iterations/neb0_image04_iter282_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 09:40:07
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 0.469 0.261 0.491- 5 1.64 6 1.64
2 0.565 0.506 0.435- 6 1.63 8 1.64
3 0.279 0.352 0.666- 5 1.64 7 1.64
4 0.210 0.576 0.551- 18 0.97 7 1.65
5 0.326 0.231 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.602 0.347 0.450- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.233 0.505 0.699- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.589 0.665 0.404- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.345 0.110 0.651- 5 1.49
10 0.224 0.212 0.460- 5 1.48
11 0.650 0.297 0.319- 6 1.49
12 0.704 0.330 0.557- 6 1.49
13 0.108 0.501 0.780- 7 1.49
14 0.342 0.574 0.773- 7 1.49
15 0.471 0.742 0.450- 8 1.49
16 0.607 0.684 0.257- 8 1.50
17 0.711 0.712 0.478- 8 1.50
18 0.176 0.666 0.543- 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)
0.468661840 0.261132760 0.491496540
0.565253880 0.506012660 0.435219910
0.279386430 0.351825900 0.666089840
0.210097880 0.576148470 0.551015230
0.325992390 0.230937210 0.566164820
0.601587610 0.347381260 0.449851590
0.232861380 0.505487400 0.698645220
0.589472340 0.665168370 0.404255660
0.344593570 0.109887130 0.650930830
0.223797480 0.211908770 0.460409910
0.650356280 0.296617830 0.318656180
0.703723280 0.330075170 0.557126530
0.107570460 0.500696020 0.779933120
0.342028450 0.574181290 0.773463660
0.470872560 0.742082400 0.450456780
0.606930990 0.684198190 0.256861240
0.711172380 0.712410510 0.477567030
0.175726720 0.666366380 0.542914250
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)
0.46866184 0.26113276 0.49149654
0.56525388 0.50601266 0.43521991
0.27938643 0.35182590 0.66608984
0.21009788 0.57614847 0.55101523
0.32599239 0.23093721 0.56616482
0.60158761 0.34738126 0.44985159
0.23286138 0.50548740 0.69864522
0.58947234 0.66516837 0.40425566
0.34459357 0.10988713 0.65093083
0.22379748 0.21190877 0.46040991
0.65035628 0.29661783 0.31865618
0.70372328 0.33007517 0.55712653
0.10757046 0.50069602 0.77993312
0.34202845 0.57418129 0.77346366
0.47087256 0.74208240 0.45045678
0.60693099 0.68419819 0.25686124
0.71117238 0.71241051 0.47756703
0.17572672 0.66636638 0.54291425
position of ions in cartesian coordinates (Angst):
4.68661840 2.61132760 4.91496540
5.65253880 5.06012660 4.35219910
2.79386430 3.51825900 6.66089840
2.10097880 5.76148470 5.51015230
3.25992390 2.30937210 5.66164820
6.01587610 3.47381260 4.49851590
2.32861380 5.05487400 6.98645220
5.89472340 6.65168370 4.04255660
3.44593570 1.09887130 6.50930830
2.23797480 2.11908770 4.60409910
6.50356280 2.96617830 3.18656180
7.03723280 3.30075170 5.57126530
1.07570460 5.00696020 7.79933120
3.42028450 5.74181290 7.73463660
4.70872560 7.42082400 4.50456780
6.06930990 6.84198190 2.56861240
7.11172380 7.12410510 4.77567030
1.75726720 6.66366380 5.42914250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658350E+03 (-0.1430681E+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 = 850.72238237
-Hartree energ DENC = -2644.41488315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77049870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00588845
eigenvalues EBANDS = -272.97368398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.83502038 eV
energy without entropy = 365.82913192 energy(sigma->0) = 365.83305756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3656488E+03 (-0.3546556E+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 = 850.72238237
-Hartree energ DENC = -2644.41488315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77049870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298972
eigenvalues EBANDS = -638.61958180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.18622382 eV
energy without entropy = 0.18323410 energy(sigma->0) = 0.18522724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9626769E+02 (-0.9597554E+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 = 850.72238237
-Hartree energ DENC = -2644.41488315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77049870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02403782
eigenvalues EBANDS = -734.90831622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08146250 eV
energy without entropy = -96.10550032 energy(sigma->0) = -96.08947511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4297933E+01 (-0.4289489E+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 = 850.72238237
-Hartree energ DENC = -2644.41488315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77049870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02843450
eigenvalues EBANDS = -739.21064637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37939597 eV
energy without entropy = -100.40783047 energy(sigma->0) = -100.38887413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8445143E-01 (-0.8442387E-01)
number of electron 50.0000081 magnetization
augmentation part 2.6915358 magnetization
Broyden mixing:
rms(total) = 0.22382E+01 rms(broyden)= 0.22371E+01
rms(prec ) = 0.27530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2644.41488315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77049870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832851
eigenvalues EBANDS = -739.29499181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46384740 eV
energy without entropy = -100.49217591 energy(sigma->0) = -100.47329023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8772258E+01 (-0.3156198E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1280968 magnetization
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2749.17281295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57130102
PAW double counting = 3119.05942777 -3057.50510546
entropy T*S EENTRO = 0.02620449
eigenvalues EBANDS = -631.02813740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69158897 eV
energy without entropy = -91.71779346 energy(sigma->0) = -91.70032380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8492144E+00 (-0.1834668E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0413968 magnetization
Broyden mixing:
rms(total) = 0.48580E+00 rms(broyden)= 0.48570E+00
rms(prec ) = 0.59695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
1.1240 1.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2775.96387543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68516551
PAW double counting = 4754.20894518 -4692.78321510
entropy T*S EENTRO = 0.02529858
eigenvalues EBANDS = -605.37222689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84237459 eV
energy without entropy = -90.86767317 energy(sigma->0) = -90.85080745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4121603E+00 (-0.5367844E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0606152 magnetization
Broyden mixing:
rms(total) = 0.17958E+00 rms(broyden)= 0.17955E+00
rms(prec ) = 0.24589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
2.1316 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2791.61487072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94979093
PAW double counting = 5467.03577559 -5405.61969223
entropy T*S EENTRO = 0.02455944
eigenvalues EBANDS = -590.56331090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43021433 eV
energy without entropy = -90.45477377 energy(sigma->0) = -90.43840081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9202579E-01 (-0.1682898E-01)
number of electron 50.0000069 magnetization
augmentation part 2.0697693 magnetization
Broyden mixing:
rms(total) = 0.56128E-01 rms(broyden)= 0.56057E-01
rms(prec ) = 0.10680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.2556 1.1334 1.1334 0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2806.41758433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90789704
PAW double counting = 5790.22838904 -5728.86273539
entropy T*S EENTRO = 0.02614811
eigenvalues EBANDS = -576.57783657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33818855 eV
energy without entropy = -90.36433665 energy(sigma->0) = -90.34690458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1309393E-01 (-0.3381157E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0613556 magnetization
Broyden mixing:
rms(total) = 0.34335E-01 rms(broyden)= 0.34322E-01
rms(prec ) = 0.70256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.1162 1.9359 1.0596 1.0596 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2812.70793119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20399741
PAW double counting = 5830.02751033 -5768.68189188
entropy T*S EENTRO = 0.02464638
eigenvalues EBANDS = -570.54895924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32509462 eV
energy without entropy = -90.34974100 energy(sigma->0) = -90.33331008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1707725E-02 (-0.1306042E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0562147 magnetization
Broyden mixing:
rms(total) = 0.21091E-01 rms(broyden)= 0.21084E-01
rms(prec ) = 0.44814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
2.3876 2.3876 1.1226 1.1226 0.7990 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2817.66321893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34477461
PAW double counting = 5800.85893335 -5739.49567205
entropy T*S EENTRO = 0.02451649
eigenvalues EBANDS = -565.75366937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32680235 eV
energy without entropy = -90.35131883 energy(sigma->0) = -90.33497451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3432088E-02 (-0.4493591E-03)
number of electron 50.0000069 magnetization
augmentation part 2.0597784 magnetization
Broyden mixing:
rms(total) = 0.11390E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.26503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
2.5179 2.5179 1.1674 1.1674 1.0139 0.7984 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2820.13057544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38139197
PAW double counting = 5761.04348140 -5699.65445701
entropy T*S EENTRO = 0.02480777
eigenvalues EBANDS = -563.35241670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33023443 eV
energy without entropy = -90.35504220 energy(sigma->0) = -90.33850369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2918462E-02 (-0.1159681E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0600972 magnetization
Broyden mixing:
rms(total) = 0.99597E-02 rms(broyden)= 0.99548E-02
rms(prec ) = 0.19722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
3.0700 2.4484 1.5070 1.1411 1.1411 1.0201 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2821.64432758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41156448
PAW double counting = 5754.02983830 -5692.63386549
entropy T*S EENTRO = 0.02453893
eigenvalues EBANDS = -561.87843510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33315290 eV
energy without entropy = -90.35769183 energy(sigma->0) = -90.34133254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.3570951E-02 (-0.1849217E-03)
number of electron 50.0000069 magnetization
augmentation part 2.0585552 magnetization
Broyden mixing:
rms(total) = 0.62923E-02 rms(broyden)= 0.62770E-02
rms(prec ) = 0.12124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
3.9336 2.4755 2.0593 1.1122 1.1122 0.9422 0.9422 0.7303 0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.34602932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44454625
PAW double counting = 5757.73919752 -5696.34215247
entropy T*S EENTRO = 0.02485841
eigenvalues EBANDS = -560.21467779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33672385 eV
energy without entropy = -90.36158226 energy(sigma->0) = -90.34500998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1899153E-02 (-0.3599864E-04)
number of electron 50.0000069 magnetization
augmentation part 2.0583936 magnetization
Broyden mixing:
rms(total) = 0.43871E-02 rms(broyden)= 0.43817E-02
rms(prec ) = 0.78116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
4.6338 2.4523 2.4523 1.0733 1.0733 1.1933 1.1933 0.9939 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.74859877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44069675
PAW double counting = 5756.87117579 -5695.47151149
entropy T*S EENTRO = 0.02463203
eigenvalues EBANDS = -559.81255087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33862300 eV
energy without entropy = -90.36325503 energy(sigma->0) = -90.34683368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.2496083E-02 (-0.7521773E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0588843 magnetization
Broyden mixing:
rms(total) = 0.33567E-02 rms(broyden)= 0.33533E-02
rms(prec ) = 0.53024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
5.6617 2.6867 2.1377 1.8228 1.1078 1.1078 1.0085 1.0085 0.9329 0.7228
0.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2824.04611695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43886690
PAW double counting = 5758.82514255 -5697.42629896
entropy T*S EENTRO = 0.02471630
eigenvalues EBANDS = -559.51496249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34111908 eV
energy without entropy = -90.36583538 energy(sigma->0) = -90.34935785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8468904E-03 (-0.1366356E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0589699 magnetization
Broyden mixing:
rms(total) = 0.23906E-02 rms(broyden)= 0.23875E-02
rms(prec ) = 0.36236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
6.0666 2.9208 2.3378 1.7910 1.0461 1.0461 1.1702 1.1702 1.0310 0.9172
0.7191 0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.95263632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42894564
PAW double counting = 5756.53932342 -5695.14004601
entropy T*S EENTRO = 0.02461728
eigenvalues EBANDS = -559.59970354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34196597 eV
energy without entropy = -90.36658326 energy(sigma->0) = -90.35017173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.6588752E-03 (-0.1830454E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0590183 magnetization
Broyden mixing:
rms(total) = 0.11752E-02 rms(broyden)= 0.11730E-02
rms(prec ) = 0.17934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
6.5670 3.0700 2.5200 1.7587 1.6235 1.0691 1.0691 1.1761 1.1761 0.9525
0.9525 0.7180 0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.99528258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42858676
PAW double counting = 5758.43364484 -5697.03441482
entropy T*S EENTRO = 0.02464943
eigenvalues EBANDS = -559.55734204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34262485 eV
energy without entropy = -90.36727427 energy(sigma->0) = -90.35084132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3833084E-03 (-0.5809234E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0588236 magnetization
Broyden mixing:
rms(total) = 0.51106E-03 rms(broyden)= 0.51036E-03
rms(prec ) = 0.76040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
7.0306 3.7282 2.5137 2.2549 1.5833 1.0253 1.0253 1.1221 1.1221 0.9902
0.9902 0.9340 0.7186 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2824.01666552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42974024
PAW double counting = 5758.27449091 -5696.87582677
entropy T*S EENTRO = 0.02464645
eigenvalues EBANDS = -559.53692703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34300816 eV
energy without entropy = -90.36765460 energy(sigma->0) = -90.35122364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8507127E-04 (-0.9561216E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0588578 magnetization
Broyden mixing:
rms(total) = 0.34898E-03 rms(broyden)= 0.34886E-03
rms(prec ) = 0.52114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
7.3479 4.0086 2.5607 2.1310 1.6645 1.6645 1.0496 1.0496 1.1547 1.1547
1.0308 1.0308 0.8981 0.7190 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2824.00051983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42868599
PAW double counting = 5758.06664109 -5696.66772042
entropy T*S EENTRO = 0.02465138
eigenvalues EBANDS = -559.55236499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34309323 eV
energy without entropy = -90.36774461 energy(sigma->0) = -90.35131035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.7101460E-04 (-0.1422509E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0589132 magnetization
Broyden mixing:
rms(total) = 0.48440E-03 rms(broyden)= 0.48411E-03
rms(prec ) = 0.64214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
7.5858 4.2801 2.6169 2.4515 1.5449 1.5449 1.0288 1.0288 1.0896 1.0896
1.1506 1.1506 0.9440 0.7176 0.7176 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.99583185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42870911
PAW double counting = 5758.28868403 -5696.88971641
entropy T*S EENTRO = 0.02465747
eigenvalues EBANDS = -559.55720016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34316424 eV
energy without entropy = -90.36782171 energy(sigma->0) = -90.35138340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1464011E-04 (-0.2410388E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0588908 magnetization
Broyden mixing:
rms(total) = 0.37700E-03 rms(broyden)= 0.37693E-03
rms(prec ) = 0.48474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
7.6958 4.3816 2.6795 2.4589 1.5683 1.5683 1.1685 1.1685 1.0144 1.0144
1.1922 1.1922 0.7185 0.7185 0.9717 0.9717 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.99352234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42866049
PAW double counting = 5758.01200090 -5696.61309518
entropy T*S EENTRO = 0.02465039
eigenvalues EBANDS = -559.55940670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34317888 eV
energy without entropy = -90.36782927 energy(sigma->0) = -90.35139568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5277423E-05 (-0.2536698E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0588908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.72238237
-Hartree energ DENC = -2823.99254325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42863427
PAW double counting = 5757.95684642 -5696.55792466
entropy T*S EENTRO = 0.02464844
eigenvalues EBANDS = -559.56037892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34318416 eV
energy without entropy = -90.36783259 energy(sigma->0) = -90.35140030
--------------------------------------------------------------------------------------------------------
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 -79.6343 2 -79.6372 3 -79.5732 4 -79.5242 5 -93.0465
6 -93.0817 7 -92.9246 8 -92.7106 9 -39.5745 10 -39.6028
11 -39.5935 12 -39.5750 13 -39.4684 14 -39.4276 15 -39.6622
16 -39.6230 17 -39.6441 18 -43.9436
E-fermi : -5.6692 XC(G=0): -2.6815 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1406 2.00000
2 -23.9279 2.00000
3 -23.5781 2.00000
4 -23.2722 2.00000
5 -14.1441 2.00000
6 -13.4704 2.00000
7 -12.5138 2.00000
8 -11.5020 2.00000
9 -10.4249 2.00000
10 -9.8162 2.00000
11 -9.4363 2.00000
12 -9.2482 2.00000
13 -8.8004 2.00000
14 -8.5186 2.00000
15 -8.5023 2.00000
16 -8.0468 2.00000
17 -7.8419 2.00000
18 -7.3634 2.00000
19 -7.1707 2.00000
20 -7.0298 2.00000
21 -6.7270 2.00000
22 -6.4148 2.00000
23 -6.1935 2.00132
24 -5.8645 2.04498
25 -5.8192 1.95231
26 -0.1021 0.00000
27 0.1319 0.00000
28 0.4725 0.00000
29 0.6501 0.00000
30 0.9915 0.00000
31 1.1966 0.00000
32 1.3926 0.00000
33 1.4813 0.00000
34 1.5921 0.00000
35 1.6777 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.9284 2.00000
3 -23.5786 2.00000
4 -23.2728 2.00000
5 -14.1442 2.00000
6 -13.4710 2.00000
7 -12.5139 2.00000
8 -11.5030 2.00000
9 -10.4234 2.00000
10 -9.8171 2.00000
11 -9.4356 2.00000
12 -9.2522 2.00000
13 -8.8005 2.00000
14 -8.5198 2.00000
15 -8.4992 2.00000
16 -8.0482 2.00000
17 -7.8429 2.00000
18 -7.3632 2.00000
19 -7.1708 2.00000
20 -7.0301 2.00000
21 -6.7305 2.00000
22 -6.4173 2.00000
23 -6.1934 2.00132
24 -5.8639 2.04433
25 -5.8231 1.96362
26 0.0986 0.00000
27 0.1958 0.00000
28 0.4249 0.00000
29 0.5860 0.00000
30 0.9519 0.00000
31 1.0439 0.00000
32 1.3756 0.00000
33 1.4492 0.00000
34 1.5460 0.00000
35 1.5857 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1411 2.00000
2 -23.9284 2.00000
3 -23.5785 2.00000
4 -23.2729 2.00000
5 -14.1438 2.00000
6 -13.4709 2.00000
7 -12.5153 2.00000
8 -11.5024 2.00000
9 -10.4204 2.00000
10 -9.8184 2.00000
11 -9.4427 2.00000
12 -9.2484 2.00000
13 -8.7989 2.00000
14 -8.5199 2.00000
15 -8.4976 2.00000
16 -8.0495 2.00000
17 -7.8447 2.00000
18 -7.3639 2.00000
19 -7.1726 2.00000
20 -7.0282 2.00000
21 -6.7281 2.00000
22 -6.4159 2.00000
23 -6.1963 2.00124
24 -5.8649 2.04544
25 -5.8164 1.94357
26 -0.0339 0.00000
27 0.2215 0.00000
28 0.5194 0.00000
29 0.6794 0.00000
30 0.8123 0.00000
31 1.0101 0.00000
32 1.2039 0.00000
33 1.5068 0.00000
34 1.6275 0.00000
35 1.7887 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1412 2.00000
2 -23.9284 2.00000
3 -23.5787 2.00000
4 -23.2727 2.00000
5 -14.1443 2.00000
6 -13.4707 2.00000
7 -12.5141 2.00000
8 -11.5025 2.00000
9 -10.4250 2.00000
10 -9.8168 2.00000
11 -9.4366 2.00000
12 -9.2488 2.00000
13 -8.8007 2.00000
14 -8.5193 2.00000
15 -8.5027 2.00000
16 -8.0476 2.00000
17 -7.8426 2.00000
18 -7.3640 2.00000
19 -7.1711 2.00000
20 -7.0306 2.00000
21 -6.7276 2.00000
22 -6.4155 2.00000
23 -6.1946 2.00129
24 -5.8646 2.04509
25 -5.8207 1.95665
26 -0.0550 0.00000
27 0.1599 0.00000
28 0.5892 0.00000
29 0.6696 0.00000
30 0.7269 0.00000
31 1.2046 0.00000
32 1.3486 0.00000
33 1.4417 0.00000
34 1.6494 0.00000
35 1.6681 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1411 2.00000
2 -23.9283 2.00000
3 -23.5786 2.00000
4 -23.2729 2.00000
5 -14.1438 2.00000
6 -13.4710 2.00000
7 -12.5149 2.00000
8 -11.5031 2.00000
9 -10.4186 2.00000
10 -9.8189 2.00000
11 -9.4417 2.00000
12 -9.2519 2.00000
13 -8.7986 2.00000
14 -8.5205 2.00000
15 -8.4939 2.00000
16 -8.0507 2.00000
17 -7.8450 2.00000
18 -7.3629 2.00000
19 -7.1723 2.00000
20 -7.0276 2.00000
21 -6.7307 2.00000
22 -6.4175 2.00000
23 -6.1955 2.00126
24 -5.8634 2.04372
25 -5.8196 1.95330
26 0.1668 0.00000
27 0.2611 0.00000
28 0.5200 0.00000
29 0.6034 0.00000
30 0.8338 0.00000
31 0.9830 0.00000
32 1.2425 0.00000
33 1.3360 0.00000
34 1.4708 0.00000
35 1.6392 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.9284 2.00000
3 -23.5786 2.00000
4 -23.2728 2.00000
5 -14.1439 2.00000
6 -13.4708 2.00000
7 -12.5153 2.00000
8 -11.5025 2.00000
9 -10.4202 2.00000
10 -9.8187 2.00000
11 -9.4426 2.00000
12 -9.2484 2.00000
13 -8.7987 2.00000
14 -8.5201 2.00000
15 -8.4974 2.00000
16 -8.0496 2.00000
17 -7.8447 2.00000
18 -7.3638 2.00000
19 -7.1721 2.00000
20 -7.0281 2.00000
21 -6.7282 2.00000
22 -6.4157 2.00000
23 -6.1968 2.00122
24 -5.8641 2.04460
25 -5.8172 1.94599
26 -0.0165 0.00000
27 0.2876 0.00000
28 0.5248 0.00000
29 0.6875 0.00000
30 0.8539 0.00000
31 0.9520 0.00000
32 1.2973 0.00000
33 1.3954 0.00000
34 1.5420 0.00000
35 1.6248 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.9285 2.00000
3 -23.5787 2.00000
4 -23.2727 2.00000
5 -14.1442 2.00000
6 -13.4709 2.00000
7 -12.5138 2.00000
8 -11.5031 2.00000
9 -10.4231 2.00000
10 -9.8175 2.00000
11 -9.4356 2.00000
12 -9.2523 2.00000
13 -8.8004 2.00000
14 -8.5199 2.00000
15 -8.4992 2.00000
16 -8.0485 2.00000
17 -7.8428 2.00000
18 -7.3630 2.00000
19 -7.1703 2.00000
20 -7.0301 2.00000
21 -6.7302 2.00000
22 -6.4170 2.00000
23 -6.1940 2.00131
24 -5.8627 2.04287
25 -5.8241 1.96656
26 0.0932 0.00000
27 0.2254 0.00000
28 0.5640 0.00000
29 0.6681 0.00000
30 0.8892 0.00000
31 0.9911 0.00000
32 1.2350 0.00000
33 1.3286 0.00000
34 1.5565 0.00000
35 1.6430 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1407 2.00000
2 -23.9279 2.00000
3 -23.5782 2.00000
4 -23.2724 2.00000
5 -14.1437 2.00000
6 -13.4708 2.00000
7 -12.5147 2.00000
8 -11.5026 2.00000
9 -10.4182 2.00000
10 -9.8189 2.00000
11 -9.4413 2.00000
12 -9.2516 2.00000
13 -8.7980 2.00000
14 -8.5205 2.00000
15 -8.4934 2.00000
16 -8.0505 2.00000
17 -7.8446 2.00000
18 -7.3620 2.00000
19 -7.1710 2.00000
20 -7.0270 2.00000
21 -6.7301 2.00000
22 -6.4169 2.00000
23 -6.1956 2.00126
24 -5.8619 2.04182
25 -5.8201 1.95492
26 0.1501 0.00000
27 0.3151 0.00000
28 0.5859 0.00000
29 0.6104 0.00000
30 0.9144 0.00000
31 1.0499 0.00000
32 1.0988 0.00000
33 1.3092 0.00000
34 1.4856 0.00000
35 1.6587 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.028 -0.016 0.004 0.035 0.020 -0.005
-16.754 20.558 0.035 0.020 -0.006 -0.044 -0.026 0.007
-0.028 0.035 -10.239 0.019 -0.053 12.645 -0.025 0.071
-0.016 0.020 0.019 -10.230 0.057 -0.025 12.634 -0.076
0.004 -0.006 -0.053 0.057 -10.337 0.071 -0.076 12.777
0.035 -0.044 12.645 -0.025 0.071 -15.537 0.034 -0.095
0.020 -0.026 -0.025 12.634 -0.076 0.034 -15.521 0.102
-0.005 0.007 0.071 -0.076 12.777 -0.095 0.102 -15.713
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.096 0.056 -0.016 0.038 0.023 -0.006
0.581 0.140 0.089 0.052 -0.014 0.017 0.010 -0.003
0.096 0.089 2.277 -0.042 0.110 0.285 -0.026 0.073
0.056 0.052 -0.042 2.279 -0.110 -0.026 0.277 -0.077
-0.016 -0.014 0.110 -0.110 2.484 0.073 -0.077 0.420
0.038 0.017 0.285 -0.026 0.073 0.040 -0.008 0.021
0.023 0.010 -0.026 0.277 -0.077 -0.008 0.039 -0.021
-0.006 -0.003 0.073 -0.077 0.420 0.021 -0.021 0.080
------------------------ 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 370.83432 937.25029 -457.36425 -71.07311 -132.77341 -482.75966
Hartree 1108.18597 1333.40991 382.40053 -39.35749 -89.38197 -348.82007
E(xc) -204.39626 -203.33239 -204.52033 -0.13262 -0.11407 -0.27127
Local -2069.63025 -2809.87804 -520.16311 101.21237 217.02295 821.57031
n-local 15.50959 15.29936 16.45645 -0.32920 -0.07642 0.30835
augment 8.17085 5.95000 8.18149 0.58475 0.23324 0.32477
Kinetic 760.62593 710.93088 764.06501 9.03487 5.05995 9.76128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1668014 -2.8369384 -3.4111550 -0.0604342 -0.0297358 0.1137060
in kB -5.0737774 -4.5452785 -5.4652753 -0.0968264 -0.0476420 0.1821771
external PRESSURE = -5.0281104 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.152E+03 0.586E+02 0.478E+02 -.163E+03 -.652E+02 -.170E+01 0.114E+02 0.652E+01 0.968E-04 -.520E-03 -.164E-03
-.456E+02 -.678E+02 0.469E+02 0.333E+02 0.675E+02 -.437E+02 0.122E+02 0.132E+00 -.308E+01 -.224E-03 0.810E-04 0.735E-04
0.616E+02 0.783E+02 -.149E+03 -.618E+02 -.850E+02 0.163E+03 0.160E+00 0.667E+01 -.133E+02 -.214E-03 -.294E-03 0.343E-03
0.884E+02 -.101E+03 0.101E+03 -.782E+02 0.766E+02 -.127E+03 -.103E+02 0.243E+02 0.257E+02 0.576E-04 0.411E-04 0.210E-03
0.783E+02 0.154E+03 0.644E+01 -.804E+02 -.156E+03 -.693E+01 0.222E+01 0.296E+01 0.592E+00 0.234E-04 -.180E-03 0.171E-03
-.149E+03 0.703E+02 0.409E+02 0.153E+03 -.715E+02 -.414E+02 -.384E+01 0.121E+01 0.593E+00 0.672E-04 0.373E-04 -.540E-04
0.523E+02 -.755E+02 -.156E+03 -.527E+02 0.777E+02 0.158E+03 0.455E+00 -.228E+01 -.235E+01 -.549E-04 -.501E-04 0.666E-04
-.451E+02 -.142E+03 0.467E+02 0.456E+02 0.145E+03 -.474E+02 -.368E+00 -.311E+01 0.609E+00 -.122E-03 -.637E-04 0.902E-04
0.141E+01 0.443E+02 -.262E+02 -.104E+01 -.469E+02 0.280E+02 -.411E+00 0.256E+01 -.182E+01 0.575E-05 -.127E-03 0.709E-04
0.369E+02 0.223E+02 0.329E+02 -.392E+02 -.228E+02 -.352E+02 0.219E+01 0.383E+00 0.229E+01 -.314E-04 -.487E-04 -.324E-04
-.257E+02 0.213E+02 0.424E+02 0.267E+02 -.224E+02 -.452E+02 -.103E+01 0.108E+01 0.279E+01 0.490E-04 -.959E-04 -.703E-04
-.408E+02 0.125E+02 -.273E+02 0.430E+02 -.128E+02 0.295E+02 -.215E+01 0.371E+00 -.227E+01 0.838E-04 -.200E-04 0.463E-04
0.377E+02 -.505E+01 -.352E+02 -.403E+02 0.495E+01 0.368E+02 0.262E+01 0.122E+00 -.170E+01 -.473E-04 -.275E-04 0.261E-04
-.221E+02 -.269E+02 -.384E+02 0.244E+02 0.283E+02 0.400E+02 -.231E+01 -.144E+01 -.156E+01 0.224E-04 0.749E-04 0.306E-04
0.166E+02 -.336E+02 -.177E+01 -.191E+02 0.352E+02 0.277E+01 0.251E+01 -.160E+01 -.976E+00 -.512E-04 0.104E-03 0.431E-04
-.924E+01 -.172E+02 0.410E+02 0.962E+01 0.176E+02 -.439E+02 -.345E+00 -.381E+00 0.303E+01 0.482E-05 0.758E-04 -.724E-04
-.322E+02 -.240E+02 -.126E+02 0.346E+02 0.250E+02 0.141E+02 -.248E+01 -.964E+00 -.151E+01 -.145E-04 0.157E-04 0.222E-04
0.425E+02 -.954E+02 0.148E+02 -.454E+02 0.103E+03 -.157E+02 0.294E+01 -.773E+01 0.965E+00 0.336E-04 0.413E-04 0.506E-04
-----------------------------------------------------------------------------------------------
-.404E+00 -.337E+02 -.145E+02 0.284E-13 -.242E-12 0.870E-13 0.421E+00 0.337E+02 0.145E+02 -.314E-03 -.957E-03 0.851E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68662 2.61133 4.91497 0.091629 0.100392 -0.044638
5.65254 5.06013 4.35220 -0.050940 -0.165395 0.089071
2.79386 3.51826 6.66090 0.028454 -0.019420 0.069234
2.10098 5.76148 5.51015 -0.098789 0.035030 -0.081091
3.25992 2.30937 5.66165 0.093109 0.064429 0.096959
6.01588 3.47381 4.49852 -0.041661 -0.037556 0.038315
2.32861 5.05487 6.98645 0.040068 -0.047016 -0.052126
5.89472 6.65168 4.04256 0.077314 0.050683 -0.068651
3.44594 1.09887 6.50931 -0.040828 -0.004055 -0.050332
2.23797 2.11909 4.60410 -0.091966 -0.056350 -0.046903
6.50356 2.96618 3.18656 -0.017144 -0.027161 0.016826
7.03723 3.30075 5.57127 0.008321 0.019487 -0.023487
1.07570 5.00696 7.79933 0.044057 0.026334 -0.061027
3.42028 5.74181 7.73464 -0.012848 -0.019362 0.032603
4.70873 7.42082 4.50457 -0.037549 0.030388 0.020782
6.06931 6.84198 2.56861 0.035302 0.041743 0.067756
7.11172 7.12411 4.77567 -0.035227 0.013779 -0.067394
1.75727 6.66366 5.42914 0.008697 -0.005951 0.064103
-----------------------------------------------------------------------------------
total drift: 0.016194 -0.002593 0.000316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3431841596 eV
energy without entropy= -90.3678325949 energy(sigma->0) = -90.35140030
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.230 2.986 0.004 4.221
3 1.232 2.985 0.004 4.221
4 1.243 2.952 0.010 4.205
5 0.670 0.956 0.313 1.938
6 0.667 0.956 0.313 1.937
7 0.672 0.959 0.303 1.934
8 0.686 0.978 0.207 1.871
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.322
User time (sec): 159.426
System time (sec): 0.896
Elapsed time (sec): 160.465
Maximum memory used (kb): 889284.
Average memory used (kb): N/A
Minor page faults: 175422
Major page faults: 0
Voluntary context switches: 3645