54973148
0.11983167 0.52496027 0.71554413
0.34170749 0.55566497 0.82381109
0.41583110 0.73400572 0.40455680
0.60006005 0.68808914 0.26846441
0.63495344 0.70778887 0.50904374
0.26876629 0.66841342 0.53532393
position of ions in cartesian coordinates (Angst):
4.64756980 2.44213520 4.86859060
5.29998430 4.95324880 4.11544110
3.09097040 3.52155410 6.80694250
3.20766620 5.96838240 5.73176940
3.26760250 2.27981640 5.73695380
5.86387180 3.45176830 4.41306310
2.67724640 5.09023320 7.03593690
5.43820880 6.59097170 4.01558580
3.33383340 1.02821020 6.53967550
2.11413720 2.24989810 4.78746220
6.45477920 2.83173290 3.19440370
6.89349020 3.52800380 5.49731480
1.19831670 5.24960270 7.15544130
3.41707490 5.55664970 8.23811090
4.15831100 7.34005720 4.04556800
6.00060050 6.88089140 2.68464410
6.34953440 7.07788870 5.09043740
2.68766290 6.68413420 5.35323930
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (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) : 0.3687634E+03 (-0.1431634E+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 = 1000.37942032
-Hartree energ DENC = -2793.42487824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01530869
eigenvalues EBANDS = -270.96538472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.76343206 eV
energy without entropy = 368.77874074 energy(sigma->0) = 368.76853495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3650461E+03 (-0.3518841E+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 = 1000.37942032
-Hartree energ DENC = -2793.42487824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00152575
eigenvalues EBANDS = -636.02832193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71732928 eV
energy without entropy = 3.71580353 energy(sigma->0) = 3.71682069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9936797E+02 (-0.9905096E+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 = 1000.37942032
-Hartree energ DENC = -2793.42487824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02201549
eigenvalues EBANDS = -735.41678148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65064053 eV
energy without entropy = -95.67265603 energy(sigma->0) = -95.65797903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4424593E+01 (-0.4412156E+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 = 1000.37942032
-Hartree energ DENC = -2793.42487824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02676419
eigenvalues EBANDS = -739.84612348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07523384 eV
energy without entropy = -100.10199803 energy(sigma->0) = -100.08415523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8504617E-01 (-0.8500772E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6792018 magnetization
Broyden mixing:
rms(total) = 0.22269E+01 rms(broyden)= 0.22259E+01
rms(prec ) = 0.27387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2793.42487824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02629470
eigenvalues EBANDS = -739.93070016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16028001 eV
energy without entropy = -100.18657471 energy(sigma->0) = -100.16904491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632394E+01 (-0.3056411E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1194553 magnetization
Broyden mixing:
rms(total) = 0.11615E+01 rms(broyden)= 0.11611E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2896.93142930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76773341
PAW double counting = 3107.64064178 -3046.06352438
entropy T*S EENTRO = 0.02805593
eigenvalues EBANDS = -632.98393525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52788629 eV
energy without entropy = -91.55594222 energy(sigma->0) = -91.53723827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8543902E+00 (-0.1804574E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0323816 magnetization
Broyden mixing:
rms(total) = 0.48234E+00 rms(broyden)= 0.48227E+00
rms(prec ) = 0.59160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1357 1.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2924.19755465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88500630
PAW double counting = 4730.00804580 -4668.55509784
entropy T*S EENTRO = 0.02678127
eigenvalues EBANDS = -606.85524850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67349611 eV
energy without entropy = -90.70027738 energy(sigma->0) = -90.68242320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4029303E+00 (-0.5639175E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0546583 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.1772 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2940.11511674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15101680
PAW double counting = 5460.99156418 -5399.54692174
entropy T*S EENTRO = 0.02768711
eigenvalues EBANDS = -591.79336691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27056579 eV
energy without entropy = -90.29825289 energy(sigma->0) = -90.27979482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9420149E-01 (-0.1324336E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0581670 magnetization
Broyden mixing:
rms(total) = 0.43660E-01 rms(broyden)= 0.43637E-01
rms(prec ) = 0.91250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.3686 1.1163 1.1163 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2956.42297764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15531113
PAW double counting = 5748.34013042 -5686.94952425
entropy T*S EENTRO = 0.02764850
eigenvalues EBANDS = -576.34152396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17636429 eV
energy without entropy = -90.20401279 energy(sigma->0) = -90.18558046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9110754E-02 (-0.4679700E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0472899 magnetization
Broyden mixing:
rms(total) = 0.33470E-01 rms(broyden)= 0.33456E-01
rms(prec ) = 0.59230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
2.3432 2.3432 0.9498 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2965.52785533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53107527
PAW double counting = 5787.67549631 -5726.29930336
entropy T*S EENTRO = 0.02748676
eigenvalues EBANDS = -567.58872470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16725354 eV
energy without entropy = -90.19474029 energy(sigma->0) = -90.17641579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5135135E-02 (-0.1041870E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0530730 magnetization
Broyden mixing:
rms(total) = 0.15034E-01 rms(broyden)= 0.15018E-01
rms(prec ) = 0.34474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.4536 2.4536 1.1467 1.1467 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2967.15174346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46693674
PAW double counting = 5717.72168891 -5656.29984009
entropy T*S EENTRO = 0.02706999
eigenvalues EBANDS = -565.95107228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17238867 eV
energy without entropy = -90.19945866 energy(sigma->0) = -90.18141200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1524501E-02 (-0.2926922E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0529620 magnetization
Broyden mixing:
rms(total) = 0.11667E-01 rms(broyden)= 0.11662E-01
rms(prec ) = 0.24478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.7648 2.5099 0.9278 1.1224 1.1224 1.0341 1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2969.50199999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54920815
PAW double counting = 5727.51158515 -5666.08816954
entropy T*S EENTRO = 0.02747020
eigenvalues EBANDS = -563.68657866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17391317 eV
energy without entropy = -90.20138337 energy(sigma->0) = -90.18306991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3062112E-02 (-0.1504597E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0516011 magnetization
Broyden mixing:
rms(total) = 0.71148E-02 rms(broyden)= 0.71120E-02
rms(prec ) = 0.15768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
3.5121 2.3554 2.3554 1.1189 1.1189 0.9479 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2971.07196834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57890333
PAW double counting = 5723.93815649 -5662.51066619
entropy T*S EENTRO = 0.02745219
eigenvalues EBANDS = -562.15342428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17697529 eV
energy without entropy = -90.20442748 energy(sigma->0) = -90.18612602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4502059E-02 (-0.1091291E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0506458 magnetization
Broyden mixing:
rms(total) = 0.41257E-02 rms(broyden)= 0.41243E-02
rms(prec ) = 0.79368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
4.5641 2.4831 2.4831 1.1744 1.1744 1.0209 0.8508 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.64702658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60503484
PAW double counting = 5726.61165579 -5665.18051349
entropy T*S EENTRO = 0.02741942
eigenvalues EBANDS = -560.61261884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18147735 eV
energy without entropy = -90.20889676 energy(sigma->0) = -90.19061715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2199043E-02 (-0.1987328E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0504850 magnetization
Broyden mixing:
rms(total) = 0.29440E-02 rms(broyden)= 0.29433E-02
rms(prec ) = 0.53094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
5.5717 2.6452 2.4362 1.7432 1.1058 1.1058 0.9508 1.0254 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2973.00316143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60559406
PAW double counting = 5724.42582490 -5662.99580372
entropy T*S EENTRO = 0.02746659
eigenvalues EBANDS = -560.25816829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18367639 eV
energy without entropy = -90.21114297 energy(sigma->0) = -90.19283192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.2060407E-02 (-0.4533331E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0515265 magnetization
Broyden mixing:
rms(total) = 0.28278E-02 rms(broyden)= 0.28259E-02
rms(prec ) = 0.40095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
5.9396 2.8028 2.2051 1.8277 1.1381 1.1381 1.0182 1.0182 0.9565 0.9202
0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.90057321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58834082
PAW double counting = 5719.61578759 -5658.18457629
entropy T*S EENTRO = 0.02742381
eigenvalues EBANDS = -560.34671102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18573679 eV
energy without entropy = -90.21316060 energy(sigma->0) = -90.19487806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4117440E-03 (-0.6629632E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0513112 magnetization
Broyden mixing:
rms(total) = 0.13833E-02 rms(broyden)= 0.13828E-02
rms(prec ) = 0.22100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8415
6.3408 2.9264 2.2631 2.2631 1.1167 1.1167 1.2033 1.2033 0.9988 0.8734
0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.89671630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58745787
PAW double counting = 5721.10167473 -5659.67082284
entropy T*S EENTRO = 0.02741271
eigenvalues EBANDS = -560.34972622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18614854 eV
energy without entropy = -90.21356125 energy(sigma->0) = -90.19528611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5008530E-03 (-0.9913347E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0511190 magnetization
Broyden mixing:
rms(total) = 0.10715E-02 rms(broyden)= 0.10701E-02
rms(prec ) = 0.15480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
6.8751 3.5379 2.5575 2.1606 1.0735 1.0735 1.3663 1.0985 1.0985 0.9270
0.9270 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.90325097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58688333
PAW double counting = 5722.55366835 -5661.12294710
entropy T*S EENTRO = 0.02742853
eigenvalues EBANDS = -560.34300306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18664939 eV
energy without entropy = -90.21407793 energy(sigma->0) = -90.19579224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.1560908E-03 (-0.1542988E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0510631 magnetization
Broyden mixing:
rms(total) = 0.42117E-03 rms(broyden)= 0.42103E-03
rms(prec ) = 0.65800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
7.2902 4.0771 2.5249 2.3739 1.8760 1.1281 1.1281 1.1477 1.1477 0.9378
0.9378 1.0696 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.94713150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58920598
PAW double counting = 5723.92905941 -5662.49868911
entropy T*S EENTRO = 0.02743072
eigenvalues EBANDS = -560.30125250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18680548 eV
energy without entropy = -90.21423621 energy(sigma->0) = -90.19594906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1292578E-03 (-0.3223166E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0510240 magnetization
Broyden mixing:
rms(total) = 0.64054E-03 rms(broyden)= 0.63990E-03
rms(prec ) = 0.83385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9363
7.4474 4.3793 2.5335 2.5335 1.7642 1.0595 1.0595 1.4659 0.9529 0.9529
1.0819 1.0819 0.8893 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.93875457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58898686
PAW double counting = 5723.58738472 -5662.15685438
entropy T*S EENTRO = 0.02743136
eigenvalues EBANDS = -560.30970024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18693474 eV
energy without entropy = -90.21436610 energy(sigma->0) = -90.19607853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2585700E-04 (-0.4161989E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0510506 magnetization
Broyden mixing:
rms(total) = 0.18501E-03 rms(broyden)= 0.18482E-03
rms(prec ) = 0.25095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.6218 4.5215 2.6398 2.1561 2.1561 1.1049 1.1049 1.2917 1.2917 1.1059
1.1059 0.9281 0.9281 0.9820 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.92685940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58843685
PAW double counting = 5723.49948887 -5662.06890318
entropy T*S EENTRO = 0.02743190
eigenvalues EBANDS = -560.32112715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18696060 eV
energy without entropy = -90.21439250 energy(sigma->0) = -90.19610456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1584208E-04 (-0.5637711E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0510409 magnetization
Broyden mixing:
rms(total) = 0.26086E-03 rms(broyden)= 0.26061E-03
rms(prec ) = 0.33286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.7980 4.8162 2.8764 2.5697 1.9373 1.0537 1.0537 1.3582 1.3582 1.1012
1.1012 0.9351 0.9351 1.0420 1.0420 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.93028608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58868347
PAW double counting = 5723.47605968 -5662.04556106
entropy T*S EENTRO = 0.02743291
eigenvalues EBANDS = -560.31787688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18697644 eV
energy without entropy = -90.21440935 energy(sigma->0) = -90.19612074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8661093E-05 (-0.1326478E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0510409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.37942032
-Hartree energ DENC = -2972.92689370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58852496
PAW double counting = 5723.27845089 -5661.84792152
entropy T*S EENTRO = 0.02743136
eigenvalues EBANDS = -560.32114860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18698510 eV
energy without entropy = -90.21441646 energy(sigma->0) = -90.19612889
--------------------------------------------------------------------------------------------------------
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 -79.6936 2 -79.6045 3 -79.5923 4 -79.5634 5 -93.1161
6 -93.1049 7 -92.9220 8 -92.6131 9 -39.6744 10 -39.6241
11 -39.6332 12 -39.6145 13 -39.5083 14 -39.3881 15 -39.6555
16 -39.4595 17 -39.6193 18 -44.0583
E-fermi : -5.7242 XC(G=0): -2.6342 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9425 2.00000
3 -23.6239 2.00000
4 -23.2913 2.00000
5 -14.0845 2.00000
6 -13.3567 2.00000
7 -12.6406 2.00000
8 -11.4851 2.00000
9 -10.4682 2.00000
10 -9.9060 2.00000
11 -9.3856 2.00000
12 -9.2359 2.00000
13 -8.8907 2.00000
14 -8.8365 2.00000
15 -8.3368 2.00000
16 -8.1044 2.00000
17 -7.8758 2.00000
18 -7.2924 2.00000
19 -7.1831 2.00000
20 -6.9105 2.00000
21 -6.7212 2.00000
22 -6.3686 2.00005
23 -6.1775 2.00616
24 -5.9455 2.06585
25 -5.8655 1.92403
26 -0.0323 0.00000
27 0.2276 0.00000
28 0.5158 0.00000
29 0.6227 0.00000
30 0.9374 0.00000
31 1.2038 0.00000
32 1.3738 0.00000
33 1.5367 0.00000
34 1.6022 0.00000
35 1.7514 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -23.9429 2.00000
3 -23.6245 2.00000
4 -23.2916 2.00000
5 -14.0848 2.00000
6 -13.3569 2.00000
7 -12.6411 2.00000
8 -11.4858 2.00000
9 -10.4672 2.00000
10 -9.9068 2.00000
11 -9.3884 2.00000
12 -9.2358 2.00000
13 -8.8904 2.00000
14 -8.8357 2.00000
15 -8.3375 2.00000
16 -8.1053 2.00000
17 -7.8766 2.00000
18 -7.2928 2.00000
19 -7.1837 2.00000
20 -6.9129 2.00000
21 -6.7217 2.00000
22 -6.3699 2.00005
23 -6.1790 2.00599
24 -5.9416 2.06393
25 -5.8707 1.94128
26 0.1473 0.00000
27 0.2850 0.00000
28 0.4962 0.00000
29 0.6087 0.00000
30 0.8047 0.00000
31 1.0131 0.00000
32 1.3116 0.00000
33 1.4070 0.00000
34 1.6166 0.00000
35 1.7016 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9429 2.00000
3 -23.6244 2.00000
4 -23.2919 2.00000
5 -14.0841 2.00000
6 -13.3569 2.00000
7 -12.6429 2.00000
8 -11.4859 2.00000
9 -10.4631 2.00000
10 -9.9088 2.00000
11 -9.3882 2.00000
12 -9.2408 2.00000
13 -8.8902 2.00000
14 -8.8316 2.00000
15 -8.3384 2.00000
16 -8.1072 2.00000
17 -7.8789 2.00000
18 -7.2911 2.00000
19 -7.1836 2.00000
20 -6.9110 2.00000
21 -6.7207 2.00000
22 -6.3632 2.00006
23 -6.1836 2.00547
24 -5.9471 2.06657
25 -5.8629 1.91503
26 0.0226 0.00000
27 0.2840 0.00000
28 0.4511 0.00000
29 0.6857 0.00000
30 0.9858 0.00000
31 1.0532 0.00000
32 1.1735 0.00000
33 1.5744 0.00000
34 1.6274 0.00000
35 1.7209 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2189 2.00000
2 -23.9429 2.00000
3 -23.6244 2.00000
4 -23.2917 2.00000
5 -14.0847 2.00000
6 -13.3569 2.00000
7 -12.6411 2.00000
8 -11.4858 2.00000
9 -10.4682 2.00000
10 -9.9066 2.00000
11 -9.3861 2.00000
12 -9.2365 2.00000
13 -8.8913 2.00000
14 -8.8366 2.00000
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16 -8.1064 2.00000
17 -7.8763 2.00000
18 -7.2928 2.00000
19 -7.1840 2.00000
20 -6.9116 2.00000
21 -6.7214 2.00000
22 -6.3685 2.00005
23 -6.1784 2.00606
24 -5.9461 2.06616
25 -5.8671 1.92972
26 0.0422 0.00000
27 0.2400 0.00000
28 0.5210 0.00000
29 0.6702 0.00000
30 0.7634 0.00000
31 1.2430 0.00000
32 1.3262 0.00000
33 1.4625 0.00000
34 1.5806 0.00000
35 1.7322 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -23.9430 2.00000
3 -23.6244 2.00000
4 -23.2917 2.00000
5 -14.0841 2.00000
6 -13.3569 2.00000
7 -12.6428 2.00000
8 -11.4860 2.00000
9 -10.4617 2.00000
10 -9.9092 2.00000
11 -9.3905 2.00000
12 -9.2401 2.00000
13 -8.8895 2.00000
14 -8.8304 2.00000
15 -8.3384 2.00000
16 -8.1074 2.00000
17 -7.8790 2.00000
18 -7.2908 2.00000
19 -7.1835 2.00000
20 -6.9128 2.00000
21 -6.7205 2.00000
22 -6.3639 2.00006
23 -6.1842 2.00540
24 -5.9428 2.06452
25 -5.8670 1.92940
26 0.1932 0.00000
27 0.3100 0.00000
28 0.5550 0.00000
29 0.5871 0.00000
30 0.8068 0.00000
31 1.0925 0.00000
32 1.1928 0.00000
33 1.3776 0.00000
34 1.4677 0.00000
35 1.6876 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9429 2.00000
3 -23.6244 2.00000
4 -23.2918 2.00000
5 -14.0841 2.00000
6 -13.3569 2.00000
7 -12.6429 2.00000
8 -11.4858 2.00000
9 -10.4627 2.00000
10 -9.9089 2.00000
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12 -9.2409 2.00000
13 -8.8904 2.00000
14 -8.8313 2.00000
15 -8.3373 2.00000
16 -8.1086 2.00000
17 -7.8789 2.00000
18 -7.2910 2.00000
19 -7.1836 2.00000
20 -6.9113 2.00000
21 -6.7202 2.00000
22 -6.3623 2.00006
23 -6.1839 2.00543
24 -5.9470 2.06654
25 -5.8638 1.91815
26 0.0509 0.00000
27 0.2804 0.00000
28 0.5511 0.00000
29 0.6880 0.00000
30 0.9092 0.00000
31 1.0415 0.00000
32 1.3115 0.00000
33 1.4662 0.00000
34 1.5307 0.00000
35 1.5555 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9430 2.00000
3 -23.6244 2.00000
4 -23.2917 2.00000
5 -14.0848 2.00000
6 -13.3570 2.00000
7 -12.6411 2.00000
8 -11.4860 2.00000
9 -10.4668 2.00000
10 -9.9069 2.00000
11 -9.3882 2.00000
12 -9.2359 2.00000
13 -8.8907 2.00000
14 -8.8356 2.00000
15 -8.3366 2.00000
16 -8.1066 2.00000
17 -7.8764 2.00000
18 -7.2925 2.00000
19 -7.1840 2.00000
20 -6.9132 2.00000
21 -6.7212 2.00000
22 -6.3688 2.00005
23 -6.1788 2.00602
24 -5.9419 2.06408
25 -5.8714 1.94358
26 0.1474 0.00000
27 0.3299 0.00000
28 0.5438 0.00000
29 0.6828 0.00000
30 0.8095 0.00000
31 1.0201 0.00000
32 1.2622 0.00000
33 1.4006 0.00000
34 1.5310 0.00000
35 1.6033 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9424 2.00000
3 -23.6240 2.00000
4 -23.2914 2.00000
5 -14.0839 2.00000
6 -13.3566 2.00000
7 -12.6427 2.00000
8 -11.4856 2.00000
9 -10.4611 2.00000
10 -9.9089 2.00000
11 -9.3902 2.00000
12 -9.2400 2.00000
13 -8.8893 2.00000
14 -8.8299 2.00000
15 -8.3371 2.00000
16 -8.1084 2.00000
17 -7.8785 2.00000
18 -7.2898 2.00000
19 -7.1829 2.00000
20 -6.9125 2.00000
21 -6.7196 2.00000
22 -6.3624 2.00006
23 -6.1838 2.00544
24 -5.9425 2.06439
25 -5.8673 1.93034
26 0.1895 0.00000
27 0.3177 0.00000
28 0.5824 0.00000
29 0.6323 0.00000
30 0.8917 0.00000
31 1.1395 0.00000
32 1.2399 0.00000
33 1.3583 0.00000
34 1.4309 0.00000
35 1.6378 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.040 -0.021 0.009 0.050 0.026 -0.011
-16.763 20.569 0.051 0.026 -0.011 -0.064 -0.033 0.014
-0.040 0.051 -10.259 0.020 -0.050 12.673 -0.027 0.066
-0.021 0.026 0.020 -10.253 0.059 -0.027 12.666 -0.079
0.009 -0.011 -0.050 0.059 -10.337 0.066 -0.079 12.778
0.050 -0.064 12.673 -0.027 0.066 -15.576 0.037 -0.089
0.026 -0.033 -0.027 12.666 -0.079 0.037 -15.566 0.107
-0.011 0.014 0.066 -0.079 12.778 -0.089 0.107 -15.716
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.139 0.071 -0.032 0.056 0.029 -0.013
0.574 0.140 0.130 0.067 -0.028 0.025 0.013 -0.006
0.139 0.130 2.286 -0.040 0.096 0.293 -0.028 0.068
0.071 0.067 -0.040 2.285 -0.122 -0.028 0.286 -0.082
-0.032 -0.028 0.096 -0.122 2.446 0.067 -0.083 0.399
0.056 0.025 0.293 -0.028 0.067 0.042 -0.008 0.019
0.029 0.013 -0.028 0.286 -0.083 -0.008 0.042 -0.023
-0.013 -0.006 0.068 -0.082 0.399 0.019 -0.023 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 45.06628 1149.95483 -194.64382 -26.04300 -141.02739 -662.38844
Hartree 802.09014 1542.79217 628.04518 -10.97329 -77.78030 -484.60192
E(xc) -204.41767 -203.55470 -204.55630 -0.06150 -0.24428 -0.39691
Local -1433.56984 -3238.60542 -1026.29270 28.76667 207.47086 1137.74213
n-local 15.52196 16.40406 16.00808 -0.95086 -0.03520 1.05486
augment 7.81897 6.18572 7.99513 0.66557 0.61736 0.13771
Kinetic 757.64906 715.95978 764.03183 8.63321 10.52468 7.18006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3080433 -3.3304947 -1.8795457 0.0368003 -0.4742697 -1.2725186
in kB -3.6978946 -5.3360432 -3.0113655 0.0589607 -0.7598642 -2.0388005
external PRESSURE = -4.0151011 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
-----------------------------------------------------------------------------------------------
-.493E+02 0.182E+03 0.683E+02 0.529E+02 -.198E+03 -.768E+02 -.358E+01 0.164E+02 0.850E+01 -.993E-04 0.548E-04 0.189E-03
-.543E+02 -.450E+02 0.114E+03 0.403E+02 0.430E+02 -.118E+03 0.140E+02 0.178E+01 0.370E+01 -.529E-03 0.167E-03 -.305E-03
0.628E+02 0.801E+02 -.172E+03 -.575E+02 -.872E+02 0.189E+03 -.527E+01 0.688E+01 -.165E+02 -.175E-03 -.340E-04 0.507E-03
0.431E+02 -.134E+03 0.115E+02 -.110E+02 0.121E+03 -.203E+02 -.320E+02 0.130E+02 0.920E+01 0.495E-04 0.174E-03 0.165E-03
0.103E+03 0.149E+03 -.182E+01 -.106E+03 -.152E+03 0.150E+01 0.223E+01 0.250E+01 0.502E+00 -.112E-02 0.203E-03 0.101E-02
-.165E+03 0.633E+02 0.436E+02 0.169E+03 -.642E+02 -.439E+02 -.387E+01 0.709E+00 0.339E+00 0.534E-03 0.155E-02 -.557E-03
0.984E+02 -.681E+02 -.147E+03 -.100E+03 0.705E+02 0.149E+03 0.155E+01 -.215E+01 -.214E+01 0.365E-04 -.355E-03 0.179E-04
-.549E+02 -.148E+03 0.508E+02 0.567E+02 0.152E+03 -.527E+02 -.173E+01 -.431E+01 0.195E+01 -.153E-03 -.747E-03 -.102E-04
0.661E+01 0.438E+02 -.251E+02 -.642E+01 -.465E+02 0.268E+02 -.135E+00 0.266E+01 -.173E+01 -.801E-04 -.856E-04 0.698E-04
0.436E+02 0.175E+02 0.283E+02 -.459E+02 -.175E+02 -.302E+02 0.241E+01 0.638E-01 0.199E+01 -.123E-03 -.152E-04 0.108E-04
-.304E+02 0.228E+02 0.399E+02 0.317E+02 -.241E+02 -.425E+02 -.125E+01 0.135E+01 0.258E+01 0.109E-03 -.241E-04 -.104E-03
-.457E+02 0.579E+01 -.269E+02 0.477E+02 -.565E+01 0.291E+02 -.214E+01 -.155E+00 -.224E+01 0.125E-03 0.419E-04 0.284E-04
0.489E+02 -.103E+02 -.171E+02 -.520E+02 0.106E+02 0.174E+02 0.310E+01 -.333E+00 -.248E+00 -.206E-04 -.174E-04 0.210E-04
-.113E+02 -.199E+02 -.477E+02 0.128E+02 0.208E+02 0.503E+02 -.161E+01 -.101E+01 -.256E+01 -.135E-04 0.662E-05 0.668E-05
0.195E+02 -.373E+02 0.179E+02 -.222E+02 0.389E+02 -.180E+02 0.264E+01 -.160E+01 -.430E-01 -.205E-04 0.496E-04 0.127E-04
-.198E+02 -.205E+02 0.393E+02 0.213E+02 0.212E+02 -.425E+02 -.117E+01 -.625E+00 0.289E+01 0.615E-05 0.229E-04 -.291E-04
-.330E+02 -.270E+02 -.210E+02 0.349E+02 0.280E+02 0.233E+02 -.190E+01 -.101E+01 -.224E+01 -.182E-04 0.265E-04 0.126E-05
0.622E+02 -.827E+02 0.371E+02 -.669E+02 0.892E+02 -.407E+02 0.442E+01 -.640E+01 0.354E+01 0.136E-04 0.315E-04 0.265E-04
-----------------------------------------------------------------------------------------------
0.243E+02 -.278E+02 -.742E+01 0.000E+00 0.426E-13 0.711E-13 -.242E+02 0.278E+02 0.743E+01 -.148E-02 0.105E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64757 2.44214 4.86859 0.103312 0.072825 0.006967
5.29998 4.95325 4.11544 0.007251 -0.170127 -0.160713
3.09097 3.52155 6.80694 -0.001834 -0.221359 -0.146064
3.20767 5.96838 5.73177 0.064493 -0.304837 0.354459
3.26760 2.27982 5.73695 -0.180415 0.197229 0.177555
5.86387 3.45177 4.41306 0.073443 -0.100016 0.065317
2.67725 5.09023 7.03594 -0.015451 0.273583 0.008531
5.43821 6.59097 4.01559 0.055174 -0.024198 0.025678
3.33383 1.02821 6.53968 0.058168 0.009774 -0.059827
2.11414 2.24990 4.78746 0.052530 0.008234 0.031094
6.45478 2.83173 3.19440 -0.031633 0.117943 -0.048901
6.89349 3.52800 5.49731 -0.093671 -0.007839 -0.004877
1.19832 5.24960 7.15544 0.018634 -0.061355 0.067407
3.41707 5.55665 8.23811 -0.092460 -0.081765 0.053572
4.15831 7.34006 4.04557 -0.029535 0.003371 -0.063728
6.00060 6.88089 2.68464 0.315667 0.089060 -0.296974
6.34953 7.07789 5.09044 -0.029246 0.048352 0.027220
2.68766 6.68413 5.35324 -0.274426 0.151126 -0.036717
-----------------------------------------------------------------------------------
total drift: 0.012136 -0.007240 0.006275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1869851008 eV
energy without entropy= -90.2144164567 energy(sigma->0) = -90.19612889
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.231 2.982 0.005 4.218
3 1.235 2.976 0.005 4.215
4 1.243 2.962 0.010 4.215
5 0.671 0.953 0.305 1.929
6 0.668 0.955 0.311 1.934
7 0.673 0.961 0.300 1.934
8 0.686 0.979 0.208 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.154 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.158
User time (sec): 160.286
System time (sec): 0.872
Elapsed time (sec): 161.282
Maximum memory used (kb): 886400.
Average memory used (kb): N/A
Minor page faults: 157456
Major page faults: 0
Voluntary context switches: 3777