iterations/neb0_image04_iter149_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 03:26:08
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 0.464 0.246 0.486- 6 1.63 5 1.64
2 0.533 0.497 0.412- 6 1.65 8 1.66
3 0.306 0.353 0.678- 5 1.63 7 1.65
4 0.309 0.593 0.573- 18 0.97 7 1.64
5 0.326 0.229 0.573- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.587 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.261 0.510 0.706- 14 1.48 13 1.50 4 1.64 3 1.65
8 0.548 0.661 0.402- 15 1.47 17 1.50 16 1.52 2 1.66
9 0.335 0.104 0.653- 5 1.48
10 0.215 0.222 0.475- 5 1.49
11 0.647 0.286 0.321- 6 1.48
12 0.691 0.348 0.550- 6 1.49
13 0.114 0.522 0.726- 7 1.50
14 0.343 0.555 0.821- 7 1.48
15 0.420 0.733 0.412- 8 1.47
16 0.604 0.690 0.263- 8 1.52
17 0.644 0.710 0.507- 8 1.50
18 0.261 0.667 0.533- 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)
0.464039570 0.246457480 0.486121990
0.532627860 0.496507590 0.411682800
0.306390350 0.353041510 0.677908270
0.308599260 0.593352280 0.573062590
0.326302450 0.229334110 0.573205440
0.587416650 0.344146120 0.442777560
0.261451550 0.509881530 0.705609650
0.548147380 0.661320530 0.401540450
0.335383250 0.104372530 0.652646460
0.214863780 0.221829660 0.475183120
0.647388230 0.286266640 0.320557300
0.691455510 0.347853870 0.549521010
0.113848940 0.522425400 0.725884080
0.343037080 0.554615440 0.820918760
0.420482990 0.733413000 0.411670930
0.604065480 0.690459250 0.263249060
0.643622740 0.709927830 0.506887410
0.260962990 0.667313100 0.532631170
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)
0.46403957 0.24645748 0.48612199
0.53262786 0.49650759 0.41168280
0.30639035 0.35304151 0.67790827
0.30859926 0.59335228 0.57306259
0.32630245 0.22933411 0.57320544
0.58741665 0.34414612 0.44277756
0.26145155 0.50988153 0.70560965
0.54814738 0.66132053 0.40154045
0.33538325 0.10437253 0.65264646
0.21486378 0.22182966 0.47518312
0.64738823 0.28626664 0.32055730
0.69145551 0.34785387 0.54952101
0.11384894 0.52242540 0.72588408
0.34303708 0.55461544 0.82091876
0.42048299 0.73341300 0.41167093
0.60406548 0.69045925 0.26324906
0.64362274 0.70992783 0.50688741
0.26096299 0.66731310 0.53263117
position of ions in cartesian coordinates (Angst):
4.64039570 2.46457480 4.86121990
5.32627860 4.96507590 4.11682800
3.06390350 3.53041510 6.77908270
3.08599260 5.93352280 5.73062590
3.26302450 2.29334110 5.73205440
5.87416650 3.44146120 4.42777560
2.61451550 5.09881530 7.05609650
5.48147380 6.61320530 4.01540450
3.35383250 1.04372530 6.52646460
2.14863780 2.21829660 4.75183120
6.47388230 2.86266640 3.20557300
6.91455510 3.47853870 5.49521010
1.13848940 5.22425400 7.25884080
3.43037080 5.54615440 8.20918760
4.20482990 7.33413000 4.11670930
6.04065480 6.90459250 2.63249060
6.43622740 7.09927830 5.06887410
2.60962990 6.67313100 5.32631170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
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 : 640
total energy-change (2. order) : 0.3643343E+03 (-0.1435239E+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 = 981.97488829
-Hartree energ DENC = -2775.55739898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98563670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01174164
eigenvalues EBANDS = -274.78187863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.33432373 eV
energy without entropy = 364.34606537 energy(sigma->0) = 364.33823761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3631112E+03 (-0.3502116E+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 = 981.97488829
-Hartree energ DENC = -2775.55739898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98563670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00915128
eigenvalues EBANDS = -637.91401828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.22307700 eV
energy without entropy = 1.21392572 energy(sigma->0) = 1.22002657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9697162E+02 (-0.9664274E+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 = 981.97488829
-Hartree energ DENC = -2775.55739898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98563670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02126062
eigenvalues EBANDS = -734.89775216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74854754 eV
energy without entropy = -95.76980816 energy(sigma->0) = -95.75563441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4366348E+01 (-0.4355333E+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 = 981.97488829
-Hartree energ DENC = -2775.55739898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98563670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02643136
eigenvalues EBANDS = -739.26927108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11489571 eV
energy without entropy = -100.14132708 energy(sigma->0) = -100.12370617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8334893E-01 (-0.8331901E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6829309 magnetization
Broyden mixing:
rms(total) = 0.22288E+01 rms(broyden)= 0.22278E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2775.55739898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98563670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586014
eigenvalues EBANDS = -739.35204879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19824464 eV
energy without entropy = -100.22410478 energy(sigma->0) = -100.20686469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8667322E+01 (-0.3073667E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1225836 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01
rms(prec ) = 0.12996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2879.57369623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70008981
PAW double counting = 3109.00177194 -3047.43322878
entropy T*S EENTRO = 0.02888542
eigenvalues EBANDS = -631.86478462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53092298 eV
energy without entropy = -91.55980840 energy(sigma->0) = -91.54055145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8529556E+00 (-0.1824180E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0350674 magnetization
Broyden mixing:
rms(total) = 0.48279E+00 rms(broyden)= 0.48272E+00
rms(prec ) = 0.59229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1366 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2906.95288594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81439692
PAW double counting = 4733.14234518 -4671.70044276
entropy T*S EENTRO = 0.02958637
eigenvalues EBANDS = -605.62100661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67796735 eV
energy without entropy = -90.70755373 energy(sigma->0) = -90.68782948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4031968E+00 (-0.5628611E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0564112 magnetization
Broyden mixing:
rms(total) = 0.16499E+00 rms(broyden)= 0.16497E+00
rms(prec ) = 0.23143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.1646 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2923.00462580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08020238
PAW double counting = 5464.51553313 -5403.08222359
entropy T*S EENTRO = 0.02861085
eigenvalues EBANDS = -590.42230700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27477054 eV
energy without entropy = -90.30338139 energy(sigma->0) = -90.28430749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9675850E-01 (-0.1279746E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0599519 magnetization
Broyden mixing:
rms(total) = 0.44222E-01 rms(broyden)= 0.44200E-01
rms(prec ) = 0.92461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.3487 1.1220 1.1220 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2939.17728329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07320852
PAW double counting = 5747.77919642 -5686.39723806
entropy T*S EENTRO = 0.02777388
eigenvalues EBANDS = -575.09370899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17801204 eV
energy without entropy = -90.20578592 energy(sigma->0) = -90.18727000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8816309E-02 (-0.4492103E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0506110 magnetization
Broyden mixing:
rms(total) = 0.34765E-01 rms(broyden)= 0.34751E-01
rms(prec ) = 0.63762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.0951 2.0951 0.9663 1.1851 1.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2947.03319694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40612939
PAW double counting = 5785.44659579 -5724.07793414
entropy T*S EENTRO = 0.02758304
eigenvalues EBANDS = -567.54841235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16919573 eV
energy without entropy = -90.19677877 energy(sigma->0) = -90.17839008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5606800E-02 (-0.2028631E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0588374 magnetization
Broyden mixing:
rms(total) = 0.23704E-01 rms(broyden)= 0.23684E-01
rms(prec ) = 0.44270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.4523 2.2796 0.9840 0.9840 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2949.03104858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36163578
PAW double counting = 5721.78515560 -5660.37297768
entropy T*S EENTRO = 0.02853374
eigenvalues EBANDS = -565.55614087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17480253 eV
energy without entropy = -90.20333627 energy(sigma->0) = -90.18431378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5887924E-04 (-0.7152454E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0549147 magnetization
Broyden mixing:
rms(total) = 0.14924E-01 rms(broyden)= 0.14921E-01
rms(prec ) = 0.28250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.6759 2.6759 1.1801 1.1801 0.9366 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2952.39289565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49195476
PAW double counting = 5742.13561027 -5680.72872453
entropy T*S EENTRO = 0.02838950
eigenvalues EBANDS = -562.31911748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17474365 eV
energy without entropy = -90.20313315 energy(sigma->0) = -90.18420682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3847776E-02 (-0.6099032E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0533067 magnetization
Broyden mixing:
rms(total) = 0.10103E-01 rms(broyden)= 0.10088E-01
rms(prec ) = 0.18273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.9775 2.2573 1.8038 1.1713 1.1713 0.9418 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2953.72595513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49163987
PAW double counting = 5724.82114102 -5663.40253116
entropy T*S EENTRO = 0.02799381
eigenvalues EBANDS = -561.00091933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17859143 eV
energy without entropy = -90.20658524 energy(sigma->0) = -90.18792270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3281406E-02 (-0.8807283E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0528840 magnetization
Broyden mixing:
rms(total) = 0.57383E-02 rms(broyden)= 0.57378E-02
rms(prec ) = 0.10812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
4.5423 2.6322 2.1814 1.1766 1.1766 1.0819 0.9295 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.05092746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53024274
PAW double counting = 5732.89802905 -5671.47800083
entropy T*S EENTRO = 0.02797381
eigenvalues EBANDS = -559.71922963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18187283 eV
energy without entropy = -90.20984664 energy(sigma->0) = -90.19119744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2965818E-02 (-0.5951767E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0528064 magnetization
Broyden mixing:
rms(total) = 0.24031E-02 rms(broyden)= 0.24010E-02
rms(prec ) = 0.52005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
5.3831 2.7062 2.2150 1.5930 1.1711 1.1711 1.0094 0.9243 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.71767051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52813617
PAW double counting = 5725.19958854 -5663.77791942
entropy T*S EENTRO = 0.02797232
eigenvalues EBANDS = -559.05498523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18483865 eV
energy without entropy = -90.21281098 energy(sigma->0) = -90.19416276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2240234E-02 (-0.2660550E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0531603 magnetization
Broyden mixing:
rms(total) = 0.14766E-02 rms(broyden)= 0.14757E-02
rms(prec ) = 0.28347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
6.0802 2.9323 2.5065 1.8400 0.9470 0.9470 1.1740 1.1740 1.1751 0.9713
0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.78991272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52054182
PAW double counting = 5726.14060534 -5664.71913860
entropy T*S EENTRO = 0.02799870
eigenvalues EBANDS = -558.97721290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18707889 eV
energy without entropy = -90.21507758 energy(sigma->0) = -90.19641179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8981136E-03 (-0.7254178E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0531666 magnetization
Broyden mixing:
rms(total) = 0.12618E-02 rms(broyden)= 0.12617E-02
rms(prec ) = 0.18573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0084
6.7549 3.4458 2.6306 2.3516 1.7043 0.9455 0.9455 1.1739 1.1739 0.9361
1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.83196892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51979118
PAW double counting = 5727.52165936 -5666.10060914
entropy T*S EENTRO = 0.02795664
eigenvalues EBANDS = -558.93484560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18797700 eV
energy without entropy = -90.21593364 energy(sigma->0) = -90.19729588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4416013E-03 (-0.8994708E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0529253 magnetization
Broyden mixing:
rms(total) = 0.70479E-03 rms(broyden)= 0.70383E-03
rms(prec ) = 0.98746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
6.9328 3.7649 2.5965 2.2438 1.5516 0.9460 0.9460 1.1665 1.1665 0.9842
0.9036 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.80299314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51793811
PAW double counting = 5727.70441120 -5666.28329645
entropy T*S EENTRO = 0.02786852
eigenvalues EBANDS = -558.96238633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18841860 eV
energy without entropy = -90.21628712 energy(sigma->0) = -90.19770811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2515269E-04 (-0.6361636E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0529455 magnetization
Broyden mixing:
rms(total) = 0.61361E-03 rms(broyden)= 0.61354E-03
rms(prec ) = 0.84679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.3208 3.8674 2.6143 2.1605 1.3137 1.3137 0.9433 0.9433 1.4462 1.1625
1.1625 0.9754 0.9754 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.79847252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51750819
PAW double counting = 5727.51437559 -5666.09324898
entropy T*S EENTRO = 0.02787406
eigenvalues EBANDS = -558.96651958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18844375 eV
energy without entropy = -90.21631781 energy(sigma->0) = -90.19773511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6049910E-04 (-0.1010785E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0530265 magnetization
Broyden mixing:
rms(total) = 0.38928E-03 rms(broyden)= 0.38895E-03
rms(prec ) = 0.55972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.6058 4.4388 2.5748 2.5168 1.7791 1.5271 1.1721 1.1721 0.9773 0.9773
0.9218 0.9388 0.9388 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.79275738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51727615
PAW double counting = 5727.30562145 -5665.88448776
entropy T*S EENTRO = 0.02788379
eigenvalues EBANDS = -558.97207998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18850425 eV
energy without entropy = -90.21638804 energy(sigma->0) = -90.19779885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4969270E-04 (-0.5962775E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0530119 magnetization
Broyden mixing:
rms(total) = 0.29955E-03 rms(broyden)= 0.29947E-03
rms(prec ) = 0.40825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.7161 4.7310 2.7591 2.4266 2.1213 1.6885 1.0447 1.0447 0.9450 0.9450
1.1693 1.1693 0.9953 0.9953 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.78734612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51722318
PAW double counting = 5727.13591370 -5665.71481670
entropy T*S EENTRO = 0.02786698
eigenvalues EBANDS = -558.97743446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18855395 eV
energy without entropy = -90.21642092 energy(sigma->0) = -90.19784294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1393812E-04 (-0.3092433E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0530091 magnetization
Broyden mixing:
rms(total) = 0.14072E-03 rms(broyden)= 0.14041E-03
rms(prec ) = 0.22486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.7737 4.8738 2.7916 2.4210 2.4210 1.5898 1.1168 1.1168 0.9455 0.9455
1.1804 1.1804 1.1757 0.9776 0.9090 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.78463081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51721761
PAW double counting = 5727.12733353 -5665.70619826
entropy T*S EENTRO = 0.02784085
eigenvalues EBANDS = -558.98017029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18856788 eV
energy without entropy = -90.21640873 energy(sigma->0) = -90.19784817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5614127E-05 (-0.2084798E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0530091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.97488829
-Hartree energ DENC = -2955.78357338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51721736
PAW double counting = 5727.08710008 -5665.66592592
entropy T*S EENTRO = 0.02781255
eigenvalues EBANDS = -558.98124367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18857350 eV
energy without entropy = -90.21638605 energy(sigma->0) = -90.19784435
--------------------------------------------------------------------------------------------------------
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 -79.6849 2 -79.5157 3 -79.5073 4 -79.5891 5 -93.0138
6 -93.0705 7 -92.9187 8 -92.7054 9 -39.6220 10 -39.5570
11 -39.6295 12 -39.6569 13 -39.5491 14 -39.3865 15 -39.8342
16 -39.3449 17 -39.6176 18 -44.0236
E-fermi : -5.6855 XC(G=0): -2.6434 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2085 2.00000
2 -23.9419 2.00000
3 -23.4897 2.00000
4 -23.2172 2.00000
5 -14.0731 2.00000
6 -13.3694 2.00000
7 -12.6487 2.00000
8 -11.4885 2.00000
9 -10.4431 2.00000
10 -9.8617 2.00000
11 -9.3585 2.00000
12 -9.2467 2.00000
13 -8.7882 2.00000
14 -8.7761 2.00000
15 -8.3266 2.00000
16 -8.0844 2.00000
17 -7.8220 2.00000
18 -7.2241 2.00000
19 -7.1451 2.00000
20 -6.9683 2.00000
21 -6.6932 2.00000
22 -6.3897 2.00001
23 -6.1338 2.00679
24 -5.9498 2.06839
25 -5.8269 1.92452
26 -0.0523 0.00000
27 0.1849 0.00000
28 0.5167 0.00000
29 0.6517 0.00000
30 0.9504 0.00000
31 1.1659 0.00000
32 1.4111 0.00000
33 1.5179 0.00000
34 1.6027 0.00000
35 1.7389 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2091 2.00000
2 -23.9423 2.00000
3 -23.4903 2.00000
4 -23.2176 2.00000
5 -14.0733 2.00000
6 -13.3697 2.00000
7 -12.6491 2.00000
8 -11.4892 2.00000
9 -10.4420 2.00000
10 -9.8625 2.00000
11 -9.3616 2.00000
12 -9.2466 2.00000
13 -8.7885 2.00000
14 -8.7744 2.00000
15 -8.3270 2.00000
16 -8.0857 2.00000
17 -7.8227 2.00000
18 -7.2247 2.00000
19 -7.1458 2.00000
20 -6.9703 2.00000
21 -6.6937 2.00000
22 -6.3915 2.00001
23 -6.1351 2.00663
24 -5.9473 2.06896
25 -5.8308 1.93755
26 0.1235 0.00000
27 0.2503 0.00000
28 0.5069 0.00000
29 0.5916 0.00000
30 0.8420 0.00000
31 1.0145 0.00000
32 1.2655 0.00000
33 1.4336 0.00000
34 1.6093 0.00000
35 1.7254 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -23.9423 2.00000
3 -23.4902 2.00000
4 -23.2178 2.00000
5 -14.0727 2.00000
6 -13.3697 2.00000
7 -12.6510 2.00000
8 -11.4892 2.00000
9 -10.4378 2.00000
10 -9.8647 2.00000
11 -9.3621 2.00000
12 -9.2505 2.00000
13 -8.7843 2.00000
14 -8.7745 2.00000
15 -8.3285 2.00000
16 -8.0864 2.00000
17 -7.8256 2.00000
18 -7.2252 2.00000
19 -7.1443 2.00000
20 -6.9684 2.00000
21 -6.6926 2.00000
22 -6.3862 2.00001
23 -6.1387 2.00618
24 -5.9514 2.06799
25 -5.8233 1.91182
26 -0.0007 0.00000
27 0.2530 0.00000
28 0.4554 0.00000
29 0.7085 0.00000
30 0.9628 0.00000
31 1.0467 0.00000
32 1.1504 0.00000
33 1.5653 0.00000
34 1.6750 0.00000
35 1.7030 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -23.9423 2.00000
3 -23.4902 2.00000
4 -23.2177 2.00000
5 -14.0733 2.00000
6 -13.3697 2.00000
7 -12.6492 2.00000
8 -11.4892 2.00000
9 -10.4431 2.00000
10 -9.8623 2.00000
11 -9.3589 2.00000
12 -9.2475 2.00000
13 -8.7890 2.00000
14 -8.7759 2.00000
15 -8.3262 2.00000
16 -8.0864 2.00000
17 -7.8224 2.00000
18 -7.2243 2.00000
19 -7.1464 2.00000
20 -6.9692 2.00000
21 -6.6936 2.00000
22 -6.3895 2.00001
23 -6.1353 2.00660
24 -5.9503 2.06827
25 -5.8282 1.92906
26 0.0128 0.00000
27 0.2004 0.00000
28 0.5442 0.00000
29 0.6881 0.00000
30 0.7610 0.00000
31 1.2689 0.00000
32 1.3332 0.00000
33 1.4494 0.00000
34 1.5712 0.00000
35 1.6731 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -23.9424 2.00000
3 -23.4902 2.00000
4 -23.2177 2.00000
5 -14.0727 2.00000
6 -13.3697 2.00000
7 -12.6509 2.00000
8 -11.4893 2.00000
9 -10.4362 2.00000
10 -9.8651 2.00000
11 -9.3647 2.00000
12 -9.2499 2.00000
13 -8.7843 2.00000
14 -8.7723 2.00000
15 -8.3284 2.00000
16 -8.0870 2.00000
17 -7.8256 2.00000
18 -7.2250 2.00000
19 -7.1442 2.00000
20 -6.9696 2.00000
21 -6.6922 2.00000
22 -6.3874 2.00001
23 -6.1392 2.00611
24 -5.9483 2.06874
25 -5.8262 1.92214
26 0.1770 0.00000
27 0.2833 0.00000
28 0.5444 0.00000
29 0.5841 0.00000
30 0.8063 0.00000
31 1.0858 0.00000
32 1.1767 0.00000
33 1.3805 0.00000
34 1.4695 0.00000
35 1.6800 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -23.9423 2.00000
3 -23.4902 2.00000
4 -23.2178 2.00000
5 -14.0727 2.00000
6 -13.3696 2.00000
7 -12.6510 2.00000
8 -11.4891 2.00000
9 -10.4374 2.00000
10 -9.8648 2.00000
11 -9.3620 2.00000
12 -9.2509 2.00000
13 -8.7847 2.00000
14 -8.7737 2.00000
15 -8.3276 2.00000
16 -8.0878 2.00000
17 -7.8254 2.00000
18 -7.2249 2.00000
19 -7.1444 2.00000
20 -6.9684 2.00000
21 -6.6921 2.00000
22 -6.3854 2.00001
23 -6.1395 2.00607
24 -5.9512 2.06804
25 -5.8239 1.91405
26 0.0259 0.00000
27 0.2586 0.00000
28 0.5409 0.00000
29 0.7176 0.00000
30 0.8928 0.00000
31 1.0103 0.00000
32 1.3193 0.00000
33 1.4592 0.00000
34 1.5325 0.00000
35 1.5647 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -23.9423 2.00000
3 -23.4902 2.00000
4 -23.2177 2.00000
5 -14.0734 2.00000
6 -13.3698 2.00000
7 -12.6492 2.00000
8 -11.4894 2.00000
9 -10.4415 2.00000
10 -9.8627 2.00000
11 -9.3614 2.00000
12 -9.2468 2.00000
13 -8.7890 2.00000
14 -8.7738 2.00000
15 -8.3264 2.00000
16 -8.0869 2.00000
17 -7.8225 2.00000
18 -7.2240 2.00000
19 -7.1464 2.00000
20 -6.9705 2.00000
21 -6.6932 2.00000
22 -6.3905 2.00001
23 -6.1355 2.00657
24 -5.9474 2.06895
25 -5.8313 1.93915
26 0.1185 0.00000
27 0.2933 0.00000
28 0.5611 0.00000
29 0.6905 0.00000
30 0.8323 0.00000
31 1.0027 0.00000
32 1.2572 0.00000
33 1.3873 0.00000
34 1.5059 0.00000
35 1.6481 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2086 2.00000
2 -23.9418 2.00000
3 -23.4898 2.00000
4 -23.2173 2.00000
5 -14.0725 2.00000
6 -13.3694 2.00000
7 -12.6507 2.00000
8 -11.4889 2.00000
9 -10.4357 2.00000
10 -9.8649 2.00000
11 -9.3643 2.00000
12 -9.2499 2.00000
13 -8.7845 2.00000
14 -8.7713 2.00000
15 -8.3273 2.00000
16 -8.0878 2.00000
17 -7.8250 2.00000
18 -7.2238 2.00000
19 -7.1437 2.00000
20 -6.9692 2.00000
21 -6.6914 2.00000
22 -6.3860 2.00001
23 -6.1395 2.00608
24 -5.9478 2.06887
25 -5.8263 1.92241
26 0.1688 0.00000
27 0.3008 0.00000
28 0.5874 0.00000
29 0.6152 0.00000
30 0.8801 0.00000
31 1.1229 0.00000
32 1.2240 0.00000
33 1.3590 0.00000
34 1.4609 0.00000
35 1.6401 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
13.679 -16.760 -0.039 -0.021 0.005 0.049 0.027 -0.007
-16.760 20.566 0.050 0.027 -0.007 -0.063 -0.034 0.009
-0.039 0.050 -10.255 0.020 -0.051 12.667 -0.026 0.068
-0.021 0.027 0.020 -10.250 0.060 -0.026 12.661 -0.080
0.005 -0.007 -0.051 0.060 -10.336 0.068 -0.080 12.776
0.049 -0.063 12.667 -0.026 0.068 -15.567 0.035 -0.091
0.027 -0.034 -0.026 12.661 -0.080 0.035 -15.559 0.107
-0.007 0.009 0.068 -0.080 12.776 -0.091 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.023 0.579 0.139 0.072 -0.019 0.056 0.029 -0.008
0.579 0.141 0.127 0.068 -0.017 0.025 0.013 -0.004
0.139 0.127 2.291 -0.040 0.100 0.293 -0.027 0.069
0.072 0.068 -0.040 2.288 -0.123 -0.027 0.287 -0.082
-0.019 -0.017 0.100 -0.123 2.460 0.069 -0.083 0.404
0.056 0.025 0.293 -0.027 0.069 0.042 -0.008 0.020
0.029 0.013 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.008 -0.004 0.069 -0.082 0.404 0.020 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 77.62350 1117.14985 -212.80061 -28.04018 -140.80845 -652.57318
Hartree 831.49840 1518.91440 605.37178 -14.34126 -78.88471 -476.84638
E(xc) -204.39892 -203.44596 -204.49070 -0.07231 -0.24975 -0.37655
Local -1496.58954 -3182.37996 -983.91256 34.81640 208.27086 1119.87321
n-local 16.24200 15.39163 16.18937 -0.69806 0.10388 0.83718
augment 7.87686 6.28917 7.93081 0.61790 0.60765 0.16415
Kinetic 758.05647 716.24135 762.22486 8.32842 10.60115 7.82249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1581604 -4.3064603 -1.9539840 0.6109178 -0.3593640 -1.0990816
in kB -3.4577556 -6.8997131 -3.1306289 0.9787986 -0.5757649 -1.7609236
external PRESSURE = -4.4960325 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
-----------------------------------------------------------------------------------------------
-.475E+02 0.180E+03 0.695E+02 0.498E+02 -.196E+03 -.782E+02 -.211E+01 0.160E+02 0.875E+01 -.673E-03 0.552E-04 0.736E-03
-.545E+02 -.490E+02 0.109E+03 0.407E+02 0.467E+02 -.113E+03 0.140E+02 0.218E+01 0.427E+01 -.621E-03 0.128E-02 0.800E-03
0.627E+02 0.783E+02 -.170E+03 -.574E+02 -.832E+02 0.186E+03 -.558E+01 0.518E+01 -.156E+02 -.117E-02 0.218E-02 0.100E-02
0.488E+02 -.135E+03 0.244E+02 -.188E+02 0.121E+03 -.345E+02 -.299E+02 0.146E+02 0.971E+01 -.135E-02 0.879E-03 0.199E-02
0.101E+03 0.152E+03 -.183E+01 -.103E+03 -.154E+03 0.145E+01 0.236E+01 0.232E+01 0.363E+00 -.139E-03 0.416E-03 0.442E-03
-.165E+03 0.598E+02 0.406E+02 0.169E+03 -.612E+02 -.412E+02 -.400E+01 0.195E+01 0.397E+00 -.395E-03 -.367E-03 0.431E-03
0.988E+02 -.649E+02 -.154E+03 -.996E+02 0.677E+02 0.155E+03 0.866E+00 -.319E+01 -.165E+01 -.611E-03 0.970E-03 0.745E-03
-.551E+02 -.145E+03 0.491E+02 0.562E+02 0.149E+03 -.502E+02 -.457E+00 -.438E+01 0.636E+00 -.565E-03 0.924E-03 0.386E-03
0.582E+01 0.442E+02 -.252E+02 -.558E+01 -.470E+02 0.270E+02 -.191E+00 0.269E+01 -.172E+01 -.107E-03 -.811E-04 0.116E-03
0.429E+02 0.186E+02 0.292E+02 -.454E+02 -.187E+02 -.314E+02 0.236E+01 0.164E+00 0.211E+01 -.953E-04 0.799E-04 0.886E-04
-.307E+02 0.224E+02 0.401E+02 0.320E+02 -.237E+02 -.429E+02 -.131E+01 0.127E+01 0.265E+01 0.444E-04 -.439E-04 -.715E-04
-.452E+02 0.663E+01 -.266E+02 0.473E+02 -.651E+01 0.289E+02 -.221E+01 -.612E-01 -.222E+01 0.796E-04 0.642E-04 0.146E-03
0.478E+02 -.933E+01 -.192E+02 -.507E+02 0.953E+01 0.197E+02 0.308E+01 -.261E+00 -.415E+00 0.303E-03 0.111E-03 0.307E-04
-.135E+02 -.198E+02 -.473E+02 0.152E+02 0.208E+02 0.500E+02 -.182E+01 -.970E+00 -.248E+01 -.282E-03 0.425E-04 -.198E-03
0.188E+02 -.371E+02 0.151E+02 -.217E+02 0.388E+02 -.150E+02 0.275E+01 -.159E+01 -.221E+00 -.133E-03 -.342E-04 0.179E-03
-.187E+02 -.196E+02 0.383E+02 0.198E+02 0.201E+02 -.406E+02 -.106E+01 -.547E+00 0.268E+01 -.579E-04 0.883E-04 -.908E-05
-.325E+02 -.260E+02 -.203E+02 0.343E+02 0.270E+02 0.223E+02 -.193E+01 -.981E+00 -.213E+01 -.125E-03 0.346E-04 0.654E-04
0.576E+02 -.834E+02 0.397E+02 -.616E+02 0.897E+02 -.433E+02 0.392E+01 -.641E+01 0.367E+01 -.132E-03 0.330E-04 0.219E-03
-----------------------------------------------------------------------------------------------
0.213E+02 -.280E+02 -.880E+01 -.114E-12 -.568E-13 0.000E+00 -.213E+02 0.280E+02 0.879E+01 -.603E-02 0.663E-02 0.710E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64040 2.46457 4.86122 0.106909 -0.058956 0.046899
5.32628 4.96508 4.11683 0.182258 -0.103588 0.031507
3.06390 3.53042 6.77908 -0.243116 0.230876 0.206891
3.08599 5.93352 5.73063 0.007826 0.342271 -0.328640
3.26302 2.29334 5.73205 -0.127987 0.025348 -0.012171
5.87417 3.44146 4.42778 0.011287 0.544707 -0.155432
2.61452 5.09882 7.05610 0.082761 -0.455613 0.117698
5.48147 6.61321 4.01540 0.664425 -0.422462 -0.468200
3.35383 1.04373 6.52646 0.048264 -0.059244 0.030020
2.14864 2.21830 4.75183 -0.113554 0.024768 -0.006367
6.47388 2.86267 3.20557 -0.000554 -0.026097 -0.194503
6.91456 3.47854 5.49521 -0.073802 0.058304 0.122580
1.13849 5.22425 7.25884 0.091454 -0.066414 0.063829
3.43037 5.54615 8.20919 -0.124049 -0.005699 0.158537
4.20483 7.33413 4.11671 -0.205927 0.131912 -0.065003
6.04065 6.90459 2.63249 -0.057609 -0.017076 0.391455
6.43623 7.09928 5.06887 -0.141134 -0.025066 -0.098545
2.60963 6.67313 5.32631 -0.107452 -0.117969 0.159445
-----------------------------------------------------------------------------------
total drift: 0.011388 0.006477 0.003741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1885734983 eV
energy without entropy= -90.2163860518 energy(sigma->0) = -90.19784435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.221
2 1.231 2.969 0.004 4.205
3 1.234 2.978 0.005 4.216
4 1.241 2.969 0.010 4.220
5 0.671 0.963 0.314 1.949
6 0.668 0.958 0.310 1.936
7 0.674 0.961 0.303 1.938
8 0.684 0.962 0.199 1.845
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.347
User time (sec): 161.482
System time (sec): 0.864
Elapsed time (sec): 162.552
Maximum memory used (kb): 888616.
Average memory used (kb): N/A
Minor page faults: 113703
Major page faults: 0
Voluntary context switches: 4706