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 2024.09.13 18:17:08
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 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 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
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 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 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
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 = 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
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 = 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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.403 0.386 0.491- 2 1.05 3 1.07
2 0.434 0.402 0.546- 1 1.05
3 0.409 0.315 0.486- 1 1.07
4 0.308 0.753 0.687- 25 1.10
5 0.224 0.713 0.687- 25 1.10
6 0.286 0.658 0.753- 25 1.10
7 0.356 0.779 0.368- 26 1.11
8 0.279 0.827 0.404- 26 1.11
9 0.356 0.871 0.444- 26 1.10
10 0.175 0.415 0.644- 27 1.10
11 0.257 0.366 0.638- 27 1.10
12 0.248 0.484 0.658- 27 1.10
13 0.348 0.088 0.481- 28 1.13
14 0.276 0.149 0.516- 28 1.12
15 0.306 0.158 0.401- 28 1.13
16 0.175 0.734 0.516- 29 1.10
17 0.193 0.695 0.407- 29 1.10
18 0.167 0.618 0.490- 29 1.10
19 0.213 0.446 0.333- 30 1.11
20 0.295 0.413 0.297- 30 1.10
21 0.242 0.336 0.356- 30 1.10
22 0.326 0.580 0.379- 24 1.11
23 0.379 0.562 0.471- 24 1.10
24 0.326 0.564 0.451- 23 1.10 22 1.11 31 1.86 32 1.87
25 0.277 0.693 0.690- 6 1.10 4 1.10 5 1.10 33 1.43
26 0.330 0.809 0.425- 9 1.10 7 1.11 8 1.11 34 1.42
27 0.227 0.426 0.623- 11 1.10 12 1.10 10 1.10 35 1.44
28 0.322 0.154 0.473- 14 1.12 15 1.13 13 1.13 36 1.37
29 0.197 0.678 0.478- 16 1.10 18 1.10 17 1.10 32 1.87
30 0.258 0.407 0.352- 20 1.10 21 1.10 19 1.11 31 1.91
31 0.296 0.448 0.461- 35 1.68 24 1.86 30 1.91
32 0.286 0.658 0.512- 33 1.65 34 1.66 29 1.87 24 1.87
33 0.293 0.632 0.619- 25 1.43 32 1.65
34 0.330 0.751 0.500- 26 1.42 32 1.66
35 0.229 0.440 0.528- 27 1.44 31 1.68
36 0.366 0.218 0.499- 28 1.37
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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
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 overall 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.402993970 0.385629520 0.491223200
0.433814850 0.401770830 0.545850810
0.408801900 0.314675010 0.486368830
0.308046780 0.752982070 0.686766030
0.223530720 0.712677180 0.686975290
0.285707380 0.658173680 0.753066400
0.356290780 0.779009930 0.367986580
0.278698840 0.826893120 0.404435600
0.356389320 0.870794230 0.443953830
0.174833740 0.414736930 0.643872440
0.256658820 0.366171410 0.637662700
0.247648030 0.483827740 0.658407250
0.347914880 0.087983770 0.481198020
0.276317160 0.148953270 0.515800400
0.306084420 0.157864070 0.400624420
0.175166360 0.733572650 0.516290670
0.193130190 0.694797950 0.407064330
0.167256250 0.617950720 0.490490480
0.213120890 0.446327450 0.333425620
0.294595090 0.413372980 0.297293640
0.241735840 0.336467570 0.356208310
0.325998290 0.580417580 0.378910960
0.378956340 0.561917870 0.470906420
0.326148800 0.564057040 0.450871670
0.276654000 0.692617090 0.689523570
0.329998570 0.809121850 0.425355770
0.227029910 0.425852610 0.622748560
0.321625890 0.154151980 0.472609430
0.197361700 0.678168020 0.478362800
0.258016190 0.406577830 0.351763650
0.295917260 0.447531430 0.461018100
0.286012700 0.658353790 0.512450820
0.293031840 0.632395760 0.619161560
0.330201850 0.751229980 0.500235320
0.228814350 0.440002100 0.527961460
0.366065490 0.218167530 0.499394800
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 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 = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.40299397 0.38562952 0.49122320
0.43381485 0.40177083 0.54585081
0.40880190 0.31467501 0.48636883
0.30804678 0.75298207 0.68676603
0.22353072 0.71267718 0.68697529
0.28570738 0.65817368 0.75306640
0.35629078 0.77900993 0.36798658
0.27869884 0.82689312 0.40443560
0.35638932 0.87079423 0.44395383
0.17483374 0.41473693 0.64387244
0.25665882 0.36617141 0.63766270
0.24764803 0.48382774 0.65840725
0.34791488 0.08798377 0.48119802
0.27631716 0.14895327 0.51580040
0.30608442 0.15786407 0.40062442
0.17516636 0.73357265 0.51629067
0.19313019 0.69479795 0.40706433
0.16725625 0.61795072 0.49049048
0.21312089 0.44632745 0.33342562
0.29459509 0.41337298 0.29729364
0.24173584 0.33646757 0.35620831
0.32599829 0.58041758 0.37891096
0.37895634 0.56191787 0.47090642
0.32614880 0.56405704 0.45087167
0.27665400 0.69261709 0.68952357
0.32999857 0.80912185 0.42535577
0.22702991 0.42585261 0.62274856
0.32162589 0.15415198 0.47260943
0.19736170 0.67816802 0.47836280
0.25801619 0.40657783 0.35176365
0.29591726 0.44753143 0.46101810
0.28601270 0.65835379 0.51245082
0.29303184 0.63239576 0.61916156
0.33020185 0.75122998 0.50023532
0.22881435 0.44000210 0.52796146
0.36606549 0.21816753 0.49939480
position of ions in cartesian coordinates (Angst):
8.05987940 5.78444280 7.36834800
8.67629700 6.02656245 8.18776215
8.17603800 4.72012515 7.29553245
6.16093560 11.29473105 10.30149045
4.47061440 10.69015770 10.30462935
5.71414760 9.87260520 11.29599600
7.12581560 11.68514895 5.51979870
5.57397680 12.40339680 6.06653400
7.12778640 13.06191345 6.65930745
3.49667480 6.22105395 9.65808660
5.13317640 5.49257115 9.56494050
4.95296060 7.25741610 9.87610875
6.95829760 1.31975655 7.21797030
5.52634320 2.23429905 7.73700600
6.12168840 2.36796105 6.00936630
3.50332720 11.00358975 7.74436005
3.86260380 10.42196925 6.10596495
3.34512500 9.26926080 7.35735720
4.26241780 6.69491175 5.00138430
5.89190180 6.20059470 4.45940460
4.83471680 5.04701355 5.34312465
6.51996580 8.70626370 5.68366440
7.57912680 8.42876805 7.06359630
6.52297600 8.46085560 6.76307505
5.53308000 10.38925635 10.34285355
6.59997140 12.13682775 6.38033655
4.54059820 6.38778915 9.34122840
6.43251780 2.31227970 7.08914145
3.94723400 10.17252030 7.17544200
5.16032380 6.09866745 5.27645475
5.91834520 6.71297145 6.91527150
5.72025400 9.87530685 7.68676230
5.86063680 9.48593640 9.28742340
6.60403700 11.26844970 7.50352980
4.57628700 6.60003150 7.91942190
7.32130980 3.27251295 7.49092200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1277130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4071. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 2256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.6782034E+03 (-0.2088134E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8717.58268261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.16781653
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00480144
eigenvalues EBANDS = -538.41244323
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 678.20344337 eV
energy without entropy = 678.19864193 energy(sigma->0) = 678.20184289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.5752060E+03 (-0.5215405E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8717.58268261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.16781653
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02230102
eigenvalues EBANDS = -1113.59129177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.99749237 eV
energy without entropy = 103.01979339 energy(sigma->0) = 103.00492604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.2484561E+03 (-0.2437608E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8717.58268261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.16781653
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01341439
eigenvalues EBANDS = -1362.08309855
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.45859900 eV
energy without entropy = -145.47201339 energy(sigma->0) = -145.46307047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2250928E+02 (-0.2237028E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8717.58268261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.16781653
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00630438
eigenvalues EBANDS = -1384.57265996
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.96787918 eV
energy without entropy = -167.96157480 energy(sigma->0) = -167.96577772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.4782911E+00 (-0.4773389E+00)
number of electron 86.9999929 magnetization 30.9695108
augmentation part 4.2435810 magnetization 30.1492300
Broyden mixing:
rms(total) = 0.41108E+01 rms(broyden)= 0.41084E+01
rms(prec ) = 0.42929E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8717.58268261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.16781653
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00746495
eigenvalues EBANDS = -1385.04979046
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.44617025 eV
energy without entropy = -168.43870530 energy(sigma->0) = -168.44368193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1000966E+03 (-0.2624074E+02)
number of electron 86.9999936 magnetization 27.0373473
augmentation part 3.8572342 magnetization 25.7060866
Broyden mixing:
rms(total) = 0.22746E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.23878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -8918.98874575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.25811640
PAW double counting = 4129.03861023 -4108.48478477
entropy T*S EENTRO = 0.00579850
eigenvalues EBANDS = -1178.47416101
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.34957596 eV
energy without entropy = -68.35537446 energy(sigma->0) = -68.35150880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.3895669E+02 (-0.5086250E+01)
number of electron 86.9999948 magnetization 24.1239458
augmentation part 3.5193734 magnetization 22.7359421
Broyden mixing:
rms(total) = 0.17516E+01 rms(broyden)= 0.17494E+01
rms(prec ) = 0.18266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
0.9829 0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -9011.27252594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.95478169
PAW double counting = 5329.61207254 -5309.72627335
entropy T*S EENTRO = -0.05948619
eigenvalues EBANDS = -1096.11042625
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.30626705 eV
energy without entropy = -107.24678086 energy(sigma->0) = -107.28643832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1537738E+02 (-0.1208373E+01)
number of electron 86.9999941 magnetization 19.5607605
augmentation part 3.5626080 magnetization 18.3667235
Broyden mixing:
rms(total) = 0.10542E+01 rms(broyden)= 0.10529E+01
rms(prec ) = 0.10871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
1.0481 1.0481 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -9043.19040877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.82810505
PAW double counting = 5988.18463533 -5968.25721164
entropy T*S EENTRO = 0.00083951
eigenvalues EBANDS = -1069.54520106
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.68365114 eV
energy without entropy = -122.68449065 energy(sigma->0) = -122.68393098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2100115E+02 (-0.9213887E+00)
number of electron 86.9999942 magnetization 15.8092992
augmentation part 3.5317260 magnetization 14.7247822
Broyden mixing:
rms(total) = 0.74870E+00 rms(broyden)= 0.74607E+00
rms(prec ) = 0.76789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
1.4710 1.2973 0.7510 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -9077.80737866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.64193180
PAW double counting = 6718.57331093 -6698.52335934
entropy T*S EENTRO = 0.01396247
eigenvalues EBANDS = -1041.87885479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.68479714 eV
energy without entropy = -143.69875962 energy(sigma->0) = -143.68945130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1860043E+02 (-0.7675858E+00)
number of electron 86.9999943 magnetization 13.1002906
augmentation part 3.5002350 magnetization 12.0932690
Broyden mixing:
rms(total) = 0.50879E+00 rms(broyden)= 0.50829E+00
rms(prec ) = 0.52855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
1.8440 1.4323 0.4572 0.7235 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -9099.36773880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.09297277
PAW double counting = 7075.56533228 -7055.43337850
entropy T*S EENTRO = 0.00776718
eigenvalues EBANDS = -1026.44576788
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.28522250 eV
energy without entropy = -162.29298968 energy(sigma->0) = -162.28781156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.8115303E+01 (-0.4460818E+00)
number of electron 86.9999942 magnetization 11.4172680
augmentation part 3.5247950 magnetization 10.4358121
Broyden mixing:
rms(total) = 0.52634E+00 rms(broyden)= 0.52462E+00
rms(prec ) = 0.55074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.1392 1.3170 0.8193 0.8193 0.4796 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6137.86734864
-Hartree energ DENC = -9105.07932822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.48072918
PAW double counting = 7143.19458987 -7122.97565678
entropy T*S EENTRO = 0.01736689
eigenvalues EBANDS = -1023.33381665
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.40052527 eV
energy without entropy = -170.41789216 energy(sigma->0) = -170.40631423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------