vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.31 00:27:22
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 249.844
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 100
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.34 1.46 1.14
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Br 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 Bi_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 Br 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
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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 2 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0636 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
POSCAR: (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_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- 5 3.95 7 3.95 9 3.95 6 3.95 7 3.95 10 3.95 6 3.95 8 3.95
9 3.95 5 3.95 8 3.95 10 3.95 2 5.58 2 5.58 2 5.58 2 5.58
2 0.750 0.750 0.750- 6 3.95 7 3.95 9 3.95 5 3.95 7 3.95 10 3.95 5 3.95 8 3.95
9 3.95 6 3.95 8 3.95 10 3.95 1 5.58 1 5.58 1 5.58 1 5.58
3 0.500 0.500 0.500- 5 2.74 6 2.74 7 2.74 8 2.74 9 2.74 10 2.74
4 0.000 0.000 0.000- 5 2.84 6 2.84 7 2.84 8 2.84 9 2.84 10 2.84
5 0.746 0.254 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
6 0.254 0.746 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
7 0.254 0.254 0.746- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
8 0.746 0.746 0.254- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
9 0.254 0.746 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
10 0.746 0.254 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
LATTYP: Found a face centered cubic cell.
ALAT = 11.1663763800
Lattice vectors:
A1 = ( 0.0000000000, 5.5831881900, 5.5831881900)
A2 = ( 5.5831881900, 0.0000000000, 5.5831881900)
A3 = ( 5.5831881900, 5.5831881900, 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 overall 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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 348.0782
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.745819810 0.254180190 0.254180190
0.254180190 0.745819810 0.745819810
0.254180190 0.254180190 0.745819810
0.745819810 0.745819810 0.254180190
0.254180190 0.745819810 0.254180190
0.745819810 0.254180190 0.745819810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 42 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.125000
0.500000 0.000000 0.000000 0.500000
0.500000 0.500000 0.000000 0.375000
0.500000 0.250000 0.750000 0.000000
0.500000 0.281250 0.718750 0.000000
0.500000 0.312500 0.687500 0.000000
0.500000 0.343750 0.656250 0.000000
0.500000 0.375000 0.625000 0.000000
0.500000 0.406250 0.593750 0.000000
0.500000 0.437500 0.562500 0.000000
0.500000 0.468750 0.531250 0.000000
0.500000 0.500000 0.500000 0.000000
0.450000 0.450000 0.450000 0.000000
0.400000 0.400000 0.400000 0.000000
0.350000 0.350000 0.350000 0.000000
0.300000 0.300000 0.300000 0.000000
0.250000 0.250000 0.250000 0.000000
0.200000 0.200000 0.200000 0.000000
0.150000 0.150000 0.150000 0.000000
0.100000 0.100000 0.100000 0.000000
0.050000 0.050000 0.050000 0.000000
0.000000 0.000000 0.000000 0.000000
0.045455 0.000000 0.045455 0.000000
0.090909 0.000000 0.090909 0.000000
0.136364 0.000000 0.136364 0.000000
0.181818 0.000000 0.181818 0.000000
0.227273 0.000000 0.227273 0.000000
0.272727 0.000000 0.272727 0.000000
0.318182 0.000000 0.318182 0.000000
0.363636 0.000000 0.363636 0.000000
0.409091 0.000000 0.409091 0.000000
0.454545 0.000000 0.454545 0.000000
0.500000 0.000000 0.500000 0.000000
0.500000 0.050000 0.550000 0.000000
0.500000 0.100000 0.600000 0.000000
0.500000 0.150000 0.650000 0.000000
0.500000 0.200000 0.700000 0.000000
0.500000 0.250000 0.750000 0.000000
0.468750 0.281250 0.750000 0.000000
0.437500 0.312500 0.750000 0.000000
0.406250 0.343750 0.750000 0.000000
0.375000 0.375000 0.750000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.125000
-0.044777 0.044777 0.044777 0.500000
0.000000 0.000000 0.089555 0.375000
0.044777 0.089555 0.000000 0.000000
0.044777 0.083957 0.005597 0.000000
0.044777 0.078360 0.011194 0.000000
0.044777 0.072763 0.016791 0.000000
0.044777 0.067166 0.022389 0.000000
0.044777 0.061569 0.027986 0.000000
0.044777 0.055972 0.033583 0.000000
0.044777 0.050374 0.039180 0.000000
0.044777 0.044777 0.044777 0.000000
0.040300 0.040300 0.040300 0.000000
0.035822 0.035822 0.035822 0.000000
0.031344 0.031344 0.031344 0.000000
0.026866 0.026866 0.026866 0.000000
0.022389 0.022389 0.022389 0.000000
0.017911 0.017911 0.017911 0.000000
0.013433 0.013433 0.013433 0.000000
0.008955 0.008955 0.008955 0.000000
0.004478 0.004478 0.004478 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 0.008141 0.000000 0.000000
0.000000 0.016283 0.000000 0.000000
0.000000 0.024424 0.000000 0.000000
0.000000 0.032565 0.000000 0.000000
0.000000 0.040707 0.000000 0.000000
0.000000 0.048848 0.000000 0.000000
0.000000 0.056989 0.000000 0.000000
0.000000 0.065131 0.000000 0.000000
0.000000 0.073272 0.000000 0.000000
0.000000 0.081413 0.000000 0.000000
0.000000 0.089555 0.000000 0.000000
0.008955 0.089555 -0.000000 0.000000
0.017911 0.089555 0.000000 0.000000
0.026866 0.089555 -0.000000 0.000000
0.035822 0.089555 0.000000 0.000000
0.044777 0.089555 0.000000 0.000000
0.050374 0.083957 0.000000 0.000000
0.055972 0.078360 0.000000 0.000000
0.061569 0.072763 0.000000 0.000000
0.067166 0.067166 0.000000 0.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 47 k-points in 1st BZ
the following 47 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.500000 0.500000 0.000000 0.12500000 3 t-inv F
0.500000 0.250000 0.750000 0.00000000 4 t-inv F
0.500000 0.281250 0.718750 0.00000000 5 t-inv F
0.500000 0.312500 0.687500 0.00000000 6 t-inv F
0.500000 0.343750 0.656250 0.00000000 7 t-inv F
0.500000 0.375000 0.625000 0.00000000 8 t-inv F
0.500000 0.406250 0.593750 0.00000000 9 t-inv F
0.500000 0.437500 0.562500 0.00000000 10 t-inv F
0.500000 0.468750 0.531250 0.00000000 11 t-inv F
0.500000 0.500000 0.500000 0.00000000 12 t-inv F
0.450000 0.450000 0.450000 0.00000000 13 t-inv F
0.400000 0.400000 0.400000 0.00000000 14 t-inv F
0.350000 0.350000 0.350000 0.00000000 15 t-inv F
0.300000 0.300000 0.300000 0.00000000 16 t-inv F
0.250000 0.250000 0.250000 0.00000000 17 t-inv F
0.200000 0.200000 0.200000 0.00000000 18 t-inv F
0.150000 0.150000 0.150000 0.00000000 19 t-inv F
0.100000 0.100000 0.100000 0.00000000 20 t-inv F
0.050000 0.050000 0.050000 0.00000000 21 t-inv F
0.000000 0.000000 0.000000 0.00000000 22 t-inv F
0.045455 0.000000 0.045455 0.00000000 23 t-inv F
0.090909 0.000000 0.090909 0.00000000 24 t-inv F
0.136364 0.000000 0.136364 0.00000000 25 t-inv F
0.181818 0.000000 0.181818 0.00000000 26 t-inv F
0.227273 0.000000 0.227273 0.00000000 27 t-inv F
0.272727 0.000000 0.272727 0.00000000 28 t-inv F
0.318182 0.000000 0.318182 0.00000000 29 t-inv F
0.363636 0.000000 0.363636 0.00000000 30 t-inv F
0.409091 0.000000 0.409091 0.00000000 31 t-inv F
0.454545 0.000000 0.454545 0.00000000 32 t-inv F
0.500000 0.000000 0.500000 0.00000000 33 t-inv F
0.500000 0.050000 0.550000 0.00000000 34 t-inv F
0.500000 0.100000 0.600000 0.00000000 35 t-inv F
0.500000 0.150000 0.650000 0.00000000 36 t-inv F
0.500000 0.200000 0.700000 0.00000000 37 t-inv F
0.500000 0.250000 0.750000 0.00000000 38 t-inv F
0.468750 0.281250 0.750000 0.00000000 39 t-inv F
0.437500 0.312500 0.750000 0.00000000 40 t-inv F
0.406250 0.343750 0.750000 0.00000000 41 t-inv F
0.375000 0.375000 0.750000 0.00000000 42 t-inv F
0.000000 0.500000 0.000000 0.12500000 2 t-inv F
0.000000 0.000000 0.500000 0.12500000 2 t-inv F
0.500000 0.500000 0.500000 0.12500000 2 t-inv F
0.000000 0.500000 0.500000 0.12500000 3 t-inv F
0.500000 0.000000 0.500000 0.12500000 3 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 42 k-points in BZ NKDIM = 47 number of bands NBANDS= 100
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 = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4906
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.74, 6.74, 6.74 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.48, 13.48, 13.48 a.u.
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
POSCAR = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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
Electronic Relaxation 1
ENCUT = 249.8 eV 18.36 Ry 4.29 a.u. 10.18 10.18 10.18*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 503.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # 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 = 0.1E-03 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 = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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= -0.142E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90107.87208.98 79.90
Ionic Valenz
ZVAL = 9.00 11.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.34 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 53 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.81 234.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.027264 1.941247 14.357837 1.055271
Thomas-Fermi vector in A = 2.161200
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 = 10 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 57
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
old parameters found on file WAVECAR:
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.125
-0.04477728 0.04477728 0.04477728 0.500
0.00000000 0.00000000 0.08955457 0.375
0.04477728 0.08955457 0.00000000 0.000
0.04477728 0.08395741 0.00559716 0.000
0.04477728 0.07836025 0.01119432 0.000
0.04477728 0.07276309 0.01679148 0.000
0.04477728 0.06716593 0.02238864 0.000
0.04477728 0.06156876 0.02798580 0.000
0.04477728 0.05597160 0.03358296 0.000
0.04477728 0.05037444 0.03918012 0.000
0.04477728 0.04477728 0.04477728 0.000
0.04029956 0.04029956 0.04029956 0.000
0.03582183 0.03582183 0.03582183 0.000
0.03134410 0.03134410 0.03134410 0.000
0.02686637 0.02686637 0.02686637 0.000
0.02238864 0.02238864 0.02238864 0.000
0.01791091 0.01791091 0.01791091 0.000
0.01343319 0.01343319 0.01343319 0.000
0.00895546 0.00895546 0.00895546 0.000
0.00447773 0.00447773 0.00447773 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00814132 0.00000000 0.000
0.00000000 0.01628265 0.00000000 0.000
0.00000000 0.02442397 0.00000000 0.000
0.00000000 0.03256530 0.00000000 0.000
0.00000000 0.04070662 0.00000000 0.000
0.00000000 0.04884795 0.00000000 0.000
0.00000000 0.05698927 0.00000000 0.000
0.00000000 0.06513060 0.00000000 0.000
0.00000000 0.07327192 0.00000000 0.000
0.00000000 0.08141325 0.00000000 0.000
0.00000000 0.08955457 0.00000000 0.000
0.00895546 0.08955457 -0.00000000 0.000
0.01791091 0.08955457 0.00000000 0.000
0.02686637 0.08955457 -0.00000000 0.000
0.03582183 0.08955457 0.00000000 0.000
0.04477728 0.08955457 0.00000000 0.000
0.05037444 0.08395741 0.00000000 0.000
0.05597160 0.07836025 0.00000000 0.000
0.06156876 0.07276309 0.00000000 0.000
0.06716593 0.06716593 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.500
0.50000000 0.50000000 0.00000000 0.375
0.50000000 0.25000000 0.75000000 0.000
0.50000000 0.28125000 0.71875000 0.000
0.50000000 0.31250000 0.68750000 0.000
0.50000000 0.34375000 0.65625000 0.000
0.50000000 0.37500000 0.62500000 0.000
0.50000000 0.40625000 0.59375000 0.000
0.50000000 0.43750000 0.56250000 0.000
0.50000000 0.46875000 0.53125000 0.000
0.50000000 0.50000000 0.50000000 0.000
0.45000000 0.45000000 0.45000000 0.000
0.40000000 0.40000000 0.40000000 0.000
0.35000000 0.35000000 0.35000000 0.000
0.30000000 0.30000000 0.30000000 0.000
0.25000000 0.25000000 0.25000000 0.000
0.20000000 0.20000000 0.20000000 0.000
0.15000000 0.15000000 0.15000000 0.000
0.10000000 0.10000000 0.10000000 0.000
0.05000000 0.05000000 0.05000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.04545450 0.00000000 0.04545450 0.000
0.09090910 0.00000000 0.09090910 0.000
0.13636360 0.00000000 0.13636360 0.000
0.18181820 0.00000000 0.18181820 0.000
0.22727270 0.00000000 0.22727270 0.000
0.27272730 0.00000000 0.27272730 0.000
0.31818180 0.00000000 0.31818180 0.000
0.36363640 0.00000000 0.36363640 0.000
0.40909090 0.00000000 0.40909090 0.000
0.45454550 0.00000000 0.45454550 0.000
0.50000000 0.00000000 0.50000000 0.000
0.50000000 0.05000000 0.55000000 0.000
0.50000000 0.10000000 0.60000000 0.000
0.50000000 0.15000000 0.65000000 0.000
0.50000000 0.20000000 0.70000000 0.000
0.50000000 0.25000000 0.75000000 0.000
0.46875000 0.28125000 0.75000000 0.000
0.43750000 0.31250000 0.75000000 0.000
0.40625000 0.34375000 0.75000000 0.000
0.37500000 0.37500000 0.75000000 0.000
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.00000000
0.74581981 0.25418019 0.25418019
0.25418019 0.74581981 0.74581981
0.25418019 0.25418019 0.74581981
0.74581981 0.74581981 0.25418019
0.25418019 0.74581981 0.25418019
0.74581981 0.25418019 0.74581981
position of ions in cartesian coordinates (Angst):
2.79159410 2.79159410 2.79159410
8.37478229 8.37478229 8.37478229
5.58318819 5.58318819 5.58318819
0.00000000 0.00000000 0.00000000
2.83827167 5.58318819 5.58318819
8.32810471 5.58318819 5.58318819
5.58318819 5.58318819 2.83827167
5.58318819 5.58318819 8.32810471
5.58318819 2.83827167 5.58318819
5.58318819 8.32810471 5.58318819
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 3142
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 3138
k-point 4 : 0.5000 0.2500 0.7500 plane waves: 3112
k-point 5 : 0.5000 0.2812 0.7188 plane waves: 3120
k-point 6 : 0.5000 0.3125 0.6875 plane waves: 3136
k-point 7 : 0.5000 0.3438 0.6562 plane waves: 3122
k-point 8 : 0.5000 0.3750 0.6250 plane waves: 3128
k-point 9 : 0.5000 0.4062 0.5938 plane waves: 3122
k-point 10 : 0.5000 0.4375 0.5625 plane waves: 3116
k-point 11 : 0.5000 0.4688 0.5312 plane waves: 3130
k-point 12 : 0.5000 0.5000 0.5000 plane waves: 3142
k-point 13 : 0.4500 0.4500 0.4500 plane waves: 3127
k-point 14 : 0.4000 0.4000 0.4000 plane waves: 3121
k-point 15 : 0.3500 0.3500 0.3500 plane waves: 3118
k-point 16 : 0.3000 0.3000 0.3000 plane waves: 3125
k-point 17 : 0.2500 0.2500 0.2500 plane waves: 3113
k-point 18 : 0.2000 0.2000 0.2000 plane waves: 3116
k-point 19 : 0.1500 0.1500 0.1500 plane waves: 3119
k-point 20 : 0.1000 0.1000 0.1000 plane waves: 3113
k-point 21 : 0.0500 0.0500 0.0500 plane waves: 3125
k-point 22 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 23 : 0.0455 0.0000 0.0455 plane waves: 3127
k-point 24 : 0.0909 0.0000 0.0909 plane waves: 3119
k-point 25 : 0.1364 0.0000 0.1364 plane waves: 3123
k-point 26 : 0.1818 0.0000 0.1818 plane waves: 3131
k-point 27 : 0.2273 0.0000 0.2273 plane waves: 3110
k-point 28 : 0.2727 0.0000 0.2727 plane waves: 3114
k-point 29 : 0.3182 0.0000 0.3182 plane waves: 3102
k-point 30 : 0.3636 0.0000 0.3636 plane waves: 3106
k-point 31 : 0.4091 0.0000 0.4091 plane waves: 3122
k-point 32 : 0.4545 0.0000 0.4545 plane waves: 3126
k-point 33 : 0.5000 0.0000 0.5000 plane waves: 3138
k-point 34 : 0.5000 0.0500 0.5500 plane waves: 3124
k-point 35 : 0.5000 0.1000 0.6000 plane waves: 3130
k-point 36 : 0.5000 0.1500 0.6500 plane waves: 3146
k-point 37 : 0.5000 0.2000 0.7000 plane waves: 3132
k-point 38 : 0.5000 0.2500 0.7500 plane waves: 3112
k-point 39 : 0.4688 0.2812 0.7500 plane waves: 3121
k-point 40 : 0.4375 0.3125 0.7500 plane waves: 3132
k-point 41 : 0.4062 0.3438 0.7500 plane waves: 3130
k-point 42 : 0.3750 0.3750 0.7500 plane waves: 3108
maximum and minimum number of plane-waves per node : 537 509
maximum number of plane-waves: 3146
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 42 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.414 (default was 1.131)
energy cutoff for augmentation 999.4
for species 2 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 999.4
for species 3 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 999.4
for species 4 augmentation radius 1.272 (default was 1.018)
energy cutoff for augmentation 999.4
real space projection operators:
total allocation : 1778.12 KBytes
max/ min on nodes : 306.84 285.55
Maximum index for augmentation-charges in exchange 230
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 69877. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 13393. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 563. kBytes
wavefun : 23787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 64 NGY = 64 NGZ = 64)
gives a total of 9261 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.252
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3814264E+02 (-0.1849330E+00)
number of electron 85.9999924 magnetization 0.0000059
augmentation part -0.9968113 magnetization 0.0000734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.76637813
-exchange EXHF = 204.91159130
-V(xc)+E(xc) XCENC = 92.47562204
PAW double counting = 6060.98677445 -5950.31841744
entropy T*S EENTRO = 0.00434845
eigenvalues EBANDS = -729.66772774
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.14263831 eV
energy without entropy = -38.14698677 energy(sigma->0) = -38.14408780
exchange ACFDT corr. = 0.00000004 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1355743E+00 (-0.1040924E+00)
number of electron 85.9999924 magnetization 0.0000074
augmentation part -0.9142147 magnetization 0.0001117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.95957928
-exchange EXHF = 205.00435491
-V(xc)+E(xc) XCENC = 92.63897688
PAW double counting = 6182.77398259 -6071.47707177
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.49477308
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.27821261 eV
energy without entropy = -38.28256104 energy(sigma->0) = -38.27966209
exchange ACFDT corr. = 0.00000001 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7600486E-01 (-0.4839160E-01)
number of electron 85.9999924 magnetization 0.0000078
augmentation part -0.8962678 magnetization 0.0000417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.57654580
-exchange EXHF = 205.08104081
-V(xc)+E(xc) XCENC = 92.76444744
PAW double counting = 6360.59058802 -6248.89040586
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -729.55923919
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.35421747 eV
energy without entropy = -38.35856590 energy(sigma->0) = -38.35566694
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3503493E-01 (-0.2022580E-01)
number of electron 85.9999924 magnetization 0.0000073
augmentation part -0.8866725 magnetization -0.0000324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1704.97256465
-exchange EXHF = 205.16707885
-V(xc)+E(xc) XCENC = 92.86535389
PAW double counting = 6505.59984216 -6393.75843267
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -730.52642710
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.38925240 eV
energy without entropy = -38.39360083 energy(sigma->0) = -38.39070188
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1517842E-01 (-0.9151647E-02)
number of electron 85.9999924 magnetization 0.0000074
augmentation part -0.8784012 magnetization -0.0000645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.99228211
-exchange EXHF = 205.26865015
-V(xc)+E(xc) XCENC = 92.96821909
PAW double counting = 6582.61856954 -6470.70489682
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -729.79858778
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.40443082 eV
energy without entropy = -38.40877925 energy(sigma->0) = -38.40588030
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7220228E-02 (-0.4635614E-02)
number of electron 85.9999924 magnetization 0.0000086
augmentation part -0.8741446 magnetization -0.0000650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.96354418
-exchange EXHF = 205.34207503
-V(xc)+E(xc) XCENC = 93.02897180
PAW double counting = 6602.39304412 -6490.45803246
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.99006248
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41165105 eV
energy without entropy = -38.41599948 energy(sigma->0) = -38.41310053
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3673423E-02 (-0.2177526E-02)
number of electron 85.9999923 magnetization 0.0000105
augmentation part -0.8714110 magnetization -0.0000565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.24462402
-exchange EXHF = 205.37989256
-V(xc)+E(xc) XCENC = 93.04647314
PAW double counting = 6593.72882833 -6481.79313078
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.76866080
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41532447 eV
energy without entropy = -38.41967290 energy(sigma->0) = -38.41677395
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1752027E-02 (-0.1033523E-02)
number of electron 85.9999923 magnetization 0.0000124
augmentation part -0.8694884 magnetization -0.0000434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.32041039
-exchange EXHF = 205.40117224
-V(xc)+E(xc) XCENC = 93.04972843
PAW double counting = 6578.94292534 -6466.99015288
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.73623636
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41707650 eV
energy without entropy = -38.42142493 energy(sigma->0) = -38.41852598
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8248595E-03 (-0.4594989E-03)
number of electron 85.9999923 magnetization 0.0000139
augmentation part -0.8678524 magnetization -0.0000295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.39463723
-exchange EXHF = 205.41609738
-V(xc)+E(xc) XCENC = 93.05167105
PAW double counting = 6567.60229139 -6455.62651022
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.70271084
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41790136 eV
energy without entropy = -38.42224979 energy(sigma->0) = -38.41935084
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3727533E-03 (-0.2145737E-03)
number of electron 85.9999923 magnetization 0.0000150
augmentation part -0.8666009 magnetization -0.0000169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.47718929
-exchange EXHF = 205.42724018
-V(xc)+E(xc) XCENC = 93.05423400
PAW double counting = 6561.20544995 -6449.21492813
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.64897793
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41827411 eV
energy without entropy = -38.42262254 energy(sigma->0) = -38.41972359
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1738397E-03 (-0.9662327E-04)
number of electron 85.9999923 magnetization 0.0000159
augmentation part -0.8655933 magnetization -0.0000117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.52766504
-exchange EXHF = 205.43452124
-V(xc)+E(xc) XCENC = 93.05638881
PAW double counting = 6558.28039384 -6446.28287620
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.61510771
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41844795 eV
energy without entropy = -38.42279638 energy(sigma->0) = -38.41989743
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7949995E-04 (-0.4510990E-04)
number of electron 85.9999923 magnetization 0.0000166
augmentation part -0.8649894 magnetization -0.0000101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.56666124
-exchange EXHF = 205.43918694
-V(xc)+E(xc) XCENC = 93.05847918
PAW double counting = 6557.23008804 -6445.22665926
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.58885822
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41852745 eV
energy without entropy = -38.42287588 energy(sigma->0) = -38.41997693
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3736412E-04 (-0.2076933E-04)
number of electron 85.9999923 magnetization 0.0000172
augmentation part -0.8646458 magnetization -0.0000074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.58364918
-exchange EXHF = 205.44187574
-V(xc)+E(xc) XCENC = 93.05994944
PAW double counting = 6556.98137803 -6444.97289952
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.58111644
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41856482 eV
energy without entropy = -38.42291325 energy(sigma->0) = -38.42001429
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1739124E-04 (-0.9830954E-05)
number of electron 85.9999923 magnetization 0.0000179
augmentation part -0.8644023 magnetization -0.0000042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.58839995
-exchange EXHF = 205.44344145
-V(xc)+E(xc) XCENC = 93.06087729
PAW double counting = 6557.00425314 -6444.99265072
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.58200052
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41858221 eV
energy without entropy = -38.42293064 energy(sigma->0) = -38.42003168
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8342698E-05 (-0.4620673E-05)
number of electron 85.9999923 magnetization 0.0000185
augmentation part -0.8642045 magnetization -0.0000028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.59317443
-exchange EXHF = 205.44527687
-V(xc)+E(xc) XCENC = 93.06159133
PAW double counting = 6557.09617359 -6445.08295481
entropy T*S EENTRO = 0.00434843
eigenvalues EBANDS = -728.58062998
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41859055 eV
energy without entropy = -38.42293898 energy(sigma->0) = -38.42004003
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8903
average (electrostatic) potential at core
the test charge radii are 1.1312 1.1249 1.0856 1.0178
(the norm of the test charge is 1.0000)
1 -45.3149 2 -45.3149 3 -69.1467 4-103.5857 5 -59.4270
6 -59.4270 7 -59.4270 8 -59.4270 9 -59.4270 10 -59.4270
E-fermi : 0.8518 XC(G=0): -6.4689 alpha+bet : -7.7786
Fermi energy: 0.8518071557
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.4846 1.00000
4 -24.4846 1.00000
5 -24.4845 1.00000
6 -21.7016 1.00000
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12 -14.7761 1.00000
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14 -10.4989 1.00000
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25 -3.4141 1.00000
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k-point 3 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.4846 1.00000
4 -24.4846 1.00000
5 -24.4844 1.00000
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39 -1.3302 1.00000
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84 15.6413 0.00000
85 15.6627 0.00000
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100 18.7165 0.00000
k-point 4 : 0.5000 0.2500 0.7500
band No. band energies occupation
1 -24.1693 1.00000
2 -24.1681 1.00000
3 -24.1201 1.00000
4 -24.1189 1.00000
5 -24.1189 1.00000
6 -21.3383 1.00000
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10 -14.5905 1.00000
11 -14.5905 1.00000
12 -14.4420 1.00000
13 -14.3899 1.00000
14 -10.1196 1.00000
15 -7.1756 1.00000
16 -7.1756 1.00000
17 -7.1675 1.00000
18 -7.1675 1.00000
19 -7.1434 1.00000
20 -7.1424 1.00000
21 -4.3304 1.00000
22 -3.5735 1.00000
23 -3.5735 1.00000
24 -3.4675 1.00000
25 -3.4306 1.00000
26 -3.0839 1.00000
27 -3.0839 1.00000
28 -3.0068 1.00000
29 -1.9990 1.00000
30 -1.9187 1.00000
31 -1.9187 1.00000
32 -1.6358 1.00000
33 -1.4813 1.00000
34 -1.4812 1.00000
35 -1.4367 1.00000
36 -1.1187 1.00000
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38 -0.9687 1.00000
39 -0.9144 1.00000
40 -0.7696 1.00000
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k-point 5 : 0.5000 0.2812 0.7188
band No. band energies occupation
1 -24.1670 1.00000
2 -24.1659 1.00000
3 -24.1177 1.00000
4 -24.1167 1.00000
5 -24.1166 1.00000
6 -21.3360 1.00000
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k-point 6 : 0.5000 0.3125 0.6875
band No. band energies occupation
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k-point 7 : 0.5000 0.3438 0.6562
band No. band energies occupation
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k-point 42 : 0.3750 0.3750 0.7500
band No. band energies occupation
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3 -24.2450 1.00000
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19 -7.2712 1.00000
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23 -3.6516 1.00000
24 -3.5692 1.00000
25 -3.2906 1.00000
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27 -3.1353 1.00000
28 -3.0150 1.00000
29 -2.5108 1.00000
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33 -1.6831 1.00000
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62 9.9268 0.00000
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--------------------------------------------------------------------------------------------------------
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
15.980 -4.224 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.224 1.119 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.119 -0.000 -0.000 -1.203 0.000 0.000
0.000 -0.000 -0.000 1.119 -0.000 0.000 -1.203 0.000
0.000 -0.000 -0.000 -0.000 1.119 0.000 0.000 -1.203
-0.000 0.000 -1.203 0.000 0.000 1.190 -0.000 -0.000
-0.000 0.000 0.000 -1.203 0.000 -0.000 1.190 -0.000
-0.000 0.000 0.000 0.000 -1.203 -0.000 -0.000 1.190
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pseudopotential strength for first ion, spin component: 2
15.980 -4.224 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.224 1.119 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.119 -0.000 -0.000 -1.203 0.000 0.000
0.000 -0.000 -0.000 1.119 -0.000 0.000 -1.203 0.000
0.000 -0.000 -0.000 -0.000 1.119 0.000 0.000 -1.203
-0.000 0.000 -1.203 0.000 0.000 1.190 -0.000 -0.000
-0.000 0.000 0.000 -1.203 0.000 -0.000 1.190 -0.000
-0.000 0.000 0.000 0.000 -1.203 -0.000 -0.000 1.190
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-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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-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
2.996 2.252 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
2.252 1.755 -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 2.027 0.000 0.000 0.005 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000
-0.000 -0.000 0.000 2.027 0.000 0.000 0.005 0.000 -0.001 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 2.027 0.000 0.000 0.005 0.000 -0.001 -0.000 0.000 0.000
0.000 -0.000 0.005 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 0.005 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 0.005 -0.000 -0.000 0.007 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.004 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.004 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 0.003 0.000 -0.000
0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.004 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 0.003
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
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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
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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 ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.254 4.730 0.014 6.998
2 2.254 4.730 0.014 6.998
3 0.226 0.188 9.398 9.811
4 1.720 0.861 9.981 12.562
5 1.602 3.299 0.012 4.913
6 1.602 3.299 0.012 4.913
7 1.602 3.299 0.012 4.913
8 1.602 3.299 0.012 4.913
9 1.602 3.299 0.012 4.913
10 1.602 3.299 0.012 4.913
--------------------------------------------------
tot 16.065 30.305 19.478 65.848
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 0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.955E-04 -.779E-04 -.854E-04 0.203E-14 -.189E-14 -.255E-14 -.203E-19 -.390E-19 -.199E-19
0.907E-04 0.751E-04 0.821E-04 -.815E-15 0.511E-14 -.333E-14 0.322E-19 0.254E-19 0.199E-19
-.206E-05 0.260E-05 -.102E-04 0.280E-13 -.284E-13 -.560E-13 -.529E-22 -.529E-22 -.265E-22
-.262E-06 0.313E-05 -.826E-05 0.285E-13 -.284E-13 -.278E-13 0.331E-23 -.993E-23 -.265E-22
-.194E+02 -.117E-03 -.126E-03 0.197E+02 -.355E-14 0.709E-14 -.464E+00 -.997E-17 0.139E-16
0.194E+02 0.126E-03 0.935E-04 -.197E+02 0.533E-14 -.653E-15 0.464E+00 -.117E-16 0.139E-16
-.112E-03 -.118E-03 -.194E+02 0.560E-14 -.222E-14 0.197E+02 0.260E-17 -.139E-16 -.464E+00
0.110E-03 0.124E-03 0.194E+02 -.695E-14 0.888E-15 -.197E+02 0.477E-17 -.737E-17 0.464E+00
-.924E-04 -.194E+02 -.124E-03 -.437E-14 0.197E+02 -.162E-13 0.477E-17 -.464E+00 0.520E-17
0.920E-04 0.194E+02 0.114E-03 0.191E-14 -.197E+02 0.113E-13 -.304E-17 0.464E+00 0.260E-17
-----------------------------------------------------------------------------------------------
0.146E-04 0.226E-04 -.636E-04 -.380E-14 0.000E+00 -.495E-14 0.911E-17 0.000E+00 0.781E-17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79159 2.79159 2.79159 0.000000 -0.000000 0.000000
8.37478 8.37478 8.37478 -0.000000 -0.000000 -0.000000
5.58319 5.58319 5.58319 0.000000 -0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
2.83827 5.58319 5.58319 -0.318353 -0.000000 0.000000
8.32810 5.58319 5.58319 0.318353 -0.000000 0.000000
5.58319 5.58319 2.83827 0.000000 -0.000000 -0.318353
5.58319 5.58319 8.32810 0.000000 -0.000000 0.318353
5.58319 2.83827 5.58319 0.000000 -0.318353 0.000000
5.58319 8.32810 5.58319 0.000000 0.318353 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000015 0.000023 -0.000064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.4185905503 eV
energy without entropy= -38.4229389796 energy(sigma->0) = -38.42004003
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.254 4.730 0.014 6.998
2 2.254 4.730 0.014 6.998
3 0.226 0.188 9.398 9.811
4 1.720 0.861 9.981 12.562
5 1.602 3.299 0.012 4.913
6 1.602 3.299 0.012 4.913
7 1.602 3.299 0.012 4.913
8 1.602 3.299 0.012 4.913
9 1.602 3.299 0.012 4.913
10 1.602 3.299 0.012 4.913
--------------------------------------------------
tot 16.065 30.305 19.478 65.848
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 0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 84227. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 13393. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 1121. kBytes
wavefun : 23787. kBytes
fock_wrk : 13792. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2864.062
User time (sec): 2854.896
System time (sec): 9.166
Elapsed time (sec): 2887.882
Maximum memory used (kb): 236924.
Average memory used (kb): N/A
Minor page faults: 23843
Major page faults: 48
Voluntary context switches: 270459