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 2023.04.23 21:47:42
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 = (SnO2)9 and 2*OH (again-5)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 1.41 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: (SnO2)9 and 2*OH (again-5)
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 0.165 0.500 0.657- 19 2.05 24 2.05 23 2.06 20 2.06 2 3.19
2 0.165 0.500 0.841- 19 2.05 24 2.05 22 2.06 21 2.06 1 3.19
3 0.331 0.000 0.749- 22 2.05 23 2.05 32 2.05 33 2.05 19 2.06 36 2.06
4 0.331 0.000 0.249- 29 2.05 30 2.05 38 2.05 39 2.05 25 2.06 40 2.06
5 0.165 0.500 0.157- 25 2.05 28 2.05 30 2.06 26 2.06 6 3.19
6 0.165 0.500 0.341- 25 2.05 28 2.05 29 2.06 27 2.06 5 3.19
7 0.484 0.500 0.680- 36 1.66 31 1.87 32 1.96 43 2.18 35 2.24 8 2.79
8 0.498 0.500 0.841- 36 2.05 31 2.05 33 2.06 34 2.06 7 2.79
9 0.665 0.000 0.749- 46 2.05 47 2.05 34 2.05 35 2.05 50 2.06 31 2.06
10 0.665 0.000 0.249- 52 2.05 53 2.05 41 2.05 42 2.05 54 2.06 37 2.06
11 0.498 0.500 0.157- 40 2.05 37 2.05 42 2.06 38 2.06 12 2.77
12 0.505 0.487 0.316- 37 1.66 40 1.83 41 2.07 39 2.13 44 2.20 11 2.77
13 0.831 0.500 0.657- 50 2.05 45 2.05 46 2.06 49 2.06 14 3.19
14 0.831 0.500 0.841- 50 2.05 45 2.05 47 2.06 48 2.06 13 3.19
15 0.998 0.000 0.749- 48 2.05 49 2.05 20 2.05 21 2.05 24 2.06 45 2.06
16 0.998 0.000 0.249- 55 2.05 56 2.05 26 2.05 27 2.05 51 2.06 28 2.06
17 0.831 0.500 0.157- 54 2.05 51 2.05 52 2.06 56 2.06 18 3.19
18 0.831 0.500 0.341- 54 2.05 51 2.05 53 2.06 55 2.06 17 3.19
19 0.229 0.693 0.749- 1 2.05 2 2.05 3 2.06
20 0.062 0.807 0.657- 15 2.05 1 2.06
21 0.062 0.807 0.841- 15 2.05 2 2.06
22 0.267 0.193 0.841- 3 2.05 2 2.06
23 0.267 0.193 0.657- 3 2.05 1 2.06
24 0.100 0.307 0.749- 1 2.05 2 2.05 15 2.06
25 0.229 0.307 0.249- 5 2.05 6 2.05 4 2.06
26 0.062 0.193 0.157- 16 2.05 5 2.06
27 0.062 0.193 0.341- 16 2.05 6 2.06
28 0.100 0.693 0.249- 5 2.05 6 2.05 16 2.06
29 0.267 0.807 0.341- 4 2.05 6 2.06
30 0.267 0.807 0.157- 4 2.05 5 2.06
31 0.562 0.693 0.749- 7 1.87 8 2.05 9 2.06
32 0.396 0.807 0.657- 7 1.96 3 2.05
33 0.396 0.807 0.841- 3 2.05 8 2.06
34 0.600 0.193 0.841- 9 2.05 8 2.06
35 0.600 0.193 0.657- 9 2.05 7 2.24
36 0.434 0.307 0.749- 7 1.66 8 2.05 3 2.06
37 0.562 0.307 0.249- 12 1.66 11 2.05 10 2.06
38 0.396 0.193 0.157- 4 2.05 11 2.06
39 0.396 0.193 0.341- 4 2.05 12 2.13
40 0.434 0.693 0.249- 12 1.83 11 2.05 4 2.06
41 0.600 0.807 0.341- 10 2.05 12 2.07
42 0.600 0.807 0.157- 10 2.05 11 2.06
43 0.481 0.460 0.556- 57 1.07 7 2.18
44 0.501 0.415 0.441- 58 1.09 12 2.20
45 0.896 0.693 0.749- 13 2.05 14 2.05 15 2.06
46 0.729 0.807 0.657- 9 2.05 13 2.06
47 0.729 0.807 0.841- 9 2.05 14 2.06
48 0.934 0.193 0.841- 15 2.05 14 2.06
49 0.934 0.193 0.657- 15 2.05 13 2.06
50 0.767 0.307 0.749- 13 2.05 14 2.05 9 2.06
51 0.896 0.307 0.249- 17 2.05 18 2.05 16 2.06
52 0.729 0.193 0.157- 10 2.05 17 2.06
53 0.729 0.193 0.341- 10 2.05 18 2.06
54 0.767 0.693 0.249- 17 2.05 18 2.05 10 2.06
55 0.934 0.807 0.341- 16 2.05 18 2.06
56 0.934 0.807 0.157- 16 2.05 17 2.06
57 0.442 0.631 0.531- 43 1.07
58 0.484 0.195 0.453- 44 1.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.7372700000
B/A-ratio = 3.0000000000
C/A-ratio = 3.6672513916
Lattice vectors:
A1 = ( 0.0000000000, -4.7372700000, 0.0000000000)
A2 = ( 14.2118100000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1169.6242
direct lattice vectors reciprocal lattice vectors
14.211810000 0.000000000 0.000000000 0.070364014 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 17.372760000 0.000000000 0.000000000 0.057561378
length of vectors
14.211810000 4.737270000 17.372760000 0.070364014 0.211092042 0.057561378
position of ions in fractional coordinates (direct lattice)
0.164611730 0.500000030 0.657091870
0.164611730 0.500000030 0.840504290
0.331278390 0.000000030 0.748798080
0.331278390 0.000000030 0.248798080
0.164611730 0.500000030 0.157091870
0.164611730 0.500000030 0.340504290
0.483903170 0.500016270 0.680364060
0.497945060 0.500000030 0.840504290
0.664611730 0.000000030 0.748798080
0.664611730 0.000000030 0.248798080
0.497945060 0.500000030 0.157091870
0.505153110 0.487276240 0.316129270
0.831278390 0.500000030 0.657091870
0.831278390 0.500000030 0.840504290
0.997945060 0.000000030 0.748798080
0.997945060 0.000000030 0.248798080
0.831278390 0.500000030 0.157091870
0.831278390 0.500000030 0.340504290
0.228945060 0.693000030 0.748798080
0.062278390 0.807000030 0.657091870
0.062278390 0.807000030 0.840504290
0.266945060 0.193000030 0.840504290
0.266945060 0.193000030 0.657091870
0.100278390 0.307000030 0.748798080
0.228945060 0.307000030 0.248798080
0.062278390 0.193000030 0.157091870
0.062278390 0.193000030 0.340504290
0.100278390 0.693000030 0.248798080
0.266945060 0.807000030 0.340504290
0.266945060 0.807000030 0.157091870
0.562278390 0.693000030 0.748798080
0.395611730 0.807000030 0.657091870
0.395611730 0.807000030 0.840504290
0.600278390 0.193000030 0.840504290
0.600278390 0.193000030 0.657091870
0.433611730 0.307000030 0.748798080
0.562278390 0.307000030 0.248798080
0.395611730 0.193000030 0.157091870
0.395611730 0.193000030 0.340504290
0.433611730 0.693000030 0.248798080
0.600278390 0.807000030 0.340504290
0.600278390 0.807000030 0.157091870
0.480634230 0.459753360 0.555595530
0.501193500 0.415217710 0.441207670
0.895611730 0.693000030 0.748798080
0.728945060 0.807000030 0.657091870
0.728945060 0.807000030 0.840504290
0.933611730 0.193000030 0.840504290
0.933611730 0.193000030 0.657091870
0.766945060 0.307000030 0.748798080
0.895611730 0.307000030 0.248798080
0.728945060 0.193000030 0.157091870
0.728945060 0.193000030 0.340504290
0.766945060 0.693000030 0.248798080
0.933611730 0.807000030 0.340504290
0.933611730 0.807000030 0.157091870
0.441551900 0.630955580 0.530724340
0.483800070 0.194586700 0.453481540
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
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 7 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.023454671 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.030156006 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.028780689 0.000000000 0.000000000 0.500000000
Length of vectors
0.023454671 0.030156006 0.028780689
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 22 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.333333 0.142857 0.000000 2.000000
-0.333333 0.142857 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.333333 0.285714 0.000000 2.000000
-0.333333 0.285714 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.333333 0.428571 0.000000 2.000000
-0.333333 0.428571 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.142857 0.500000 2.000000
0.333333 0.142857 0.500000 2.000000
-0.333333 0.142857 0.500000 2.000000
0.000000 0.285714 0.500000 2.000000
0.333333 0.285714 0.500000 2.000000
-0.333333 0.285714 0.500000 2.000000
0.000000 0.428571 0.500000 2.000000
0.333333 0.428571 0.500000 2.000000
-0.333333 0.428571 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.023455 0.000000 0.000000 2.000000
0.000000 0.030156 0.000000 2.000000
0.023455 0.030156 0.000000 2.000000
-0.023455 0.030156 0.000000 2.000000
0.000000 0.060312 0.000000 2.000000
0.023455 0.060312 0.000000 2.000000
-0.023455 0.060312 0.000000 2.000000
0.000000 0.090468 0.000000 2.000000
0.023455 0.090468 0.000000 2.000000
-0.023455 0.090468 0.000000 2.000000
0.000000 0.000000 0.028781 1.000000
0.023455 0.000000 0.028781 2.000000
0.000000 0.030156 0.028781 2.000000
0.023455 0.030156 0.028781 2.000000
-0.023455 0.030156 0.028781 2.000000
0.000000 0.060312 0.028781 2.000000
0.023455 0.060312 0.028781 2.000000
-0.023455 0.060312 0.028781 2.000000
0.000000 0.090468 0.028781 2.000000
0.023455 0.090468 0.028781 2.000000
-0.023455 0.090468 0.028781 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 22 k-points in BZ NKDIM = 22 number of bands NBANDS= 291
number of dos NEDOS = 301 number of ions NIONS = 58
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 151200
max r-space proj IRMAX = 1474 max aug-charges IRDMAX= 5972
dimension x,y,z NGX = 70 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 140 NGYF= 48 NGZF= 180
support grid NGXF= 140 NGYF= 48 NGZF= 180
ions per type = 18 38 2
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.42, 8.61 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.84, 17.22 a.u.
SYSTEM = (SnO2)9 and 2*OH (again-5)
POSCAR = (SnO2)9 and 2*OH (again-5)
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. 23.18 7.73 28.33*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.462E-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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 482.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.86E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.17 136.09
Fermi-wavevector in a.u.,A,eV,Ry = 1.218265 2.302187 20.193350 1.484169
Thomas-Fermi vector in A = 2.353557
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 50
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 : 1169.62
direct lattice vectors reciprocal lattice vectors
14.211810000 0.000000000 0.000000000 0.070364014 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 17.372760000 0.000000000 0.000000000 0.057561378
length of vectors
14.211810000 4.737270000 17.372760000 0.070364014 0.211092042 0.057561378
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.024
0.02345467 0.00000000 0.00000000 0.048
0.00000000 0.03015601 0.00000000 0.048
0.02345467 0.03015601 0.00000000 0.048
-0.02345467 0.03015601 0.00000000 0.048
0.00000000 0.06031201 0.00000000 0.048
0.02345467 0.06031201 0.00000000 0.048
-0.02345467 0.06031201 0.00000000 0.048
0.00000000 0.09046802 0.00000000 0.048
0.02345467 0.09046802 0.00000000 0.048
-0.02345467 0.09046802 0.00000000 0.048
0.00000000 0.00000000 0.02878069 0.024
0.02345467 0.00000000 0.02878069 0.048
0.00000000 0.03015601 0.02878069 0.048
0.02345467 0.03015601 0.02878069 0.048
-0.02345467 0.03015601 0.02878069 0.048
0.00000000 0.06031201 0.02878069 0.048
0.02345467 0.06031201 0.02878069 0.048
-0.02345467 0.06031201 0.02878069 0.048
0.00000000 0.09046802 0.02878069 0.048
0.02345467 0.09046802 0.02878069 0.048
-0.02345467 0.09046802 0.02878069 0.048
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.024
0.33333333 0.00000000 0.00000000 0.048
0.00000000 0.14285714 0.00000000 0.048
0.33333333 0.14285714 0.00000000 0.048
-0.33333333 0.14285714 0.00000000 0.048
0.00000000 0.28571429 0.00000000 0.048
0.33333333 0.28571429 0.00000000 0.048
-0.33333333 0.28571429 0.00000000 0.048
0.00000000 0.42857143 0.00000000 0.048
0.33333333 0.42857143 0.00000000 0.048
-0.33333333 0.42857143 0.00000000 0.048
0.00000000 0.00000000 0.50000000 0.024
0.33333333 0.00000000 0.50000000 0.048
0.00000000 0.14285714 0.50000000 0.048
0.33333333 0.14285714 0.50000000 0.048
-0.33333333 0.14285714 0.50000000 0.048
0.00000000 0.28571429 0.50000000 0.048
0.33333333 0.28571429 0.50000000 0.048
-0.33333333 0.28571429 0.50000000 0.048
0.00000000 0.42857143 0.50000000 0.048
0.33333333 0.42857143 0.50000000 0.048
-0.33333333 0.42857143 0.50000000 0.048
position of ions in fractional coordinates (direct lattice)
0.16461173 0.50000003 0.65709187
0.16461173 0.50000003 0.84050429
0.33127839 0.00000003 0.74879808
0.33127839 0.00000003 0.24879808
0.16461173 0.50000003 0.15709187
0.16461173 0.50000003 0.34050429
0.48390317 0.50001627 0.68036406
0.49794506 0.50000003 0.84050429
0.66461173 0.00000003 0.74879808
0.66461173 0.00000003 0.24879808
0.49794506 0.50000003 0.15709187
0.50515311 0.48727624 0.31612927
0.83127839 0.50000003 0.65709187
0.83127839 0.50000003 0.84050429
0.99794506 0.00000003 0.74879808
0.99794506 0.00000003 0.24879808
0.83127839 0.50000003 0.15709187
0.83127839 0.50000003 0.34050429
0.22894506 0.69300003 0.74879808
0.06227839 0.80700003 0.65709187
0.06227839 0.80700003 0.84050429
0.26694506 0.19300003 0.84050429
0.26694506 0.19300003 0.65709187
0.10027839 0.30700003 0.74879808
0.22894506 0.30700003 0.24879808
0.06227839 0.19300003 0.15709187
0.06227839 0.19300003 0.34050429
0.10027839 0.69300003 0.24879808
0.26694506 0.80700003 0.34050429
0.26694506 0.80700003 0.15709187
0.56227839 0.69300003 0.74879808
0.39561173 0.80700003 0.65709187
0.39561173 0.80700003 0.84050429
0.60027839 0.19300003 0.84050429
0.60027839 0.19300003 0.65709187
0.43361173 0.30700003 0.74879808
0.56227839 0.30700003 0.24879808
0.39561173 0.19300003 0.15709187
0.39561173 0.19300003 0.34050429
0.43361173 0.69300003 0.24879808
0.60027839 0.80700003 0.34050429
0.60027839 0.80700003 0.15709187
0.48063423 0.45975336 0.55559553
0.50119350 0.41521771 0.44120767
0.89561173 0.69300003 0.74879808
0.72894506 0.80700003 0.65709187
0.72894506 0.80700003 0.84050429
0.93361173 0.19300003 0.84050429
0.93361173 0.19300003 0.65709187
0.76694506 0.30700003 0.74879808
0.89561173 0.30700003 0.24879808
0.72894506 0.19300003 0.15709187
0.72894506 0.19300003 0.34050429
0.76694506 0.69300003 0.24879808
0.93361173 0.80700003 0.34050429
0.93361173 0.80700003 0.15709187
0.44155190 0.63095558 0.53072434
0.48380007 0.19458670 0.45348154
position of ions in cartesian coordinates (Angst):
2.33943063 2.36863514 11.41549936
2.33943063 2.36863514 14.60187931
4.70806554 0.00000014 13.00868933
4.70806554 0.00000014 4.32230933
2.33943063 2.36863514 2.72911936
2.33943063 2.36863514 5.91549931
6.87713991 2.36871208 11.81980153
7.07670058 2.36863514 14.60187931
9.44533563 0.00000014 13.00868933
9.44533563 0.00000014 4.32230933
7.07670058 2.36863514 2.72911936
7.17914002 2.30835911 5.49203794
11.81397054 2.36863514 11.41549936
11.81397054 2.36863514 14.60187931
14.18260558 0.00000014 13.00868933
14.18260558 0.00000014 4.32230933
11.81397054 2.36863514 2.72911936
11.81397054 2.36863514 5.91549931
3.25372369 3.28292825 13.00868933
0.88508865 3.82297703 11.41549936
0.88508865 3.82297703 14.60187931
3.79377247 0.91429325 14.60187931
3.79377247 0.91429325 11.41549936
1.42513743 1.45434203 13.00868933
3.25372369 1.45434203 4.32230933
0.88508865 0.91429325 2.72911936
0.88508865 0.91429325 5.91549931
1.42513743 3.28292825 4.32230933
3.79377247 3.82297703 5.91549931
3.79377247 3.82297703 2.72911936
7.99099365 3.28292825 13.00868933
5.62235874 3.82297703 11.41549936
5.62235874 3.82297703 14.60187931
8.53104243 0.91429325 14.60187931
8.53104243 0.91429325 11.41549936
6.16240752 1.45434203 13.00868933
7.99099365 1.45434203 4.32230933
5.62235874 0.91429325 2.72911936
5.62235874 0.91429325 5.91549931
6.16240752 3.28292825 4.32230933
8.53104243 3.82297703 5.91549931
8.53104243 3.82297703 2.72911936
6.83068236 2.17797580 9.65222780
7.12286680 1.96699840 7.66499496
12.72826374 3.28292825 13.00868933
10.35962869 3.82297703 11.41549936
10.35962869 3.82297703 14.60187931
13.26831252 0.91429325 14.60187931
13.26831252 0.91429325 11.41549936
10.89967747 1.45434203 13.00868933
12.72826374 1.45434203 4.32230933
10.35962869 0.91429325 2.72911936
10.35962869 0.91429325 5.91549931
10.89967747 3.28292825 4.32230933
13.26831252 3.82297703 5.91549931
13.26831252 3.82297703 2.72911936
6.27525171 2.98900694 9.22014658
6.87567467 0.92180974 7.87822596
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21273
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 21266
k-point 3 : 0.0000 0.1429 0.0000 plane waves: 21247
k-point 4 : 0.3333 0.1429 0.0000 plane waves: 21267
k-point 5 : -0.3333 0.1429 0.0000 plane waves: 21267
k-point 6 : 0.0000 0.2857 0.0000 plane waves: 21246
k-point 7 : 0.3333 0.2857 0.0000 plane waves: 21219
k-point 8 : -0.3333 0.2857 0.0000 plane waves: 21219
k-point 9 : 0.0000 0.4286 0.0000 plane waves: 21260
k-point 10 : 0.3333 0.4286 0.0000 plane waves: 21254
k-point 11 : -0.3333 0.4286 0.0000 plane waves: 21254
k-point 12 : 0.0000 0.0000 0.5000 plane waves: 21208
k-point 13 : 0.3333 0.0000 0.5000 plane waves: 21268
k-point 14 : 0.0000 0.1429 0.5000 plane waves: 21250
k-point 15 : 0.3333 0.1429 0.5000 plane waves: 21252
k-point 16 : -0.3333 0.1429 0.5000 plane waves: 21252
k-point 17 : 0.0000 0.2857 0.5000 plane waves: 21252
k-point 18 : 0.3333 0.2857 0.5000 plane waves: 21216
k-point 19 : -0.3333 0.2857 0.5000 plane waves: 21216
k-point 20 : 0.0000 0.4286 0.5000 plane waves: 21246
k-point 21 : 0.3333 0.4286 0.5000 plane waves: 21276
k-point 22 : -0.3333 0.4286 0.5000 plane waves: 21276
maximum and minimum number of plane-waves per node : 21276 21208
maximum number of plane-waves: 21276
maximum index in each direction:
IXMAX= 23 IYMAX= 7 IZMAX= 28
IXMIN= -23 IYMIN= -8 IZMIN= -28
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 834970. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9163. kBytes
fftplans : 14360. kBytes
grid : 32280. kBytes
one-center: 902. kBytes
wavefun : 748265. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 15 NGZ = 57
(NGX =140 NGY = 48 NGZ =180)
gives a total of 40185 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 482.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1396
Maximum index for augmentation-charges 1980 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.168
Maximum number of real-space cells 2x 6x 2
Maximum number of reciprocal cells 4x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 12993
total energy-change (2. order) : 0.7908679E+04 (-0.1749617E+05)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -33944.49681663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2083.03654339
PAW double counting = 41413.02488901 -42151.55089462
entropy T*S EENTRO = -0.00346717
eigenvalues EBANDS = 2477.02403996
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7908.67878363 eV
energy without entropy = 7908.68225080 energy(sigma->0) = 7908.67993935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 14442
total energy-change (2. order) :-0.6629316E+04 (-0.6406488E+04)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -33944.49681663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2083.03654339
PAW double counting = 41413.02488901 -42151.55089462
entropy T*S EENTRO = 0.00802118
eigenvalues EBANDS = -4152.30311758
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1279.36311444 eV
energy without entropy = 1279.35509325 energy(sigma->0) = 1279.36044071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 13977
total energy-change (2. order) :-0.1494785E+04 (-0.1421045E+04)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -33944.49681663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2083.03654339
PAW double counting = 41413.02488901 -42151.55089462
entropy T*S EENTRO = 0.02408061
eigenvalues EBANDS = -5647.10375396
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.42146252 eV
energy without entropy = -215.44554312 energy(sigma->0) = -215.42948938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 14943
total energy-change (2. order) :-0.1631168E+03 (-0.1586714E+03)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -33944.49681663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2083.03654339
PAW double counting = 41413.02488901 -42151.55089462
entropy T*S EENTRO = 0.01654711
eigenvalues EBANDS = -5810.21306943
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53831149 eV
energy without entropy = -378.55485860 energy(sigma->0) = -378.54382719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 15033
total energy-change (2. order) :-0.7022618E+01 (-0.6964514E+01)
number of electron 482.0000142 magnetization
augmentation part 168.3232520 magnetization
Broyden mixing:
rms(total) = 0.49972E+01 rms(broyden)= 0.49922E+01
rms(prec ) = 0.56694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -33944.49681663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2083.03654339
PAW double counting = 41413.02488901 -42151.55089462
entropy T*S EENTRO = 0.01688934
eigenvalues EBANDS = -5817.23602969
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56092951 eV
energy without entropy = -385.57781885 energy(sigma->0) = -385.56655929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 20181
total energy-change (2. order) : 0.6999274E+02 (-0.2959565E+02)
number of electron 482.0000137 magnetization
augmentation part 158.6872249 magnetization
Broyden mixing:
rms(total) = 0.24883E+01 rms(broyden)= 0.24810E+01
rms(prec ) = 0.27882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -34503.49783455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2122.39099690
PAW double counting = 47947.01508834 -48637.71893574
entropy T*S EENTRO = 0.03144592
eigenvalues EBANDS = -5275.43343817
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.56818763 eV
energy without entropy = -315.59963354 energy(sigma->0) = -315.57866960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 19398
total energy-change (2. order) :-0.3337605E+01 (-0.1484902E+02)
number of electron 482.0000154 magnetization
augmentation part 158.8627702 magnetization
Broyden mixing:
rms(total) = 0.21627E+01 rms(broyden)= 0.21586E+01
rms(prec ) = 0.26419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
0.7852 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -34484.03394329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2119.60646888
PAW double counting = 51673.05435768 -52377.28998962
entropy T*S EENTRO = -0.02475280
eigenvalues EBANDS = -5281.86242323
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.90579272 eV
energy without entropy = -318.88103991 energy(sigma->0) = -318.89754178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 20973
total energy-change (2. order) : 0.3361344E+01 (-0.5647487E+01)
number of electron 482.0000144 magnetization
augmentation part 159.6041318 magnetization
Broyden mixing:
rms(total) = 0.15302E+01 rms(broyden)= 0.15273E+01
rms(prec ) = 0.18905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
0.7490 0.7490 0.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 958.02287395
Ewald energy TEWEN = -13453.21750092
-Hartree energ DENC = -34473.86148538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2118.18102344
PAW double counting = 53139.10970415 -53851.51732697
entropy T*S EENTRO = 0.03488184
eigenvalues EBANDS = -5279.13573586
atomic energy EATOM = 50526.83911664
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.54444911 eV
energy without entropy = -315.57933095 energy(sigma->0) = -315.55607639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------