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 2025.05.10 23:57:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 318.614
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 = 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 9.07, 18.13] = [ 23.01, 92.04] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.065 53.033 0.38E-03 0.70E-03 0.20E-06
0 8 9.065 34.740 0.38E-03 0.69E-03 0.20E-06
1 7 9.065 30.949 0.34E-03 0.21E-03 0.23E-06
1 7 9.065 19.518 0.31E-03 0.17E-03 0.22E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.89, 18.13] = [ 22.15, 92.03] Ry
Optimized for a Real-space Cutoff 1.59 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.893 19.460 0.14E-03 0.26E-03 0.66E-06
0 9 8.893 12.209 0.12E-03 0.25E-03 0.64E-06
1 8 8.893 4.559 0.37E-03 0.86E-03 0.67E-06
PAW_PBE B 06Sep2000 :
energy of atom 1 EATOM= -71.1703
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0325 (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 0.641 0.436 0.429- 2 1.16 5 1.16 3 1.16
2 0.517 0.300 0.440- 1 1.16
3 0.764 0.465 0.617- 1 1.16
4 0.324 0.751 0.417-
5 0.752 0.464 0.225- 1 1.16
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.2393100000
B/A-ratio = 1.3992937530
C/A-ratio = 1.5851636233
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -4.2393100000)
A2 = ( 0.0000000000, 5.9320400000, 0.0000000000)
A3 = ( 6.7200000000, 0.0000000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 168.9929
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
position of ions in fractional coordinates (direct lattice)
0.640529190 0.435956330 0.429414920
0.517231620 0.300340570 0.440169870
0.763561540 0.464927710 0.617330310
0.324467700 0.750555980 0.417012710
0.752351980 0.464030550 0.224761180
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074404762 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.056192024 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.078629148 0.000000000 0.000000000 0.333333333
Length of vectors
0.074404762 0.056192024 0.078629148
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 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 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.074405 0.000000 0.000000 1.000000
0.000000 0.056192 0.000000 2.000000
0.074405 0.056192 0.000000 2.000000
0.000000 0.000000 0.078629 2.000000
0.074405 0.000000 0.078629 2.000000
0.000000 0.056192 0.078629 2.000000
0.000000 -0.056192 0.078629 2.000000
0.074405 0.056192 0.078629 2.000000
0.074405 -0.056192 0.078629 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 9
number of dos NEDOS = 301 number of ions NIONS = 5
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 16800
max r-space proj IRMAX = 1734 max aug-charges IRDMAX= 1750
dimension x,y,z NGX = 30 NGY = 28 NGZ = 20
dimension x,y,z NGXF= 60 NGYF= 56 NGZF= 40
support grid NGXF= 60 NGYF= 56 NGZF= 40
ions per type = 1 4
NGX,Y,Z is equivalent to a cutoff of 7.42, 7.85, 7.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 14.84, 15.69, 15.69 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 = 318.6 eV 23.42 Ry 4.84 a.u. 9.78 8.63 6.17*2*pi/ulx,y,z
ENINI = 318.6 initial cutoff
ENAUG = 535.5 eV augmentation charge cutoff
NELM = 60; 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
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= -0.103E-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 = 10.81 1.00
Ionic Valenz
ZVAL = 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 7.0000 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 = 0.28E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 33.80 228.08
Fermi-wavevector in a.u.,A,eV,Ry = 0.566437 1.070410 4.365436 0.320850
Thomas-Fermi vector in A = 1.604832
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 5
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 : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.07440476 0.00000000 0.00000000 0.056
0.00000000 0.05619202 0.00000000 0.111
0.07440476 0.05619202 0.00000000 0.111
0.00000000 0.00000000 0.07862915 0.111
0.07440476 0.00000000 0.07862915 0.111
0.00000000 0.05619202 0.07862915 0.111
0.00000000 -0.05619202 0.07862915 0.111
0.07440476 0.05619202 0.07862915 0.111
0.07440476 -0.05619202 0.07862915 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.50000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.64052919 0.43595633 0.42941492
0.51723162 0.30034057 0.44016987
0.76356154 0.46492771 0.61733031
0.32446770 0.75055598 0.41701271
0.75235198 0.46403055 0.22476118
position of ions in cartesian coordinates (Angst):
4.30435616 2.58611039 1.82042296
3.47579649 1.78163227 1.86601653
5.13113355 2.75796977 2.61705456
2.18042294 4.45232810 1.76784615
5.05580531 2.75264778 0.95283232
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2187
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 2196
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 2191
k-point 4 : 0.5000 0.3333 0.0000 plane waves: 2172
k-point 5 : 0.0000 0.0000 0.3333 plane waves: 2168
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 2202
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 2184
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 2184
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 2188
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 2188
maximum and minimum number of plane-waves per node : 2202 2168
maximum number of plane-waves: 2202
maximum index in each direction:
IXMAX= 9 IYMAX= 8 IZMAX= 6
IXMIN= -10 IYMIN= -8 IZMIN= -6
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 36538. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 519. kBytes
fftplans : 1650. kBytes
grid : 3283. kBytes
one-center: 15. kBytes
wavefun : 1071. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 17 NGZ = 13
(NGX = 60 NGY = 56 NGZ = 40)
gives a total of 4199 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 7.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1643
Maximum index for augmentation-charges 497 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.321
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7455804E+01 (-0.1801646E+03)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -75.01716914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.74495089
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = 0.00523274
eigenvalues EBANDS = -56.19532961
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.45580366 eV
energy without entropy = 7.45057092 energy(sigma->0) = 7.45405942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2387857E+02 (-0.2333973E+02)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -75.01716914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.74495089
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.02609085
eigenvalues EBANDS = -80.04257987
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.42277019 eV
energy without entropy = -16.39667934 energy(sigma->0) = -16.41407324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1485954E+01 (-0.1472777E+01)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -75.01716914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.74495089
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03202901
eigenvalues EBANDS = -81.52259542
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.90872390 eV
energy without entropy = -17.87669489 energy(sigma->0) = -17.89804756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1365831E-01 (-0.1365342E-01)
number of electron 7.0000000 magnetization
augmentation part 7.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -75.01716914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.74495089
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03200127
eigenvalues EBANDS = -81.53628147
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.92238221 eV
energy without entropy = -17.89038094 energy(sigma->0) = -17.91171512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9068256E-06 (-0.9062814E-06)
number of electron 6.9999978 magnetization
augmentation part 0.0716745 magnetization
Broyden mixing:
rms(total) = 0.81395E+00 rms(broyden)= 0.81357E+00
rms(prec ) = 0.14694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -75.01716914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.74495089
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03200127
eigenvalues EBANDS = -81.53628238
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.92238312 eV
energy without entropy = -17.89038185 energy(sigma->0) = -17.91171603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2123024E+01 (-0.7160385E+00)
number of electron 6.9999981 magnetization
augmentation part 0.0613971 magnetization
Broyden mixing:
rms(total) = 0.43828E+00 rms(broyden)= 0.43823E+00
rms(prec ) = 0.69769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
1.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -85.29853462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.49188990
PAW double counting = 128.61058838 -127.88355284
entropy T*S EENTRO = -0.03608912
eigenvalues EBANDS = -69.78197121
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.79935953 eV
energy without entropy = -15.76327042 energy(sigma->0) = -15.78732983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5480102E+00 (-0.8305195E-01)
number of electron 6.9999982 magnetization
augmentation part 0.0570535 magnetization
Broyden mixing:
rms(total) = 0.15817E+00 rms(broyden)= 0.15814E+00
rms(prec ) = 0.26220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
1.0983 2.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -92.33969241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.25199672
PAW double counting = 215.61258183 -214.92620016
entropy T*S EENTRO = -0.02984863
eigenvalues EBANDS = -62.91849662
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.25134928 eV
energy without entropy = -15.22150065 energy(sigma->0) = -15.24139974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1868439E+00 (-0.7414791E-01)
number of electron 6.9999988 magnetization
augmentation part 0.0432637 magnetization
Broyden mixing:
rms(total) = 0.42534E+00 rms(broyden)= 0.42503E+00
rms(prec ) = 0.97516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
1.9723 1.2183 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.43285296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.71831275
PAW double counting = 273.76668301 -273.09560707
entropy T*S EENTRO = -0.00792761
eigenvalues EBANDS = -59.48511133
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.43819322 eV
energy without entropy = -15.43026562 energy(sigma->0) = -15.43555069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.2246110E+00 (-0.6928747E-02)
number of electron 6.9999985 magnetization
augmentation part 0.0494498 magnetization
Broyden mixing:
rms(total) = 0.17845E+00 rms(broyden)= 0.17838E+00
rms(prec ) = 0.40693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.2991 1.7636 1.0683 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -95.43131755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.65572796
PAW double counting = 265.26280078 -264.58580252
entropy T*S EENTRO = -0.05140828
eigenvalues EBANDS = -60.16189261
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.21358225 eV
energy without entropy = -15.16217397 energy(sigma->0) = -15.19644616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.6485701E-02 (-0.7497645E-01)
number of electron 6.9999982 magnetization
augmentation part 0.0552391 magnetization
Broyden mixing:
rms(total) = 0.61206E-01 rms(broyden)= 0.60575E-01
rms(prec ) = 0.13916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.4290 1.6904 1.2237 0.9943 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -95.33115447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.71003771
PAW double counting = 272.20468248 -271.52252620
entropy T*S EENTRO = -0.02898436
eigenvalues EBANDS = -60.35043310
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.22006795 eV
energy without entropy = -15.19108359 energy(sigma->0) = -15.21040650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1693244E-02 (-0.4565418E-03)
number of electron 6.9999982 magnetization
augmentation part 0.0552675 magnetization
Broyden mixing:
rms(total) = 0.59917E-01 rms(broyden)= 0.59885E-01
rms(prec ) = 0.13883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
2.4555 2.4555 1.2752 1.2752 0.9314 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -95.66692372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.73678694
PAW double counting = 273.66677899 -272.98541958
entropy T*S EENTRO = -0.02625125
eigenvalues EBANDS = -60.04165606
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.21837471 eV
energy without entropy = -15.19212346 energy(sigma->0) = -15.20962429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9251234E-02 (-0.6942913E-03)
number of electron 6.9999983 magnetization
augmentation part 0.0548328 magnetization
Broyden mixing:
rms(total) = 0.38691E-01 rms(broyden)= 0.38691E-01
rms(prec ) = 0.91537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.7921 2.3436 1.4175 1.4175 1.0220 1.0220 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -95.93424763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.74661182
PAW double counting = 271.71377430 -271.03259268
entropy T*S EENTRO = -0.02983174
eigenvalues EBANDS = -59.77114752
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20912347 eV
energy without entropy = -15.17929174 energy(sigma->0) = -15.19917956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1635075E-02 (-0.2692341E-03)
number of electron 6.9999983 magnetization
augmentation part 0.0543587 magnetization
Broyden mixing:
rms(total) = 0.19471E-01 rms(broyden)= 0.19459E-01
rms(prec ) = 0.46468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
3.4691 2.2297 2.2297 0.1914 1.4344 1.4344 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.02368936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.75225742
PAW double counting = 272.01296168 -271.33143800
entropy T*S EENTRO = -0.03427919
eigenvalues EBANDS = -59.68161093
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20748840 eV
energy without entropy = -15.17320921 energy(sigma->0) = -15.19606200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2439289E-04 (-0.7051349E-03)
number of electron 6.9999983 magnetization
augmentation part 0.0532615 magnetization
Broyden mixing:
rms(total) = 0.20212E-01 rms(broyden)= 0.20156E-01
rms(prec ) = 0.47031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
3.5308 2.3438 2.3438 1.5090 1.5090 0.1914 0.9817 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.14453430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.75752447
PAW double counting = 272.22947000 -271.54808071
entropy T*S EENTRO = -0.04169558
eigenvalues EBANDS = -59.55850665
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20751279 eV
energy without entropy = -15.16581721 energy(sigma->0) = -15.19361426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2833351E-03 (-0.6072891E-04)
number of electron 6.9999983 magnetization
augmentation part 0.0535848 magnetization
Broyden mixing:
rms(total) = 0.82852E-02 rms(broyden)= 0.82847E-02
rms(prec ) = 0.19117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.3661 2.7813 2.0809 1.7026 1.7026 0.1914 1.0679 0.9381 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.11020317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.75436990
PAW double counting = 271.90859654 -271.22718181
entropy T*S EENTRO = -0.03973698
eigenvalues EBANDS = -59.59138391
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20722946 eV
energy without entropy = -15.16749248 energy(sigma->0) = -15.19398380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) : 0.5901511E-04 (-0.3335936E-04)
number of electron 6.9999983 magnetization
augmentation part 0.0538233 magnetization
Broyden mixing:
rms(total) = 0.68855E-03 rms(broyden)= 0.61108E-03
rms(prec ) = 0.14183E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
3.7056 3.1466 2.1719 1.9090 1.6807 1.6807 0.1914 0.9722 0.9722 0.9346
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.09066852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.75317401
PAW double counting = 271.80835863 -271.12692004
entropy T*S EENTRO = -0.03817858
eigenvalues EBANDS = -59.61124592
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20717044 eV
energy without entropy = -15.16899186 energy(sigma->0) = -15.19444425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5381359E-05 (-0.6975056E-06)
number of electron 6.9999983 magnetization
augmentation part 0.0538233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = 0.75817745
-Hartree energ DENC = -96.09595786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.75357499
PAW double counting = 271.82690531 -271.14548269
entropy T*S EENTRO = -0.03833594
eigenvalues EBANDS = -59.60618961
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.20717582 eV
energy without entropy = -15.16883988 energy(sigma->0) = -15.19439718
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -36.0316 2 -40.2925 3 -39.9495 4 -41.6835 5 -39.9681
E-fermi : -5.9169 XC(G=0): -3.5401 alpha+bet : -1.3103
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.1477 2.00000
2 -8.3493 2.00000
3 -6.0517 1.90096
4 -5.9978 1.62641
5 -2.3159 -0.00000
6 0.4264 0.00000
7 1.7418 0.00000
8 3.0254 0.00000
9 3.3223 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -12.1435 2.00000
2 -8.3706 2.00000
3 -6.0559 1.91600
4 -5.9865 1.55098
5 -2.2625 -0.00000
6 0.4102 0.00000
7 1.4695 0.00000
8 3.0866 0.00000
9 3.4623 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -12.1405 2.00000
2 -8.3438 2.00000
3 -6.0786 1.98431
4 -6.0257 1.78632
5 -2.3386 -0.00000
6 0.5406 0.00000
7 1.5224 0.00000
8 2.9088 0.00000
9 3.4221 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -12.1366 2.00000
2 -8.3599 2.00000
3 -6.0782 1.98336
4 -6.0167 1.73914
5 -2.3815 -0.00000
6 0.9156 0.00000
7 1.3428 0.00000
8 2.5460 0.00000
9 3.4523 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -11.9702 2.00000
2 -8.2577 2.00000
3 -6.7350 2.00000
4 -5.8432 0.42039
5 -2.1030 -0.00000
6 0.9781 0.00000
7 2.1805 0.00000
8 2.6730 0.00000
9 3.1875 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -11.9682 2.00000
2 -8.2752 2.00000
3 -6.7316 2.00000
4 -5.8410 0.40584
5 -2.0704 -0.00000
6 0.9645 0.00000
7 1.5909 0.00000
8 2.9611 0.00000
9 3.6816 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -11.9649 2.00000
2 -8.2533 2.00000
3 -6.7285 2.00000
4 -5.8946 0.81248
5 -2.1204 -0.00000
6 1.1752 0.00000
7 1.9645 0.00000
8 2.5507 0.00000
9 3.3513 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -11.9650 2.00000
2 -8.2533 2.00000
3 -6.7288 2.00000
4 -5.8943 0.81002
5 -2.1188 -0.00000
6 1.1727 0.00000
7 1.9823 0.00000
8 2.5156 0.00000
9 3.3582 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -11.9620 2.00000
2 -8.2670 2.00000
3 -6.7250 2.00000
4 -5.8908 0.78131
5 -2.1462 -0.00000
6 1.2870 0.00000
7 1.9150 0.00000
8 2.3827 0.00000
9 3.3876 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -11.9621 2.00000
2 -8.2667 2.00000
3 -6.7253 2.00000
4 -5.8906 0.77966
5 -2.1456 -0.00000
6 1.3047 0.00000
7 1.9390 0.00000
8 2.3143 0.00000
9 3.3696 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
6.822 10.417 0.009 0.000 -0.004 0.015 0.000 -0.008
10.417 15.901 0.014 0.000 -0.007 0.023 0.000 -0.011
0.009 0.014 -2.366 -0.000 0.002 -4.069 -0.000 0.002
0.000 0.000 -0.000 -2.358 0.000 -0.000 -4.059 0.001
-0.004 -0.007 0.002 0.000 -2.364 0.002 0.001 -4.069
0.015 0.023 -4.069 -0.000 0.002 -6.803 -0.000 -0.000
0.000 0.000 -0.000 -4.059 0.001 -0.000 -6.787 0.001
-0.008 -0.011 0.002 0.001 -4.069 -0.000 0.001 -6.807
total augmentation occupancy for first ion, spin component: 1
3.380 -0.759 -0.464 -0.018 0.502 0.143 0.007 -0.174
-0.759 0.171 0.082 0.006 -0.147 -0.027 -0.002 0.048
-0.464 0.082 1.180 -0.097 1.695 -0.295 0.024 -0.419
-0.018 0.006 -0.097 3.288 -0.006 0.024 -0.723 0.006
0.502 -0.147 1.695 -0.006 3.202 -0.420 0.007 -0.811
0.143 -0.027 -0.295 0.024 -0.420 0.074 -0.006 0.103
0.007 -0.002 0.024 -0.723 0.007 -0.006 0.159 -0.003
-0.174 0.048 -0.419 0.006 -0.811 0.103 -0.003 0.206
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.35352 1.35352 1.35352
Ewald -1.21167 -29.44794 31.41775 24.10794 -1.34340 -0.62872
Hartree 20.18359 15.26895 60.63232 7.90635 -0.45292 0.05314
E(xc) -20.42374 -20.63927 -20.45487 0.12842 -0.00823 -0.00127
Local -54.29981 -21.94932 -133.69493 -32.12072 1.83851 0.24854
n-local -10.47060 -9.27256 -11.70004 -1.00238 0.06209 -0.05521
augment 0.60491 0.63626 0.59766 -0.02938 0.00164 -0.00007
Kinetic 63.91681 63.32358 74.43030 2.38945 -0.18214 0.45928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3469925 -0.7267888 2.5817052 1.3796817 -0.0844538 0.0756944
in kB -3.2897447 -6.8904925 24.4764657 13.0803984 -0.8006846 0.7176383
external PRESSURE = 4.7654095 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 318.61
volume of cell : 168.99
direct lattice vectors reciprocal lattice vectors
6.720000000 0.000000000 0.000000000 0.148809524 0.000000000 0.000000000
0.000000000 5.932040000 0.000000000 0.000000000 0.168576072 0.000000000
0.000000000 0.000000000 4.239310000 0.000000000 0.000000000 0.235887444
length of vectors
6.720000000 5.932040000 4.239310000 0.148809524 0.168576072 0.235887444
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.200E+02 -.152E+02 -.730E+00 -.173E+02 0.103E+02 0.654E+00 -.115E+01 0.390E+01 0.847E-02 0.447E-02 -.856E-03 0.161E-03
0.231E+02 0.222E+02 -.109E+01 -.274E+02 -.255E+02 0.135E+01 0.297E+01 0.318E+01 -.164E+00 0.152E-02 0.445E-03 0.125E-03
-.231E+02 -.467E+01 -.194E+02 0.263E+02 0.575E+01 0.240E+02 -.325E+01 -.509E+00 -.264E+01 -.381E-03 -.589E-03 -.475E-03
0.535E+01 -.391E+01 0.646E-01 -.524E+01 0.381E+01 -.756E-01 0.103E+00 -.618E-01 0.258E-02 -.139E-03 -.809E-05 -.895E-05
-.210E+02 -.445E+01 0.210E+02 0.237E+02 0.558E+01 -.259E+02 -.301E+01 -.483E+00 0.294E+01 -.261E-03 -.302E-03 0.520E-03
-----------------------------------------------------------------------------------------------
0.433E+01 -.603E+01 -.138E+00 -.355E-14 -.888E-15 0.355E-14 -.433E+01 0.603E+01 0.139E+00 0.521E-02 -.131E-02 0.322E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.30436 2.58611 1.82042 1.561045 -0.944994 -0.067103
3.47580 1.78163 1.86602 -1.351714 -0.106937 0.093033
5.13113 2.75797 2.61705 -0.124331 0.574348 1.999551
2.18042 4.45233 1.76785 0.220910 -0.167433 -0.008763
5.05581 2.75265 0.95283 -0.305910 0.645015 -2.016719
-----------------------------------------------------------------------------------
total drift: 0.001703 0.000882 0.001765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15.2071758232 eV
energy without entropy= -15.1688398809 energy(sigma->0) = -15.19439718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.4 %
volume of typ 2: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.471 0.796 0.019 1.286
2 0.160 0.001 0.000 0.161
3 0.161 0.001 0.000 0.162
4 0.093 0.000 0.000 0.093
5 0.161 0.001 0.000 0.162
--------------------------------------------------
tot 1.05 0.80 0.02 1.87
total amount of memory used by VASP MPI-rank0 36538. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 519. kBytes
fftplans : 1650. kBytes
grid : 3283. kBytes
one-center: 15. kBytes
wavefun : 1071. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 17.561
User time (sec): 14.148
System time (sec): 3.413
Elapsed time (sec): 22.333
Maximum memory used (kb): 475928.
Average memory used (kb): N/A
Minor page faults: 114989
Major page faults: 0
Voluntary context switches: 15459