vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.06 18:59:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.322 0.490 0.548- 14 1.67 11 1.69 3 1.84 4 1.93 2 2.36
2 0.477 0.449 0.547- 12 1.51 3 1.72 13 1.76 4 1.80 1 2.36
3 0.400 0.422 0.672- 16 1.08 17 1.10 2 1.72 1 1.84
4 0.411 0.514 0.411- 18 1.08 19 1.09 2 1.80 1 1.93
5 0.512 0.691 0.645- 21 1.04 20 1.05 22 1.07 13 1.42
6 0.222 0.646 0.703- 25 1.11 24 1.11 23 1.11 14 1.44
7 0.556 0.253 0.410- 27 1.11 26 1.14 28 1.14 12 1.51
8 0.582 0.255 0.644- 29 1.12 31 1.13 30 1.15 12 1.47
9 0.215 0.266 0.578- 32 1.10 33 1.12 34 1.12 11 1.45
10 0.190 0.396 0.380- 36 1.09 35 1.12 37 1.12 11 1.45
11 0.243 0.380 0.499- 10 1.45 9 1.45 1 1.69
12 0.543 0.335 0.536- 8 1.47 7 1.51 2 1.51
13 0.554 0.572 0.596- 5 1.42 2 1.76
14 0.281 0.640 0.590- 6 1.44 1 1.67
15 0.644 0.483 0.319-
16 0.409 0.481 0.761- 3 1.08
17 0.392 0.316 0.699- 3 1.10
18 0.428 0.617 0.388- 4 1.08
19 0.397 0.458 0.320- 4 1.09
20 0.460 0.731 0.587- 5 1.05
21 0.559 0.768 0.651- 5 1.04
22 0.484 0.683 0.742- 5 1.07
23 0.254 0.611 0.797- 6 1.11
24 0.200 0.750 0.720- 6 1.11
25 0.163 0.583 0.688- 6 1.11
26 0.625 0.214 0.384- 7 1.14
27 0.523 0.294 0.320- 7 1.11
28 0.520 0.154 0.430- 7 1.14
29 0.569 0.314 0.737- 8 1.12
30 0.656 0.232 0.625- 8 1.15
31 0.550 0.152 0.652- 8 1.13
32 0.257 0.259 0.667- 9 1.10
33 0.220 0.168 0.525- 9 1.12
34 0.145 0.272 0.616- 9 1.12
35 0.192 0.310 0.310- 10 1.12
36 0.215 0.483 0.326- 10 1.09
37 0.118 0.416 0.401- 10 1.12
38 0.663 0.551 0.484- 39 0.48
39 0.670 0.525 0.445- 38 0.48
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.322030540 0.490287200 0.547620800
0.476940260 0.449272950 0.546987750
0.400397890 0.421583910 0.671720730
0.411391860 0.514348670 0.410750210
0.512277040 0.690839510 0.644685270
0.222426890 0.646168200 0.702757030
0.556125890 0.252737140 0.410448730
0.581930520 0.254697800 0.644248850
0.214813390 0.266406230 0.577757760
0.189529860 0.396438000 0.380337700
0.243267140 0.380215290 0.499224940
0.542858230 0.335254480 0.535580080
0.553762180 0.572471280 0.595796320
0.281359460 0.639521310 0.589816690
0.643654910 0.482588540 0.319234730
0.408683410 0.480858110 0.760809290
0.391741040 0.316210280 0.699391000
0.428103520 0.617330410 0.387623120
0.396974110 0.457960700 0.320229540
0.460084070 0.730576680 0.586739970
0.558536700 0.767929630 0.651271660
0.483633130 0.683117580 0.742116940
0.254092310 0.610846570 0.796586120
0.200478490 0.750456230 0.719671870
0.162849620 0.582757430 0.688025250
0.625278940 0.214370040 0.384423440
0.522502160 0.293975390 0.320207070
0.519996460 0.154390970 0.430264230
0.569463880 0.313636660 0.737475680
0.656432160 0.232484480 0.625358450
0.549715520 0.152397380 0.652332850
0.257189060 0.258630810 0.666672010
0.220106730 0.167632280 0.525261010
0.144524300 0.272095970 0.615696430
0.191670270 0.309836940 0.309799790
0.214996360 0.483194870 0.326097640
0.117535840 0.416392090 0.401246320
0.663061360 0.550635280 0.484456490
0.669822600 0.525232050 0.444614610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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 = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.32203054 0.49028720 0.54762080
0.47694026 0.44927295 0.54698775
0.40039789 0.42158391 0.67172073
0.41139186 0.51434867 0.41075021
0.51227704 0.69083951 0.64468527
0.22242689 0.64616820 0.70275703
0.55612589 0.25273714 0.41044873
0.58193052 0.25469780 0.64424885
0.21481339 0.26640623 0.57775776
0.18952986 0.39643800 0.38033770
0.24326714 0.38021529 0.49922494
0.54285823 0.33525448 0.53558008
0.55376218 0.57247128 0.59579632
0.28135946 0.63952131 0.58981669
0.64365491 0.48258854 0.31923473
0.40868341 0.48085811 0.76080929
0.39174104 0.31621028 0.69939100
0.42810352 0.61733041 0.38762312
0.39697411 0.45796070 0.32022954
0.46008407 0.73057668 0.58673997
0.55853670 0.76792963 0.65127166
0.48363313 0.68311758 0.74211694
0.25409231 0.61084657 0.79658612
0.20047849 0.75045623 0.71967187
0.16284962 0.58275743 0.68802525
0.62527894 0.21437004 0.38442344
0.52250216 0.29397539 0.32020707
0.51999646 0.15439097 0.43026423
0.56946388 0.31363666 0.73747568
0.65643216 0.23248448 0.62535845
0.54971552 0.15239738 0.65233285
0.25718906 0.25863081 0.66667201
0.22010673 0.16763228 0.52526101
0.14452430 0.27209597 0.61569643
0.19167027 0.30983694 0.30979979
0.21499636 0.48319487 0.32609764
0.11753584 0.41639209 0.40124632
0.66306136 0.55063528 0.48445649
0.66982260 0.52523205 0.44461461
position of ions in cartesian coordinates (Angst):
4.83045810 4.90287200 5.47620800
7.15410390 4.49272950 5.46987750
6.00596835 4.21583910 6.71720730
6.17087790 5.14348670 4.10750210
7.68415560 6.90839510 6.44685270
3.33640335 6.46168200 7.02757030
8.34188835 2.52737140 4.10448730
8.72895780 2.54697800 6.44248850
3.22220085 2.66406230 5.77757760
2.84294790 3.96438000 3.80337700
3.64900710 3.80215290 4.99224940
8.14287345 3.35254480 5.35580080
8.30643270 5.72471280 5.95796320
4.22039190 6.39521310 5.89816690
9.65482365 4.82588540 3.19234730
6.13025115 4.80858110 7.60809290
5.87611560 3.16210280 6.99391000
6.42155280 6.17330410 3.87623120
5.95461165 4.57960700 3.20229540
6.90126105 7.30576680 5.86739970
8.37805050 7.67929630 6.51271660
7.25449695 6.83117580 7.42116940
3.81138465 6.10846570 7.96586120
3.00717735 7.50456230 7.19671870
2.44274430 5.82757430 6.88025250
9.37918410 2.14370040 3.84423440
7.83753240 2.93975390 3.20207070
7.79994690 1.54390970 4.30264230
8.54195820 3.13636660 7.37475680
9.84648240 2.32484480 6.25358450
8.24573280 1.52397380 6.52332850
3.85783590 2.58630810 6.66672010
3.30160095 1.67632280 5.25261010
2.16786450 2.72095970 6.15696430
2.87505405 3.09836940 3.09799790
3.22494540 4.83194870 3.26097640
1.76303760 4.16392090 4.01246320
9.94592040 5.50635280 4.84456490
10.04733900 5.25232050 4.44614610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 144311. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4277. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 38721. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2431
Maximum index for augmentation-charges 1451 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.6218634E+03 (-0.2808577E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6541.55761215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40371970
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00902915
eigenvalues EBANDS = -581.38997768
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.86337437 eV
energy without entropy = 621.85434522 energy(sigma->0) = 621.86036465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.6798786E+03 (-0.6539054E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6541.55761215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40371970
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01940543
eigenvalues EBANDS = -1261.27898701
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.01525867 eV
energy without entropy = -58.03466411 energy(sigma->0) = -58.02172715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1567597E+03 (-0.1557414E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6541.55761215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40371970
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02709225
eigenvalues EBANDS = -1418.04639008
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.77497493 eV
energy without entropy = -214.80206718 energy(sigma->0) = -214.78400568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7488263E+01 (-0.7443225E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6541.55761215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40371970
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02381833
eigenvalues EBANDS = -1425.53137938
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.26323815 eV
energy without entropy = -222.28705648 energy(sigma->0) = -222.27117759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) :-0.2307282E+00 (-0.2305767E+00)
number of electron 91.9999984 magnetization
augmentation part 3.7895830 magnetization
Broyden mixing:
rms(total) = 0.29263E+01 rms(broyden)= 0.29211E+01
rms(prec ) = 0.33193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6541.55761215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40371970
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02378773
eigenvalues EBANDS = -1425.76207698
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.49396634 eV
energy without entropy = -222.51775407 energy(sigma->0) = -222.50189559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1877287E+02 (-0.4099095E+01)
number of electron 92.0000026 magnetization
augmentation part 3.4980474 magnetization
Broyden mixing:
rms(total) = 0.19383E+01 rms(broyden)= 0.19333E+01
rms(prec ) = 0.23407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6723.65956647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.52244806
PAW double counting = 4480.06934103 -4459.42351606
entropy T*S EENTRO = -0.06423413
eigenvalues EBANDS = -1232.92351648
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.72109888 eV
energy without entropy = -203.65686475 energy(sigma->0) = -203.69968751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.2444243E+00 (-0.4557827E+01)
number of electron 91.9999992 magnetization
augmentation part 3.1290281 magnetization
Broyden mixing:
rms(total) = 0.14711E+01 rms(broyden)= 0.14669E+01
rms(prec ) = 0.16717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
1.5227 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6782.79663085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.69374071
PAW double counting = 5742.04399562 -5721.98471751
entropy T*S EENTRO = 0.05576108
eigenvalues EBANDS = -1177.73561746
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.96552322 eV
energy without entropy = -204.02128431 energy(sigma->0) = -203.98411025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3269068E+01 (-0.4735945E+00)
number of electron 91.9999993 magnetization
augmentation part 3.1463083 magnetization
Broyden mixing:
rms(total) = 0.89689E+00 rms(broyden)= 0.89632E+00
rms(prec ) = 0.10418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
0.5452 0.9961 1.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6840.69290541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.11580594
PAW double counting = 7333.96349625 -7314.12093392
entropy T*S EENTRO = 0.04701766
eigenvalues EBANDS = -1119.76688051
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.69645481 eV
energy without entropy = -200.74347247 energy(sigma->0) = -200.71212737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.1702780E+01 (-0.3886172E+00)
number of electron 91.9999992 magnetization
augmentation part 3.1704753 magnetization
Broyden mixing:
rms(total) = 0.40593E+00 rms(broyden)= 0.40551E+00
rms(prec ) = 0.48479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.9961 0.5057 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6877.68305611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.92942840
PAW double counting = 8298.72994834 -8278.96717458
entropy T*S EENTRO = 0.05570894
eigenvalues EBANDS = -1082.81647507
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.99367490 eV
energy without entropy = -199.04938384 energy(sigma->0) = -199.01224455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) : 0.2584752E+00 (-0.6246904E-01)
number of electron 92.0000005 magnetization
augmentation part 3.1666784 magnetization
Broyden mixing:
rms(total) = 0.24117E+00 rms(broyden)= 0.23758E+00
rms(prec ) = 0.30595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.0230 1.4765 0.4989 0.7144 0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6890.54194503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.36685976
PAW double counting = 8483.48308620 -8463.69813739
entropy T*S EENTRO = -0.05271422
eigenvalues EBANDS = -1070.05029421
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.73519970 eV
energy without entropy = -198.68248548 energy(sigma->0) = -198.71762830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.1269403E+00 (-0.2074909E-01)
number of electron 92.0000005 magnetization
augmentation part 3.1938982 magnetization
Broyden mixing:
rms(total) = 0.15754E+00 rms(broyden)= 0.15683E+00
rms(prec ) = 0.19673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
1.8529 1.7937 0.7962 0.7962 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6897.67466975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.53719329
PAW double counting = 8569.24461910 -8549.40682964
entropy T*S EENTRO = -0.02231257
eigenvalues EBANDS = -1063.04420502
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.60825942 eV
energy without entropy = -198.58594684 energy(sigma->0) = -198.60082189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) : 0.5449494E-01 (-0.1023683E-01)
number of electron 92.0000001 magnetization
augmentation part 3.1858697 magnetization
Broyden mixing:
rms(total) = 0.11522E+00 rms(broyden)= 0.11357E+00
rms(prec ) = 0.15580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.0985 1.4127 1.3189 1.3189 0.5378 0.4569 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6903.93620125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.72168397
PAW double counting = 8599.31314513 -8579.44884169
entropy T*S EENTRO = -0.04423208
eigenvalues EBANDS = -1056.91726374
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.55376448 eV
energy without entropy = -198.50953240 energy(sigma->0) = -198.53902045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.3776159E-01 (-0.7324087E-02)
number of electron 92.0000004 magnetization
augmentation part 3.2011503 magnetization
Broyden mixing:
rms(total) = 0.78781E-01 rms(broyden)= 0.77484E-01
rms(prec ) = 0.10413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.0406 2.0406 1.5455 1.1028 0.7287 0.6302 0.4747 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6913.65570350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.00895009
PAW double counting = 8659.91896794 -8640.02829487
entropy T*S EENTRO = -0.02894229
eigenvalues EBANDS = -1047.48892544
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51600289 eV
energy without entropy = -198.48706060 energy(sigma->0) = -198.50635546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.3809029E-02 (-0.3971296E-02)
number of electron 91.9999999 magnetization
augmentation part 3.1850722 magnetization
Broyden mixing:
rms(total) = 0.92651E-01 rms(broyden)= 0.91734E-01
rms(prec ) = 0.11698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.1703 2.1703 1.4037 0.8989 0.8989 0.5921 0.4981 0.4981 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3925.78220843
-Hartree energ DENC = -6919.75911969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.17692949
PAW double counting = 8661.22566756 -8641.32662497
entropy T*S EENTRO = -0.01705197
eigenvalues EBANDS = -1041.56993946
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.51219386 eV
energy without entropy = -198.49514189 energy(sigma->0) = -198.50650987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------