./Stage_1/OUTCAR.out output for 263: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.13 11:28:28
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 0.250 0.250 0.250-
2 0.750 0.750 0.750-
3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53
4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66
5 0.756 0.244 0.244- 3 2.53 4 2.66
6 0.244 0.756 0.756- 3 2.53 4 2.66
7 0.244 0.244 0.756- 3 2.53 4 2.66
8 0.756 0.756 0.244- 3 2.53 4 2.66
9 0.244 0.756 0.244- 3 2.53 4 2.66
10 0.756 0.244 0.756- 3 2.53 4 2.66
LATTYP: Found a face centered cubic cell.
ALAT = 10.3890257600
Lattice vectors:
A1 = ( 0.0000000000, 5.1945128800, 5.1945128800)
A2 = ( 5.1945128800, 0.0000000000, 5.1945128800)
A3 = ( 5.1945128800, 5.1945128800, 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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The magnetic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 8.000000
0.333333 0.333333 0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.032085 0.032085 0.032085 8.000000
0.000000 0.000000 0.064170 6.000000
0.064170 -0.064170 0.000000 12.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5014
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.79, 6.79, 6.79 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.58, 13.58, 13.58 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 = 2 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.70 9.70 9.70*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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 =****** mass= -0.123E-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 = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.03 189.17
Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124
Thomas-Fermi vector in A = 2.231827
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
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 22
reciprocal 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 : 262.47
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03208514 0.03208514 0.03208514 0.296
0.00000000 0.00000000 0.06417028 0.222
0.06417028 -0.06417028 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.296
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
position of ions in cartesian coordinates (Angst):
2.59725644 2.59725644 2.59725644
7.79176932 7.79176932 7.79176932
0.00000000 0.00000000 0.00000000
5.19451288 5.19451288 5.19451288
2.53390146 5.19451288 5.19451288
7.85512430 5.19451288 5.19451288
5.19451288 5.19451288 2.53390146
5.19451288 5.19451288 7.85512430
5.19451288 2.53390146 5.19451288
5.19451288 7.85512430 5.19451288
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2733
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2695
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2690
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2708
maximum and minimum number of plane-waves per node : 2733 2690
maximum number of plane-waves: 2733
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
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 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 40258. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 6780. kBytes
fftplans : 255. kBytes
grid : 2544. kBytes
one-center: 311. kBytes
wavefun : 368. kBytes
INWAV: cpu time 0.0000: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization 0.0010000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 283 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.271
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0013: real time 0.0013
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0131: real time 0.0151
SETDIJ: cpu time 0.0056: real time 0.0063
EDDAV: cpu time 0.3613: real time 0.3656
--------------------------------------------
LOOP: cpu time 0.3817: real time 0.3895
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2686722E+03 (-0.2927084E+04)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.37068228
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = -0.00241494
eigenvalues EBANDS = -124.69964750
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.67221501 eV
energy without entropy = 268.67462995 energy(sigma->0) = 268.67301999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.5019: real time 0.5044
--------------------------------------------
LOOP: cpu time 0.5005: real time 0.5024
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2960917E+03 (-0.2957654E+03)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.37068228
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = 0.00417889
eigenvalues EBANDS = -420.79795406
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.41949771 eV
energy without entropy = -27.42367661 energy(sigma->0) = -27.42089068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.4020: real time 0.4036
--------------------------------------------
LOOP: cpu time 0.4020: real time 0.4035
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5796904E+01 (-0.5796711E+01)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.37068228
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = 0.00490416
eigenvalues EBANDS = -426.59558362
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.21640201 eV
energy without entropy = -33.22130617 energy(sigma->0) = -33.21803673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.8335: real time 0.8363
--------------------------------------------
LOOP: cpu time 0.8335: real time 0.8363
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2929701E-01 (-0.2929699E-01)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.37068228
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = 0.00489963
eigenvalues EBANDS = -426.62487610
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.24569902 eV
energy without entropy = -33.25059865 energy(sigma->0) = -33.24733223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.3654: real time 0.3668
CHARGE: cpu time 0.0141: real time 0.0143
MIXING: cpu time 0.0012: real time 0.0018
--------------------------------------------
LOOP: cpu time 0.3803: real time 0.3825
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5519506E-05 (-0.5519741E-05)
number of electron 83.9999995 magnetization 0.0002762
augmentation part 2.5792869 magnetization 0.0002343
Broyden mixing:
rms(total) = 0.11379E+01 rms(broyden)= 0.11377E+01
rms(prec ) = 0.15267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.37068228
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = 0.00489963
eigenvalues EBANDS = -426.62488163
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.24570454 eV
energy without entropy = -33.25060417 energy(sigma->0) = -33.24733775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0099: real time 0.0101
SETDIJ: cpu time 0.0042: real time 0.0042
EDDAV: cpu time 0.6454: real time 0.6474
CHARGE: cpu time 0.0108: real time 0.0111
MIXING: cpu time 0.0002: real time 0.0002
--------------------------------------------
LOOP: cpu time 0.6706: real time 0.6730
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1427610E+01 (-0.4998629E+00)
number of electron 83.9999994 magnetization 0.0000485
augmentation part 2.8469758 magnetization 0.0000790
Broyden mixing:
rms(total) = 0.79251E+00 rms(broyden)= 0.79241E+00
rms(prec ) = 0.87419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
1.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.83564895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.62091323
PAW double counting = 5898.10881917 -5828.08001406
entropy T*S EENTRO = 0.00355778
eigenvalues EBANDS = -427.26529838
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.81809491 eV
energy without entropy = -31.82165269 energy(sigma->0) = -31.81928084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0061: real time 0.0063
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.8346: real time 0.8370
CHARGE: cpu time 0.0116: real time 0.0118
MIXING: cpu time 0.0003: real time 0.0007
--------------------------------------------
LOOP: cpu time 0.8567: real time 0.8599
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1261318E+00 (-0.7332976E-01)
number of electron 83.9999992 magnetization -0.0000271
augmentation part 2.8625538 magnetization 0.0001143
Broyden mixing:
rms(total) = 0.39017E+00 rms(broyden)= 0.39011E+00
rms(prec ) = 0.41172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
1.0864 2.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.93278102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.39300366
PAW double counting = 6676.82237384 -6606.54896333
entropy T*S EENTRO = 0.00351877
eigenvalues EBANDS = -425.05869133
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69196310 eV
energy without entropy = -31.69548187 energy(sigma->0) = -31.69313602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0062: real time 0.0064
SETDIJ: cpu time 0.0039: real time 0.0040
EDDAV: cpu time 0.7563: real time 0.7585
CHARGE: cpu time 0.0107: real time 0.0110
MIXING: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 0.7774: real time 0.7801
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1567508E-02 (-0.6701244E-02)
number of electron 83.9999992 magnetization 0.0000522
augmentation part 2.8489656 magnetization 0.0004419
Broyden mixing:
rms(total) = 0.41508E-01 rms(broyden)= 0.41490E-01
rms(prec ) = 0.51011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.4173 1.0056 1.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.42996289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.66104245
PAW double counting = 7298.39016139 -7228.49022482
entropy T*S EENTRO = 0.00351718
eigenvalues EBANDS = -425.45764022
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69353060 eV
energy without entropy = -31.69704778 energy(sigma->0) = -31.69470300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0061: real time 0.0063
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.5215: real time 0.5229
CHARGE: cpu time 0.0108: real time 0.0111
MIXING: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 0.5426: real time 0.5445
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8876324E-03 (-0.4384889E-03)
number of electron 83.9999992 magnetization -0.0000591
augmentation part 2.8492594 magnetization -0.0001328
Broyden mixing:
rms(total) = 0.15758E-01 rms(broyden)= 0.15758E-01
rms(prec ) = 0.20020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
2.4022 1.3586 1.0385 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.88394421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.64827848
PAW double counting = 7334.77034614 -7264.99908575
entropy T*S EENTRO = 0.00351822
eigenvalues EBANDS = -425.86310741
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69441824 eV
energy without entropy = -31.69793646 energy(sigma->0) = -31.69559098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0061: real time 0.0063
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.6855: real time 0.6875
CHARGE: cpu time 0.0107: real time 0.0110
MIXING: cpu time 0.0004: real time 0.0010
--------------------------------------------
LOOP: cpu time 0.7067: real time 0.7097
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3925634E-03 (-0.3872241E-04)
number of electron 83.9999992 magnetization -0.0000112
augmentation part 2.8491155 magnetization -0.0000266
Broyden mixing:
rms(total) = 0.84973E-02 rms(broyden)= 0.84969E-02
rms(prec ) = 0.11033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.4433 1.9091 1.2858 1.0024 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.84143097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.65285949
PAW double counting = 7335.66271179 -7265.93246736
entropy T*S EENTRO = 0.00351838
eigenvalues EBANDS = -425.86957844
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69481080 eV
energy without entropy = -31.69832918 energy(sigma->0) = -31.69598359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0063: real time 0.0064
SETDIJ: cpu time 0.0039: real time 0.0039
EDDAV: cpu time 0.6515: real time 0.6534
CHARGE: cpu time 0.0107: real time 0.0110
MIXING: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 0.6728: real time 0.6752
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2761378E-03 (-0.2223045E-04)
number of electron 83.9999992 magnetization 0.0000293
augmentation part 2.8496271 magnetization 0.0000653
Broyden mixing:
rms(total) = 0.35976E-02 rms(broyden)= 0.35974E-02
rms(prec ) = 0.45788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
2.4038 2.4038 1.3467 1.0177 0.7909 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.89333392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.66228234
PAW double counting = 7331.89189548 -7262.19956610
entropy T*S EENTRO = 0.00351826
eigenvalues EBANDS = -425.78945929
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69508694 eV
energy without entropy = -31.69860520 energy(sigma->0) = -31.69625969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0063: real time 0.0065
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.8121: real time 0.8145
CHARGE: cpu time 0.0113: real time 0.0116
MIXING: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 0.8342: real time 0.8370
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4663771E-04 (-0.4070360E-05)
number of electron 83.9999992 magnetization -0.0000082
augmentation part 2.8497983 magnetization -0.0000155
Broyden mixing:
rms(total) = 0.14020E-02 rms(broyden)= 0.14019E-02
rms(prec ) = 0.18459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
2.4991 2.4991 1.3675 1.0902 0.8673 0.8673 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.98993330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.66862984
PAW double counting = 7327.37284972 -7257.68861530
entropy T*S EENTRO = 0.00351808
eigenvalues EBANDS = -425.69115892
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69513357 eV
energy without entropy = -31.69865165 energy(sigma->0) = -31.69630627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0062: real time 0.0064
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.6206: real time 0.6224
CHARGE: cpu time 0.0105: real time 0.0108
MIXING: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 0.6417: real time 0.6440
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1173542E-04 (-0.8977920E-06)
number of electron 83.9999992 magnetization -0.0000063
augmentation part 2.8497440 magnetization -0.0000034
Broyden mixing:
rms(total) = 0.66451E-03 rms(broyden)= 0.66433E-03
rms(prec ) = 0.81488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.5841 2.5841 1.4448 1.4448 1.0453 1.0453 0.7100 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.02688592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.67144336
PAW double counting = 7326.50874909 -7256.82758203
entropy T*S EENTRO = 0.00351807
eigenvalues EBANDS = -425.65396419
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69514531 eV
energy without entropy = -31.69866338 energy(sigma->0) = -31.69631800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0061: real time 0.0063
SETDIJ: cpu time 0.0040: real time 0.0040
EDDAV: cpu time 0.7441: real time 0.7463
--------------------------------------------
LOOP: cpu time 0.7545: real time 0.7571
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1430078E-05 (-0.1670620E-06)
number of electron 83.9999992 magnetization -0.0000063
augmentation part 2.8497440 magnetization -0.0000034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.03930825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.67251508
PAW double counting = 7326.57171760 -7256.88999665
entropy T*S EENTRO = 0.00351808
eigenvalues EBANDS = -425.64316891
atomic energy EATOM = 6183.39884060
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.69514674 eV
energy without entropy = -31.69866482 energy(sigma->0) = -31.69631943
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.7563 2 -47.7563 3 -98.7646 4 -75.0820 5 -92.7507
6 -92.7507 7 -92.7507 8 -92.7507 9 -92.7507 10 -92.7507
E-fermi : 1.9143 XC(G=0): -8.6492 alpha+bet : -9.0124
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0434 1.00000
2 -18.0212 1.00000
3 -12.9340 1.00000
4 -12.9340 1.00000
5 -12.8229 1.00000
6 -12.2815 1.00000
7 -12.2815 1.00000
8 -12.2815 1.00000
9 -11.9700 1.00000
10 -11.9700 1.00000
11 -11.9700 1.00000
12 -11.1763 1.00000
13 -11.1763 1.00000
14 -5.0992 1.00000
15 -5.0992 1.00000
16 -5.0992 1.00000
17 -4.9513 1.00000
18 -4.9513 1.00000
19 -4.9513 1.00000
20 -4.4890 1.00000
21 -2.0015 1.00000
22 -2.0015 1.00000
23 -2.0014 1.00000
24 -1.6127 1.00000
25 -1.6127 1.00000
26 -1.1257 1.00000
27 -1.1257 1.00000
28 -1.1257 1.00000
29 -0.0023 1.00000
30 -0.0023 1.00000
31 -0.0022 1.00000
32 0.2056 1.00000
33 0.2056 1.00000
34 0.2056 1.00000
35 0.3066 1.00000
36 0.3068 1.00000
37 0.3068 1.00000
38 0.6302 1.00000
39 0.6302 1.00000
40 0.6303 1.00000
41 1.7472 0.99860
42 1.7472 0.99860
43 2.6475 -0.00000
44 6.8510 -0.00000
45 6.8510 -0.00000
46 6.8510 -0.00000
47 6.9054 -0.00000
48 7.1565 -0.00000
49 7.1565 -0.00000
50 8.3892 0.00000
51 8.3892 0.00000
52 8.3892 0.00000
53 8.5891 0.00000
54 9.2674 0.00000
55 9.5075 0.00000
56 9.5075 0.00000
57 9.5075 0.00000
58 10.2979 0.00000
59 10.2979 0.00000
60 12.1534 0.00000
61 12.1534 0.00000
62 12.1534 0.00000
63 12.4561 0.00000
64 12.4561 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.0365 1.00000
2 -18.0254 1.00000
3 -12.9470 1.00000
4 -12.9470 1.00000
5 -12.7436 1.00000
6 -12.4062 1.00000
7 -12.2540 1.00000
8 -12.2540 1.00000
9 -11.9699 1.00000
10 -11.9699 1.00000
11 -11.9696 1.00000
12 -11.1989 1.00000
13 -11.1989 1.00000
14 -5.0225 1.00000
15 -5.0225 1.00000
16 -4.9444 1.00000
17 -4.9444 1.00000
18 -4.9266 1.00000
19 -4.8533 1.00000
20 -4.1253 1.00000
21 -2.5522 1.00000
22 -2.2952 1.00000
23 -2.2952 1.00000
24 -1.2125 1.00000
25 -1.0754 1.00000
26 -1.0754 1.00000
27 -0.9540 1.00000
28 -0.9539 1.00000
29 -0.5753 1.00000
30 -0.3703 1.00000
31 -0.3702 1.00000
32 0.1348 1.00000
33 0.1641 1.00000
34 0.1642 1.00000
35 0.2554 1.00000
36 0.3432 1.00000
37 0.3433 1.00000
38 0.4357 1.00000
39 0.4358 1.00000
40 0.4684 1.00000
41 1.2991 1.00006
42 1.2991 1.00006
43 3.8238 -0.00000
44 6.2153 -0.00000
45 7.7264 0.00000
46 7.8247 0.00000
47 7.8248 0.00000
48 7.9292 0.00000
49 7.9292 0.00000
50 8.3779 0.00000
51 8.9521 0.00000
52 8.9522 0.00000
53 9.1204 0.00000
54 9.4670 0.00000
55 9.4707 0.00000
56 9.4707 0.00000
57 10.1807 0.00000
58 10.1808 0.00000
59 10.3864 0.00000
60 10.8809 0.00000
61 11.6442 0.00000
62 11.6806 0.00000
63 11.6806 0.00000
64 12.1837 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0360 1.00000
2 -18.0250 1.00000
3 -12.9972 1.00000
4 -12.9320 1.00000
5 -12.7189 1.00000
6 -12.2980 1.00000
7 -12.2928 1.00000
8 -12.2928 1.00000
9 -11.9698 1.00000
10 -11.9698 1.00000
11 -11.9697 1.00000
12 -11.2694 1.00000
13 -11.1738 1.00000
14 -4.9966 1.00000
15 -4.9966 1.00000
16 -4.8994 1.00000
17 -4.8965 1.00000
18 -4.8965 1.00000
19 -4.8775 1.00000
20 -4.1497 1.00000
21 -2.3849 1.00000
22 -1.9772 1.00000
23 -1.9771 1.00000
24 -1.6159 1.00000
25 -1.4023 1.00000
26 -1.0447 1.00000
27 -1.0066 1.00000
28 -1.0066 1.00000
29 -0.4783 1.00000
30 -0.3240 1.00000
31 -0.3239 1.00000
32 -0.1577 1.00000
33 0.0516 1.00000
34 0.0517 1.00000
35 0.0997 1.00000
36 0.1322 1.00000
37 0.1323 1.00000
38 0.4416 1.00000
39 0.5997 1.00000
40 0.5998 1.00000
41 0.6164 1.00000
42 1.7459 1.00008
43 4.3987 -0.00000
44 7.3637 0.00000
45 7.7470 0.00000
46 7.7470 0.00000
47 7.8457 0.00000
48 8.0501 0.00000
49 8.3533 0.00000
50 8.7042 0.00000
51 8.7087 0.00000
52 9.3115 0.00000
53 9.3115 0.00000
54 9.4202 0.00000
55 9.5600 0.00000
56 9.7886 0.00000
57 9.7886 0.00000
58 9.8699 0.00000
59 10.7267 0.00000
60 10.9035 0.00000
61 10.9739 0.00000
62 11.3405 0.00000
63 11.3405 0.00000
64 11.9839 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0302 1.00000
2 -18.0301 1.00000
3 -12.9898 1.00000
4 -12.9461 1.00000
5 -12.6871 1.00000
6 -12.3680 1.00000
7 -12.2888 1.00000
8 -12.2596 1.00000
9 -11.9698 1.00000
10 -11.9696 1.00000
11 -11.9696 1.00000
12 -11.2580 1.00000
13 -11.1975 1.00000
14 -4.9532 1.00000
15 -4.9344 1.00000
16 -4.9122 1.00000
17 -4.8977 1.00000
18 -4.8633 1.00000
19 -4.8533 1.00000
20 -3.9976 1.00000
21 -2.5411 1.00000
22 -2.2923 1.00000
23 -1.8669 1.00000
24 -1.4047 1.00000
25 -1.2906 1.00000
26 -1.1497 1.00000
27 -1.0126 1.00000
28 -0.9083 1.00000
29 -0.5199 1.00000
30 -0.4848 1.00000
31 -0.4166 1.00000
32 -0.2554 1.00000
33 -0.1832 1.00000
34 0.0068 1.00000
35 0.1212 1.00000
36 0.1574 1.00000
37 0.2534 1.00000
38 0.4165 1.00000
39 0.5692 1.00000
40 0.5983 1.00000
41 0.7987 1.00000
42 1.3225 1.00012
43 4.9978 -0.00000
44 6.3793 -0.00000
45 8.2796 0.00000
46 8.4409 0.00000
47 8.7204 0.00000
48 8.7633 0.00000
49 8.7835 0.00000
50 8.9433 0.00000
51 9.0810 0.00000
52 9.1882 0.00000
53 9.3871 0.00000
54 9.4700 0.00000
55 9.4713 0.00000
56 9.5237 0.00000
57 9.6688 0.00000
58 10.0279 0.00000
59 10.3406 0.00000
60 10.5089 0.00000
61 10.5094 0.00000
62 10.5762 0.00000
63 11.4798 0.00000
64 11.5440 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0434 1.00000
2 -18.0212 1.00000
3 -12.9340 1.00000
4 -12.9340 1.00000
5 -12.8230 1.00000
6 -12.2816 1.00000
7 -12.2816 1.00000
8 -12.2816 1.00000
9 -11.9700 1.00000
10 -11.9700 1.00000
11 -11.9700 1.00000
12 -11.1763 1.00000
13 -11.1763 1.00000
14 -5.0992 1.00000
15 -5.0992 1.00000
16 -5.0992 1.00000
17 -4.9513 1.00000
18 -4.9513 1.00000
19 -4.9513 1.00000
20 -4.4889 1.00000
21 -2.0015 1.00000
22 -2.0015 1.00000
23 -2.0014 1.00000
24 -1.6127 1.00000
25 -1.6127 1.00000
26 -1.1257 1.00000
27 -1.1257 1.00000
28 -1.1257 1.00000
29 -0.0023 1.00000
30 -0.0023 1.00000
31 -0.0022 1.00000
32 0.2056 1.00000
33 0.2056 1.00000
34 0.2056 1.00000
35 0.3066 1.00000
36 0.3068 1.00000
37 0.3068 1.00000
38 0.6302 1.00000
39 0.6302 1.00000
40 0.6303 1.00000
41 1.7472 0.99859
42 1.7472 0.99859
43 2.6475 -0.00000
44 6.8510 -0.00000
45 6.8510 -0.00000
46 6.8510 -0.00000
47 6.9054 -0.00000
48 7.1565 -0.00000
49 7.1565 -0.00000
50 8.3892 0.00000
51 8.3892 0.00000
52 8.3892 0.00000
53 8.5891 0.00000
54 9.2674 0.00000
55 9.5075 0.00000
56 9.5075 0.00000
57 9.5075 0.00000
58 10.2979 0.00000
59 10.2979 0.00000
60 12.1534 0.00000
61 12.1534 0.00000
62 12.1534 0.00000
63 12.4561 0.00000
64 12.4561 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.0365 1.00000
2 -18.0254 1.00000
3 -12.9470 1.00000
4 -12.9470 1.00000
5 -12.7436 1.00000
6 -12.4062 1.00000
7 -12.2540 1.00000
8 -12.2540 1.00000
9 -11.9699 1.00000
10 -11.9699 1.00000
11 -11.9696 1.00000
12 -11.1989 1.00000
13 -11.1989 1.00000
14 -5.0225 1.00000
15 -5.0225 1.00000
16 -4.9444 1.00000
17 -4.9444 1.00000
18 -4.9266 1.00000
19 -4.8533 1.00000
20 -4.1253 1.00000
21 -2.5522 1.00000
22 -2.2952 1.00000
23 -2.2952 1.00000
24 -1.2125 1.00000
25 -1.0754 1.00000
26 -1.0754 1.00000
27 -0.9540 1.00000
28 -0.9539 1.00000
29 -0.5753 1.00000
30 -0.3703 1.00000
31 -0.3702 1.00000
32 0.1348 1.00000
33 0.1641 1.00000
34 0.1642 1.00000
35 0.2554 1.00000
36 0.3431 1.00000
37 0.3433 1.00000
38 0.4357 1.00000
39 0.4358 1.00000
40 0.4684 1.00000
41 1.2991 1.00006
42 1.2991 1.00006
43 3.8238 -0.00000
44 6.2153 -0.00000
45 7.7264 0.00000
46 7.8247 0.00000
47 7.8247 0.00000
48 7.9292 0.00000
49 7.9292 0.00000
50 8.3779 0.00000
51 8.9521 0.00000
52 8.9522 0.00000
53 9.1204 0.00000
54 9.4669 0.00000
55 9.4706 0.00000
56 9.4707 0.00000
57 10.1807 0.00000
58 10.1807 0.00000
59 10.3864 0.00000
60 10.8809 0.00000
61 11.6442 0.00000
62 11.6806 0.00000
63 11.6806 0.00000
64 12.1837 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0360 1.00000
2 -18.0250 1.00000
3 -12.9972 1.00000
4 -12.9320 1.00000
5 -12.7189 1.00000
6 -12.2980 1.00000
7 -12.2928 1.00000
8 -12.2928 1.00000
9 -11.9698 1.00000
10 -11.9698 1.00000
11 -11.9696 1.00000
12 -11.2694 1.00000
13 -11.1739 1.00000
14 -4.9966 1.00000
15 -4.9966 1.00000
16 -4.8995 1.00000
17 -4.8965 1.00000
18 -4.8965 1.00000
19 -4.8775 1.00000
20 -4.1496 1.00000
21 -2.3848 1.00000
22 -1.9772 1.00000
23 -1.9771 1.00000
24 -1.6159 1.00000
25 -1.4023 1.00000
26 -1.0446 1.00000
27 -1.0066 1.00000
28 -1.0066 1.00000
29 -0.4783 1.00000
30 -0.3240 1.00000
31 -0.3239 1.00000
32 -0.1577 1.00000
33 0.0516 1.00000
34 0.0517 1.00000
35 0.0997 1.00000
36 0.1322 1.00000
37 0.1323 1.00000
38 0.4416 1.00000
39 0.5997 1.00000
40 0.5998 1.00000
41 0.6164 1.00000
42 1.7459 1.00007
43 4.3987 -0.00000
44 7.3636 0.00000
45 7.7470 0.00000
46 7.7470 0.00000
47 7.8457 0.00000
48 8.0501 0.00000
49 8.3533 0.00000
50 8.7042 0.00000
51 8.7087 0.00000
52 9.3115 0.00000
53 9.3115 0.00000
54 9.4201 0.00000
55 9.5600 0.00000
56 9.7886 0.00000
57 9.7886 0.00000
58 9.8699 0.00000
59 10.7266 0.00000
60 10.9035 0.00000
61 10.9739 0.00000
62 11.3405 0.00000
63 11.3405 0.00000
64 11.9840 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0302 1.00000
2 -18.0301 1.00000
3 -12.9898 1.00000
4 -12.9461 1.00000
5 -12.6872 1.00000
6 -12.3681 1.00000
7 -12.2888 1.00000
8 -12.2596 1.00000
9 -11.9698 1.00000
10 -11.9696 1.00000
11 -11.9696 1.00000
12 -11.2580 1.00000
13 -11.1975 1.00000
14 -4.9532 1.00000
15 -4.9344 1.00000
16 -4.9122 1.00000
17 -4.8978 1.00000
18 -4.8633 1.00000
19 -4.8533 1.00000
20 -3.9976 1.00000
21 -2.5411 1.00000
22 -2.2923 1.00000
23 -1.8669 1.00000
24 -1.4047 1.00000
25 -1.2906 1.00000
26 -1.1497 1.00000
27 -1.0126 1.00000
28 -0.9083 1.00000
29 -0.5199 1.00000
30 -0.4848 1.00000
31 -0.4166 1.00000
32 -0.2555 1.00000
33 -0.1832 1.00000
34 0.0068 1.00000
35 0.1212 1.00000
36 0.1574 1.00000
37 0.2534 1.00000
38 0.4164 1.00000
39 0.5692 1.00000
40 0.5983 1.00000
41 0.7987 1.00000
42 1.3225 1.00012
43 4.9978 -0.00000
44 6.3792 -0.00000
45 8.2796 0.00000
46 8.4409 0.00000
47 8.7204 0.00000
48 8.7632 0.00000
49 8.7835 0.00000
50 8.9433 0.00000
51 9.0810 0.00000
52 9.1882 0.00000
53 9.3871 0.00000
54 9.4700 0.00000
55 9.4713 0.00000
56 9.5237 0.00000
57 9.6688 0.00000
58 10.0279 0.00000
59 10.3406 0.00000
60 10.5089 0.00000
61 10.5094 0.00000
62 10.5762 0.00000
63 11.4799 0.00000
64 11.5440 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.256 -4.522 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.522 1.190 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.849 -0.000 -0.000 -2.171 0.000 0.000
0.000 -0.000 -0.000 1.849 -0.000 0.000 -2.171 0.000
0.000 -0.000 -0.000 -0.000 1.849 0.000 0.000 -2.171
-0.000 0.000 -2.171 0.000 0.000 2.484 -0.000 -0.000
-0.000 0.000 0.000 -2.171 0.000 -0.000 2.484 -0.000
-0.000 0.000 0.000 0.000 -2.171 -0.000 -0.000 2.484
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
17.256 -4.522 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.522 1.190 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.849 -0.000 -0.000 -2.171 0.000 0.000
0.000 -0.000 -0.000 1.849 -0.000 0.000 -2.171 0.000
0.000 -0.000 -0.000 -0.000 1.849 0.000 0.000 -2.171
-0.000 0.000 -2.171 0.000 0.000 2.484 -0.000 -0.000
-0.000 0.000 0.000 -2.171 0.000 -0.000 2.484 -0.000
-0.000 0.000 0.000 0.000 -2.171 -0.000 -0.000 2.484
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
2.039 0.061 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.061 0.134 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 2.028 -0.000 -0.000 0.009 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 2.028 0.000 0.000 0.009 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 2.028 0.000 0.000 0.009 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.009 -0.000 0.000 0.010 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.009 -0.000 -0.000 0.010 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.009 0.000 0.000 0.010 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.007 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.007 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.005 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.007 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.005
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0107: real time 0.0108
FORLOC: cpu time 0.0004: real time 0.0008
FORNL : cpu time 0.0221: real time 0.0222
STRESS: cpu time 0.1328: real time 0.1333
FORCOR: cpu time 0.0053: real time 0.0053
FORHAR: cpu time 0.0011: real time 0.0011
MIXING: cpu time 0.0005: real time 0.0005
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 218.27461 218.27461 218.27461
Ewald -1538.35073 -1538.35073 -1538.35073 -0.00000 -0.00000 -0.00000
Hartree 546.01765 546.01765 546.01765 0.00000 0.00000 0.00000
E(xc) -350.17762 -350.17762 -350.17762 0.00037 0.00037 0.00037
Local -697.59499 -697.59499 -697.59497 0.00569 0.00570 0.00570
n-local 532.92155 532.92162 529.11738 1.66356 -0.71653 0.71717
augment 107.64986 107.64986 107.64986 -0.00090 -0.00090 -0.00090
Kinetic 1188.51163 1188.51155 1177.05388 5.40190 -2.29196 2.30431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.1646588 2.1646588 2.1646588 0.0000000 0.0000000 -0.0000000
in kB 12.3718762 12.3718762 12.3718762 0.0000000 0.0000000 -0.0000000
external PRESSURE = 12.3718762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E-05 0.289E-05 0.313E-05 -.819E-14 0.766E-14 -.327E-14 -.152E-17 -.108E-17 -.127E-17 0.158E-07 0.158E-07 0.158E-07
-.289E-05 -.289E-05 -.313E-05 0.874E-14 -.622E-14 0.968E-14 0.119E-17 0.108E-17 0.115E-17 -.158E-07 -.158E-07 -.158E-07
-.466E-13 -.850E-13 0.207E-13 0.295E-13 0.000E+00 0.290E-13 -.165E-23 0.372E-23 0.186E-23 -.336E-14 0.715E-13 0.461E-14
0.210E-11 0.471E-12 0.137E-11 -.152E-13 0.284E-13 0.423E-13 0.000E+00 0.000E+00 0.000E+00 0.469E-13 0.659E-13 0.466E-13
-.554E+02 0.302E-03 0.308E-03 0.562E+02 -.311E-14 -.107E-15 -.792E+00 0.434E-18 -.867E-17 -.259E-03 0.103E-08 0.103E-08
0.554E+02 -.302E-03 -.308E-03 -.562E+02 0.711E-14 -.389E-14 0.792E+00 -.434E-18 -.347E-17 0.259E-03 -.103E-08 -.103E-08
0.308E-03 0.308E-03 -.554E+02 0.163E-14 -.178E-14 0.562E+02 0.867E-18 -.434E-17 -.792E+00 0.103E-08 0.103E-08 -.259E-03
-.308E-03 -.308E-03 0.554E+02 -.463E-14 -.444E-15 -.562E+02 0.954E-17 -.867E-18 0.792E+00 -.103E-08 -.103E-08 0.259E-03
0.302E-03 -.554E+02 0.308E-03 -.613E-15 0.562E+02 -.446E-14 0.000E+00 -.792E+00 0.694E-17 0.103E-08 -.259E-03 0.103E-08
-.302E-03 0.554E+02 -.308E-03 -.163E-14 -.562E+02 0.398E-14 0.000E+00 0.792E+00 0.867E-17 -.103E-08 0.259E-03 -.103E-08
-----------------------------------------------------------------------------------------------
-.798E-12 -.350E-11 0.428E-11 -.525E-14 0.711E-14 -.479E-15 -.101E-15 -.111E-15 0.127E-15 0.479E-13 0.910E-13 0.128E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59726 2.59726 2.59726 -0.000000 -0.000000 -0.000000
7.79177 7.79177 7.79177 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.19451 5.19451 5.19451 -0.000000 0.000000 -0.000000
2.53390 5.19451 5.19451 -0.041430 0.000000 -0.000000
7.85512 5.19451 5.19451 0.041430 0.000000 -0.000000
5.19451 5.19451 2.53390 0.000000 0.000000 -0.041430
5.19451 5.19451 7.85512 0.000000 0.000000 0.041430
5.19451 2.53390 5.19451 0.000000 -0.041430 -0.000000
5.19451 7.85512 5.19451 0.000000 0.041430 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.6951467404 eV
energy without entropy= -31.6986648198 energy(sigma->0) = -31.69631943
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0104: real time 0.0104
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 9.1583: real time 9.2019
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.8 %
volume of typ 2: 4.5 %
volume of typ 3: 3.6 %
volume of typ 4: 8.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.994 5.856 0.235 8.085
2 1.994 5.856 0.235 8.085
3 0.629 0.540 9.926 11.095
4 0.162 0.130 9.089 9.381
5 1.326 2.849 0.008 4.183
6 1.326 2.849 0.008 4.183
7 1.326 2.819 0.008 4.154
8 1.326 2.819 0.008 4.154
9 1.326 2.849 0.008 4.184
10 1.326 2.849 0.008 4.184
--------------------------------------------------
tot 12.74 29.42 19.54 61.69
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 -0.000 0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 -0.00
total amount of memory used by VASP MPI-rank0 40258. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 6780. kBytes
fftplans : 255. kBytes
grid : 2544. kBytes
one-center: 311. kBytes
wavefun : 368. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 10.043
User time (sec): 9.771
System time (sec): 0.272
Elapsed time (sec): 10.557
Maximum memory used (kb): 346328.
Average memory used (kb): 0.
Minor page faults: 69154
Major page faults: 172
Voluntary context switches: 1428