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 23:57:41
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 0.654 0.428 0.429- 5 1.16 3 1.16 2 1.16
2 0.524 0.299 0.441- 1 1.16
3 0.768 0.463 0.630- 1 1.16
4 0.297 0.764 0.415-
5 0.755 0.462 0.213- 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)
0.654394730 0.427773400 0.429449180
0.523867800 0.299457550 0.440512860
0.767506610 0.462852030 0.630054030
0.296916950 0.763835040 0.415307940
0.755455960 0.461893140 0.213364990
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)
0.65439473 0.42777340 0.42944918
0.52386780 0.29945755 0.44051286
0.76750661 0.46285203 0.63005403
0.29691695 0.76383504 0.41530794
0.75545596 0.46189314 0.21336499
position of ions in cartesian coordinates (Angst):
4.39753259 2.53756892 1.82056820
3.52039162 1.77639416 1.86747057
5.15764442 2.74565676 2.67099435
1.99528190 4.53110001 1.76061910
5.07666405 2.73996858 0.90452034
--------------------------------------------------------------------------------------------------------
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 508 (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) : 0.7523436E+01 (-0.1798203E+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 = -0.91717634
-Hartree energ DENC = -73.55546192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.71173261
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.01068923
eigenvalues EBANDS = -55.86491073
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.52343574 eV
energy without entropy = 7.53412496 energy(sigma->0) = 7.52699881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2395724E+02 (-0.2343164E+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 = -0.91717634
-Hartree energ DENC = -73.55546192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.71173261
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.02299740
eigenvalues EBANDS = -79.80984406
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.43380576 eV
energy without entropy = -16.41080836 energy(sigma->0) = -16.42613996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1520834E+01 (-0.1503925E+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 = -0.91717634
-Hartree energ DENC = -73.55546192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.71173261
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03072382
eigenvalues EBANDS = -81.32295152
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.95463964 eV
energy without entropy = -17.92391583 energy(sigma->0) = -17.94439837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.1270300E-01 (-0.1269707E-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 = -0.91717634
-Hartree energ DENC = -73.55546192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.71173261
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03069756
eigenvalues EBANDS = -81.33568078
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.96734264 eV
energy without entropy = -17.93664508 energy(sigma->0) = -17.95711012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1112393E-05 (-0.1112219E-05)
number of electron 6.9999996 magnetization
augmentation part 0.0685457 magnetization
Broyden mixing:
rms(total) = 0.80266E+00 rms(broyden)= 0.80227E+00
rms(prec ) = 0.14080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -73.55546192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.71173261
PAW double counting = 52.03597525 -51.21616644
entropy T*S EENTRO = -0.03069759
eigenvalues EBANDS = -81.33568186
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.96734376 eV
energy without entropy = -17.93664617 energy(sigma->0) = -17.95711123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1882605E+01 (-0.5836542E+00)
number of electron 6.9999995 magnetization
augmentation part 0.0593627 magnetization
Broyden mixing:
rms(total) = 0.43908E+00 rms(broyden)= 0.43905E+00
rms(prec ) = 0.69505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
1.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -83.36189415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.45701249
PAW double counting = 127.05122045 -126.32159994
entropy T*S EENTRO = -0.03519576
eigenvalues EBANDS = -70.29723770
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.08473843 eV
energy without entropy = -16.04954267 energy(sigma->0) = -16.07300651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) : 0.5538372E+00 (-0.8139464E-01)
number of electron 6.9999995 magnetization
augmentation part 0.0551173 magnetization
Broyden mixing:
rms(total) = 0.14123E+00 rms(broyden)= 0.14120E+00
rms(prec ) = 0.23370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
1.1244 2.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -90.94550051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.28489199
PAW double counting = 220.36507717 -219.68191499
entropy T*S EENTRO = -0.03498220
eigenvalues EBANDS = -62.94142886
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.53090120 eV
energy without entropy = -15.49591900 energy(sigma->0) = -15.51924047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.5700971E-01 (-0.1560275E-01)
number of electron 6.9999995 magnetization
augmentation part 0.0534688 magnetization
Broyden mixing:
rms(total) = 0.36825E-01 rms(broyden)= 0.36771E-01
rms(prec ) = 0.74177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
1.0414 2.4400 2.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -94.60835289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.71565067
PAW double counting = 272.94063218 -272.27041800
entropy T*S EENTRO = -0.02883819
eigenvalues EBANDS = -59.64552145
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47389149 eV
energy without entropy = -15.44505330 energy(sigma->0) = -15.46427876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2341354E-02 (-0.2193069E-02)
number of electron 6.9999996 magnetization
augmentation part 0.0525693 magnetization
Broyden mixing:
rms(total) = 0.34310E-01 rms(broyden)= 0.34277E-01
rms(prec ) = 0.67200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.2161 2.2161 0.9613 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.47521876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.80421293
PAW double counting = 280.61149270 -279.93322440
entropy T*S EENTRO = -0.03591591
eigenvalues EBANDS = -58.87053559
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47623285 eV
energy without entropy = -15.44031694 energy(sigma->0) = -15.46426088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.9772227E-03 (-0.1889036E-02)
number of electron 6.9999995 magnetization
augmentation part 0.0535840 magnetization
Broyden mixing:
rms(total) = 0.13752E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.38484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
2.9002 2.0428 1.6405 0.9923 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.08919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.77111837
PAW double counting = 275.69576746 -275.01597758
entropy T*S EENTRO = -0.02667188
eigenvalues EBANDS = -59.23520900
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47721007 eV
energy without entropy = -15.45053819 energy(sigma->0) = -15.46831944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4845561E-03 (-0.6430106E-03)
number of electron 6.9999995 magnetization
augmentation part 0.0528917 magnetization
Broyden mixing:
rms(total) = 0.13773E-01 rms(broyden)= 0.13760E-01
rms(prec ) = 0.29060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
2.7259 2.7259 1.8738 1.1531 0.9753 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.58977742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.81073222
PAW double counting = 277.15520905 -276.47624318
entropy T*S EENTRO = -0.03281258
eigenvalues EBANDS = -58.76678979
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47672551 eV
energy without entropy = -15.44391293 energy(sigma->0) = -15.46578799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1368149E-03 (-0.2799871E-03)
number of electron 6.9999995 magnetization
augmentation part 0.0534110 magnetization
Broyden mixing:
rms(total) = 0.92560E-02 rms(broyden)= 0.92387E-02
rms(prec ) = 0.21520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
3.0937 2.9995 1.9203 1.9203 0.9770 0.9770 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.43871387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.79553838
PAW double counting = 274.30827029 -273.62905097
entropy T*S EENTRO = -0.02763432
eigenvalues EBANDS = -58.90822802
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47686233 eV
energy without entropy = -15.44922800 energy(sigma->0) = -15.46765089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2260613E-03 (-0.5910670E-04)
number of electron 6.9999995 magnetization
augmentation part 0.0531750 magnetization
Broyden mixing:
rms(total) = 0.12476E-02 rms(broyden)= 0.12310E-02
rms(prec ) = 0.26579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
3.8065 2.5895 2.2185 1.7915 1.0186 0.9370 0.9370 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.52048731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.80040262
PAW double counting = 274.59791025 -273.91863403
entropy T*S EENTRO = -0.03027838
eigenvalues EBANDS = -58.82850562
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47663627 eV
energy without entropy = -15.44635788 energy(sigma->0) = -15.46654347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1623318E-04 (-0.3528953E-05)
number of electron 6.9999995 magnetization
augmentation part 0.0531132 magnetization
Broyden mixing:
rms(total) = 0.28985E-02 rms(broyden)= 0.28966E-02
rms(prec ) = 0.67199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
3.8605 2.4870 2.3351 1.7620 1.0851 1.0851 1.0513 0.9187 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.55093479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.80325408
PAW double counting = 274.88502558 -274.20592476
entropy T*S EENTRO = -0.03073432
eigenvalues EBANDS = -58.80029448
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47665250 eV
energy without entropy = -15.44591818 energy(sigma->0) = -15.46640773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) : 0.1355971E-04 (-0.6099630E-05)
number of electron 6.9999995 magnetization
augmentation part 0.0532014 magnetization
Broyden mixing:
rms(total) = 0.66866E-03 rms(broyden)= 0.66211E-03
rms(prec ) = 0.15193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
3.9774 2.9329 2.3743 1.8211 1.8211 1.0049 0.9347 0.9271 0.9271 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.53522955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.80235229
PAW double counting = 274.85164492 -274.17253213
entropy T*S EENTRO = -0.02985307
eigenvalues EBANDS = -58.81597759
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47663894 eV
energy without entropy = -15.44678587 energy(sigma->0) = -15.46668792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4100028E-07 (-0.1366332E-06)
number of electron 6.9999995 magnetization
augmentation part 0.0532014 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.35351575
Ewald energy TEWEN = -0.91717634
-Hartree energ DENC = -95.53595877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.80211097
PAW double counting = 274.85933849 -274.18024215
entropy T*S EENTRO = -0.02993568
eigenvalues EBANDS = -58.81490803
atomic energy EATOM = 120.98661678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.47663898 eV
energy without entropy = -15.44670330 energy(sigma->0) = -15.46666042
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -35.7870 2 -40.1009 3 -39.6287 4 -41.9482 5 -39.6367
E-fermi : -5.9810 XC(G=0): -3.5524 alpha+bet : -1.3103
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.8781 2.00000
2 -8.0735 2.00000
3 -6.1660 2.03090
4 -6.0789 1.72865
5 -2.1675 -0.00000
6 0.5014 0.00000
7 1.8111 0.00000
8 2.9362 0.00000
9 3.2974 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -11.8739 2.00000
2 -8.0987 2.00000
3 -6.1676 2.03337
4 -6.0622 1.62852
5 -2.1325 -0.00000
6 0.4977 0.00000
7 1.4984 0.00000
8 2.9844 0.00000
9 3.5471 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -11.8707 2.00000
2 -8.0716 2.00000
3 -6.1661 2.03117
4 -6.1088 1.87347
5 -2.2503 -0.00000
6 0.5770 0.00000
7 1.6088 0.00000
8 2.7890 0.00000
9 3.5576 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -11.8666 2.00000
2 -8.0891 2.00000
3 -6.1672 2.03269
4 -6.0959 1.81642
5 -2.3101 -0.00000
6 0.9804 0.00000
7 1.3629 0.00000
8 2.6629 0.00000
9 3.4262 0.00000
k-point 5 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -11.6804 2.00000
2 -7.9678 2.00000
3 -6.8829 2.00000
4 -5.9140 0.46633
5 -1.9371 -0.00000
6 0.9798 0.00000
7 2.2978 0.00000
8 2.7491 0.00000
9 3.2221 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -11.6779 2.00000
2 -7.9884 2.00000
3 -6.8804 2.00000
4 -5.9059 0.41108
5 -1.9164 -0.00000
6 1.0317 0.00000
7 1.5814 0.00000
8 3.0223 0.00000
9 3.7475 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -11.6749 2.00000
2 -7.9666 2.00000
3 -6.8769 2.00000
4 -5.9434 0.68785
5 -2.0011 -0.00000
6 1.1856 0.00000
7 1.9582 0.00000
8 2.6539 0.00000
9 3.4131 0.00000
k-point 8 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -11.6748 2.00000
2 -7.9666 2.00000
3 -6.8771 2.00000
4 -5.9432 0.68627
5 -1.9993 -0.00000
6 1.1806 0.00000
7 1.9762 0.00000
8 2.6182 0.00000
9 3.4199 0.00000
k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -11.6717 2.00000
2 -7.9812 2.00000
3 -6.8740 2.00000
4 -5.9377 0.64293
5 -2.0397 -0.00000
6 1.3299 0.00000
7 1.9567 0.00000
8 2.3715 0.00000
9 3.4422 0.00000
k-point 10 : 0.5000 -0.3333 0.3333
band No. band energies occupation
1 -11.6718 2.00000
2 -7.9810 2.00000
3 -6.8743 2.00000
4 -5.9375 0.64106
5 -2.0389 -0.00000
6 1.3470 0.00000
7 1.9772 0.00000
8 2.3036 0.00000
9 3.4364 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
6.807 10.393 0.007 0.000 -0.005 0.011 0.000 -0.007
10.393 15.862 0.010 0.000 -0.007 0.017 0.000 -0.011
0.007 0.010 -2.358 -0.000 0.002 -4.055 -0.000 0.002
0.000 0.000 -0.000 -2.351 0.000 -0.000 -4.045 0.000
-0.005 -0.007 0.002 0.000 -2.356 0.002 0.000 -4.054
0.011 0.017 -4.055 -0.000 0.002 -6.775 -0.000 -0.000
0.000 0.000 -0.000 -4.045 0.000 -0.000 -6.761 0.001
-0.007 -0.011 0.002 0.000 -4.054 -0.000 0.001 -6.777
total augmentation occupancy for first ion, spin component: 1
3.396 -0.760 -0.333 -0.016 0.390 0.104 0.006 -0.133
-0.760 0.171 0.060 0.005 -0.109 -0.020 -0.001 0.035
-0.333 0.060 1.112 -0.085 1.733 -0.278 0.021 -0.429
-0.016 0.005 -0.085 3.541 0.009 0.021 -0.802 0.002
0.390 -0.109 1.733 0.009 3.067 -0.430 0.002 -0.769
0.104 -0.020 -0.278 0.021 -0.430 0.070 -0.005 0.106
0.006 -0.001 0.021 -0.802 0.002 -0.005 0.182 -0.001
-0.133 0.035 -0.429 0.002 -0.769 0.106 -0.001 0.193
------------------------ 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 -4.50555 -32.54290 36.13124 26.47567 -1.29401 -0.30853
Hartree 20.01785 13.54928 61.98530 9.53038 -0.41872 0.08956
E(xc) -20.51365 -20.72256 -20.49567 0.15882 -0.00815 -0.00070
Local -51.51067 -17.15999 -139.18243 -36.36613 1.72631 -0.02834
n-local -10.45836 -9.25236 -11.70540 -1.06228 0.05123 -0.05055
augment 0.61461 0.64536 0.60386 -0.02819 0.00146 -0.00016
Kinetic 64.79196 63.55469 73.74405 2.19110 -0.10593 0.37854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2102900 -0.5749742 2.4344599 0.8993739 -0.0478221 0.0798161
in kB -1.9937038 -5.4511785 23.0804718 8.5267266 -0.4533890 0.7567155
external PRESSURE = 5.2118632 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
-----------------------------------------------------------------------------------------------
0.163E+02 -.111E+02 -.606E+00 -.137E+02 0.745E+01 0.509E+00 -.105E+01 0.270E+01 0.438E-01 -.392E-02 0.260E-04 0.131E-03
0.240E+02 0.207E+02 -.112E+01 -.283E+02 -.237E+02 0.135E+01 0.312E+01 0.294E+01 -.169E+00 -.177E-02 -.726E-03 0.359E-04
-.214E+02 -.563E+01 -.200E+02 0.243E+02 0.681E+01 0.246E+02 -.303E+01 -.686E+00 -.296E+01 0.984E-03 0.518E-03 0.682E-03
0.391E+01 -.286E+01 0.581E-01 -.389E+01 0.283E+01 -.622E-01 0.569E-01 -.269E-01 0.186E-02 -.368E-03 0.268E-03 -.138E-05
-.192E+02 -.546E+01 0.215E+02 0.216E+02 0.664E+01 -.264E+02 -.277E+01 -.664E+00 0.324E+01 0.826E-03 0.532E-03 -.741E-03
-----------------------------------------------------------------------------------------------
0.367E+01 -.427E+01 -.156E+00 0.355E-14 0.266E-14 0.355E-14 -.367E+01 0.427E+01 0.158E+00 -.426E-02 0.617E-03 0.107E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.39753 2.53757 1.82057 1.557172 -0.899516 -0.053514
3.52039 1.77639 1.86747 -1.153076 -0.052060 0.064463
5.15764 2.74566 2.67099 -0.164972 0.494114 1.676224
1.99528 4.53110 1.76062 0.082417 -0.063381 -0.002781
5.07666 2.73997 0.90452 -0.321541 0.520843 -1.684392
-----------------------------------------------------------------------------------
total drift: -0.001805 -0.002679 0.002615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15.4766389821 eV
energy without entropy= -15.4467033019 energy(sigma->0) = -15.46666042
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.4 %
volume of typ 2: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.475 0.796 0.019 1.289
2 0.160 0.001 0.000 0.161
3 0.163 0.001 0.000 0.165
4 0.092 0.000 0.000 0.092
5 0.164 0.001 0.000 0.165
--------------------------------------------------
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): 17.284
User time (sec): 13.937
System time (sec): 3.347
Elapsed time (sec): 21.898
Maximum memory used (kb): 473840.
Average memory used (kb): N/A
Minor page faults: 113394
Major page faults: 0
Voluntary context switches: 14991