vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.07.23 19:41:11
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 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 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 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 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-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 = 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 = 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 Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (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 Sn_d 06Sep2000 :
energy of atom 3 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.450 0.631 0.553- 25 2.04 61 2.07 52 2.15 45 2.15 32 2.18 72 2.30 51 2.31 9 3.41
8 3.42 16 3.47 7 3.48
2 0.550 0.369 0.447- 26 2.04 62 2.07 51 2.15 46 2.15 31 2.18 71 2.30 52 2.31 10 3.41
7 3.42 15 3.47 8 3.48
3 0.771 0.642 0.664- 27 1.97 63 2.08 47 2.15 30 2.17 50 2.31 70 2.42 11 3.36 18 3.41
6 3.47
4 0.230 0.359 0.338- 28 1.97 64 2.07 48 2.14 29 2.17 49 2.31 69 2.41 12 3.35 17 3.41
5 3.46
5 0.240 0.873 0.399- 33 2.10 57 2.11 29 2.11 41 2.13 48 2.18 49 2.22 24 3.35 9 3.41
17 3.42 13 3.44 4 3.46
6 0.760 0.128 0.603- 34 2.10 58 2.11 30 2.11 42 2.14 47 2.17 50 2.21 23 3.35 10 3.41
18 3.41 14 3.44 3 3.47
7 0.559 0.898 0.480- 31 2.05 59 2.07 43 2.17 35 2.18 45 2.18 51 2.26 46 2.26 22 3.37
2 3.42 19 3.46 15 3.47 11 3.47 1 3.48
8 0.441 0.102 0.520- 32 2.05 60 2.07 44 2.17 36 2.18 46 2.18 52 2.26 45 2.26 21 3.37
1 3.42 20 3.46 12 3.47 16 3.47 2 3.48
9 0.337 0.696 0.723- 33 2.07 32 2.08 68 2.15 53 2.16 61 2.17 56 2.24 41 2.30 5 3.41
1 3.41 24 3.43 21 3.44
10 0.663 0.305 0.278- 34 2.07 31 2.08 67 2.15 54 2.16 62 2.17 55 2.25 42 2.30 6 3.41
2 3.41 23 3.43 22 3.44
11 0.657 0.710 0.810- 30 2.04 35 2.04 66 2.15 63 2.16 55 2.18 54 2.31 43 2.32 3 3.36
23 3.44 22 3.47 7 3.47
12 0.343 0.291 0.190- 36 2.04 29 2.05 65 2.15 64 2.16 56 2.17 53 2.30 44 2.31 4 3.35
24 3.45 8 3.47 21 3.47
13 0.228 0.419 0.803- 37 1.99 28 2.09 49 2.13 53 2.14 41 2.30 69 2.33 17 3.25 5 3.44
14 0.772 0.582 0.200- 38 2.00 27 2.08 50 2.12 54 2.14 42 2.30 70 2.31 18 3.24 6 3.44
15 0.548 0.440 0.886- 39 2.04 26 2.07 51 2.17 55 2.19 25 2.20 43 2.25 71 2.28 16 3.40
19 3.42 7 3.47 2 3.47
16 0.452 0.560 0.114- 40 2.04 25 2.07 52 2.17 56 2.19 26 2.20 44 2.25 72 2.28 15 3.40
20 3.42 8 3.47 1 3.47
17 0.237 0.981 0.808- 37 2.01 69 2.04 57 2.11 41 2.20 48 2.22 68 2.30 13 3.25 4 3.41
5 3.42 21 3.42
18 0.763 0.020 0.195- 38 2.02 70 2.04 58 2.11 42 2.20 47 2.22 67 2.30 14 3.24 6 3.41
3 3.41 22 3.42
19 0.556 0.969 0.917- 59 2.04 40 2.09 43 2.15 39 2.16 71 2.17 46 2.28 66 2.30 20 3.39
15 3.42 22 3.45 7 3.46
20 0.444 0.031 0.083- 60 2.04 39 2.09 44 2.15 40 2.16 72 2.17 45 2.28 65 2.30 19 3.39
16 3.42 21 3.45 8 3.46
21 0.347 0.225 0.749- 61 2.03 36 2.07 69 2.13 65 2.16 60 2.17 68 2.26 53 2.28 8 3.37
17 3.42 9 3.44 20 3.45 12 3.47
22 0.653 0.776 0.251- 62 2.03 35 2.07 70 2.14 66 2.16 59 2.17 67 2.27 54 2.27 7 3.37
18 3.42 10 3.44 19 3.45 11 3.47
23 0.667 0.235 0.844- 63 2.04 34 2.09 67 2.13 71 2.19 58 2.26 66 2.27 55 2.28 6 3.35
10 3.43 11 3.44
24 0.333 0.765 0.157- 64 2.04 33 2.10 68 2.13 72 2.19 57 2.25 65 2.27 56 2.29 5 3.35
9 3.43 12 3.45
25 0.473 0.565 0.839- 1 2.04 16 2.07 15 2.20
26 0.527 0.435 0.161- 2 2.04 15 2.07 16 2.20
27 0.795 0.559 0.941- 3 1.97 14 2.08
28 0.205 0.444 0.062- 4 1.97 13 2.09
29 0.277 0.148 0.287- 12 2.05 5 2.11 4 2.17
30 0.723 0.852 0.713- 11 2.04 6 2.11 3 2.17
31 0.597 0.157 0.398- 7 2.05 10 2.08 2 2.18
32 0.403 0.843 0.602- 8 2.05 9 2.08 1 2.18
33 0.313 0.771 0.431- 9 2.07 24 2.10 5 2.10
34 0.687 0.229 0.570- 10 2.07 23 2.09 6 2.10
35 0.633 0.777 0.524- 11 2.04 22 2.07 7 2.18
36 0.367 0.223 0.476- 12 2.04 21 2.07 8 2.18
37 0.192 0.166 0.866- 13 1.99 17 2.01
38 0.809 0.834 0.140- 14 2.00 18 2.02
39 0.509 0.181 0.964- 15 2.04 20 2.09 19 2.16
40 0.491 0.819 0.036- 16 2.04 19 2.09 20 2.16
41 0.252 0.741 0.716- 5 2.13 17 2.20 13 2.30 9 2.30
42 0.747 0.261 0.285- 6 2.14 18 2.20 10 2.30 14 2.30
43 0.572 0.754 0.801- 19 2.15 7 2.17 15 2.25 11 2.32
44 0.428 0.246 0.199- 20 2.15 8 2.17 16 2.25 12 2.31
45 0.482 0.919 0.389- 1 2.15 7 2.18 8 2.26 20 2.28
46 0.518 0.081 0.611- 2 2.15 8 2.18 7 2.26 19 2.28
47 0.798 0.937 0.493- 3 2.15 6 2.17 18 2.22
48 0.202 0.066 0.508- 4 2.14 5 2.18 17 2.22
49 0.212 0.566 0.490- 13 2.13 5 2.22 4 2.31
50 0.788 0.433 0.512- 14 2.12 6 2.21 3 2.31
51 0.534 0.583 0.565- 2 2.15 15 2.17 7 2.26 1 2.31
52 0.466 0.417 0.435- 1 2.15 16 2.17 8 2.26 2 2.31
53 0.305 0.406 0.881- 13 2.14 9 2.16 21 2.28 12 2.30
54 0.695 0.595 0.120- 14 2.14 10 2.16 22 2.27 11 2.31
55 0.625 0.417 0.977- 11 2.18 15 2.19 10 2.25 23 2.28
56 0.375 0.583 0.023- 12 2.17 16 2.19 9 2.24 24 2.29
57 0.254 0.869 0.117- 5 2.11 17 2.11 24 2.25
58 0.746 0.129 0.886- 6 2.11 18 2.11 23 2.26
59 0.579 0.899 0.205- 19 2.04 7 2.07 22 2.17
60 0.421 0.101 0.795- 20 2.04 8 2.07 21 2.17
61 0.383 0.486 0.668- 21 2.03 1 2.07 9 2.17
62 0.617 0.514 0.332- 22 2.03 2 2.07 10 2.17
63 0.703 0.499 0.757- 23 2.04 3 2.08 11 2.16
64 0.297 0.501 0.245- 24 2.04 4 2.07 12 2.16
65 0.360 0.079 0.070- 12 2.15 21 2.16 24 2.27 20 2.30
66 0.640 0.921 0.930- 11 2.15 22 2.16 23 2.27 19 2.30
67 0.680 0.090 0.161- 23 2.13 10 2.15 22 2.27 18 2.30
68 0.320 0.911 0.840- 24 2.13 9 2.15 21 2.26 17 2.30
69 0.272 0.245 0.656- 17 2.04 21 2.13 13 2.33 4 2.41
70 0.728 0.755 0.345- 18 2.04 22 2.14 14 2.31 3 2.42
71 0.590 0.257 0.753- 19 2.17 23 2.19 15 2.28 2 2.30
72 0.410 0.743 0.247- 20 2.17 24 2.19 16 2.28 1 2.30
73 0.927 0.700 0.524- 75 1.71 76 1.71 77 1.72 74 1.73
74 0.872 0.598 0.643- 73 1.73
75 0.920 0.950 0.389- 73 1.71
76 0.943 0.587 0.371- 73 1.71
77 0.971 0.652 0.707- 73 1.72
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4464037618
B/A-ratio = 2.1754444511
C/A-ratio = 1.5389053929
COS(beta) = -0.9782694879
Lattice vectors:
A1 = ( 0.0000000000, -10.5248739600, -6.6437937000)
A2 = ( -27.0764600000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9646739600, 6.6437937000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained 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 : 1338.3487
direct lattice vectors reciprocal lattice vectors
27.076460000 0.000000000 0.000000000 0.036932450 0.000000000 0.000000000
0.000000000 7.439800000 0.000000000 0.000000000 0.134412215 -0.062414886
0.000000000 3.085073960 6.643793700 0.000000000 0.000000000 0.150516414
length of vectors
27.076460000 7.439800000 7.325140003 0.036932450 0.148196699 0.150516414
position of ions in fractional coordinates (direct lattice)
0.449595840 0.630511780 0.553174310
0.550404160 0.369488220 0.446825690
0.770909330 0.641947330 0.664214640
0.229972710 0.358535870 0.337978950
0.239960790 0.872509690 0.398712530
0.759840560 0.128281180 0.602863480
0.558855400 0.897795720 0.479669270
0.441144600 0.102204280 0.520330730
0.336697710 0.695890300 0.723136060
0.663284640 0.304692390 0.277662770
0.657205770 0.709902500 0.809671510
0.343002360 0.290632740 0.190354870
0.228089560 0.418650660 0.802713270
0.771583500 0.582416740 0.200347070
0.547867590 0.439575800 0.886217900
0.452132410 0.560424200 0.113782100
0.236983010 0.981222240 0.807637300
0.762847400 0.019695610 0.194719420
0.556376460 0.968592340 0.917424570
0.443623540 0.031407660 0.082575430
0.347282480 0.224575260 0.749220380
0.652710310 0.775839740 0.250849890
0.667298120 0.235496870 0.843912070
0.332612250 0.765429110 0.157019250
0.472754010 0.564657250 0.839491710
0.527245990 0.435342750 0.160508290
0.795049900 0.558726230 0.941149050
0.204611160 0.443730720 0.062105110
0.276895520 0.148494690 0.286664580
0.723081090 0.851901280 0.713085920
0.597494450 0.156610040 0.397573560
0.402505550 0.843389960 0.602426440
0.313148460 0.771486710 0.431311910
0.686669880 0.229213630 0.569918190
0.633315390 0.776672670 0.523947660
0.366684610 0.223327330 0.476052340
0.192017680 0.166169880 0.865832050
0.808630160 0.833550550 0.140332530
0.509478900 0.181138900 0.963816720
0.490521100 0.818861100 0.036183280
0.252388270 0.740523560 0.715886060
0.747395720 0.260532760 0.285057870
0.572447500 0.753695490 0.800745490
0.427552500 0.246304510 0.199254510
0.481769450 0.918952180 0.388612590
0.518230550 0.081047820 0.611387410
0.797834380 0.937098650 0.493012890
0.202079970 0.065999670 0.508213150
0.211710680 0.566126400 0.490397800
0.787902830 0.433001210 0.511791630
0.533948350 0.582658540 0.565412140
0.466051650 0.417341460 0.434587860
0.304644930 0.405682100 0.881286220
0.695177180 0.595013470 0.119878770
0.625300690 0.417048660 0.977396790
0.374699310 0.582951340 0.022603210
0.253745820 0.869098090 0.117067400
0.746231360 0.128959480 0.885581950
0.578618850 0.899480670 0.205347450
0.421381150 0.100519330 0.794652550
0.383494240 0.486156780 0.668373950
0.616505760 0.513843220 0.331626050
0.703332490 0.499026540 0.756878010
0.297233680 0.500722070 0.245175410
0.359716050 0.078905900 0.070089810
0.640283950 0.921094100 0.929910190
0.679728760 0.089890030 0.160598050
0.320179840 0.910538620 0.840315320
0.272105370 0.245019870 0.656297430
0.727932610 0.755429130 0.345234760
0.589609080 0.257280060 0.753349590
0.410390920 0.742719940 0.246650410
0.926789830 0.699884550 0.523923300
0.871795900 0.597790160 0.643012440
0.920013920 0.950328420 0.389135660
0.942869830 0.587204440 0.370949580
0.971018250 0.651868440 0.706891010
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
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.067206 -0.031207 1.000000
0.000000 0.000000 0.075258 1.000000
0.000000 0.067206 0.044051 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 356
number of dos NEDOS = 301 number of ions NIONS = 77
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 181440
max r-space proj IRMAX = 2377 max aug-charges IRDMAX= 6253
dimension x,y,z NGX = 140 NGY = 36 NGZ = 36
dimension x,y,z NGXF= 280 NGYF= 72 NGZF= 72
support grid NGXF= 280 NGYF= 72 NGZF= 72
ions per type = 24 48 1 4
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.04, 8.17 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.19, 16.09, 16.34 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 44.15 12.13 11.95*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 -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= -0.168E-25a.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 = 91.22 16.00118.71 1.00
Ionic Valenz
ZVAL = 12.00 6.00 14.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.41 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 594.0000 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 = 0.70E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.38 117.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.248765 2.359823 21.217100 1.559413
Thomas-Fermi vector in A = 2.382836
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
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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 59
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
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energy-cutoff : 400.00
volume of cell : 1338.35
direct lattice vectors reciprocal lattice vectors
27.076460000 0.000000000 0.000000000 0.036932450 0.000000000 0.000000000
0.000000000 7.439800000 0.000000000 0.000000000 0.134412215 -0.062414886
0.000000000 3.085073960 6.643793700 0.000000000 0.000000000 0.150516414
length of vectors
27.076460000 7.439800000 7.325140003 0.036932450 0.148196699 0.150516414
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.06720611 -0.03120744 0.250
0.00000000 0.00000000 0.07525821 0.250
0.00000000 0.06720611 0.04405076 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)
0.44959584 0.63051178 0.55317431
0.55040416 0.36948822 0.44682569
0.77090933 0.64194733 0.66421464
0.22997271 0.35853587 0.33797895
0.23996079 0.87250969 0.39871253
0.75984056 0.12828118 0.60286348
0.55885540 0.89779572 0.47966927
0.44114460 0.10220428 0.52033073
0.33669771 0.69589030 0.72313606
0.66328464 0.30469239 0.27766277
0.65720577 0.70990250 0.80967151
0.34300236 0.29063274 0.19035487
0.22808956 0.41865066 0.80271327
0.77158350 0.58241674 0.20034707
0.54786759 0.43957580 0.88621790
0.45213241 0.56042420 0.11378210
0.23698301 0.98122224 0.80763730
0.76284740 0.01969561 0.19471942
0.55637646 0.96859234 0.91742457
0.44362354 0.03140766 0.08257543
0.34728248 0.22457526 0.74922038
0.65271031 0.77583974 0.25084989
0.66729812 0.23549687 0.84391207
0.33261225 0.76542911 0.15701925
0.47275401 0.56465725 0.83949171
0.52724599 0.43534275 0.16050829
0.79504990 0.55872623 0.94114905
0.20461116 0.44373072 0.06210511
0.27689552 0.14849469 0.28666458
0.72308109 0.85190128 0.71308592
0.59749445 0.15661004 0.39757356
0.40250555 0.84338996 0.60242644
0.31314846 0.77148671 0.43131191
0.68666988 0.22921363 0.56991819
0.63331539 0.77667267 0.52394766
0.36668461 0.22332733 0.47605234
0.19201768 0.16616988 0.86583205
0.80863016 0.83355055 0.14033253
0.50947890 0.18113890 0.96381672
0.49052110 0.81886110 0.03618328
0.25238827 0.74052356 0.71588606
0.74739572 0.26053276 0.28505787
0.57244750 0.75369549 0.80074549
0.42755250 0.24630451 0.19925451
0.48176945 0.91895218 0.38861259
0.51823055 0.08104782 0.61138741
0.79783438 0.93709865 0.49301289
0.20207997 0.06599967 0.50821315
0.21171068 0.56612640 0.49039780
0.78790283 0.43300121 0.51179163
0.53394835 0.58265854 0.56541214
0.46605165 0.41734146 0.43458786
0.30464493 0.40568210 0.88128622
0.69517718 0.59501347 0.11987877
0.62530069 0.41704866 0.97739679
0.37469931 0.58295134 0.02260321
0.25374582 0.86909809 0.11706740
0.74623136 0.12895948 0.88558195
0.57861885 0.89948067 0.20534745
0.42138115 0.10051933 0.79465255
0.38349424 0.48615678 0.66837395
0.61650576 0.51384322 0.33162605
0.70333249 0.49902654 0.75687801
0.29723368 0.50072207 0.24517541
0.35971605 0.07890590 0.07008981
0.64028395 0.92109410 0.92991019
0.67972876 0.08989003 0.16059805
0.32017984 0.91053862 0.84031532
0.27210537 0.24501987 0.65629743
0.72793261 0.75542913 0.34523476
0.58960908 0.25728006 0.75334959
0.41039092 0.74271994 0.24665041
0.92678983 0.69988455 0.52392330
0.87179590 0.59779016 0.64301244
0.92001392 0.95032842 0.38913566
0.94286983 0.58720444 0.37094958
0.97101825 0.65186844 0.70689101
position of ions in cartesian coordinates (Angst):
12.17346378 6.39746520 3.67517600
14.90299622 4.12740876 2.96861770
20.87349564 6.82511104 4.41290504
6.22684688 3.71012522 2.24546242
6.49728873 7.72135524 2.64896379
20.57379253 2.81426475 4.00530059
15.13182588 8.15923577 3.18682367
11.94463412 2.36563819 3.45697003
9.11658208 7.40821288 4.80436680
17.95940002 3.12346062 1.84473416
17.79480574 7.77942911 5.37929048
9.28728968 2.74950831 1.26467849
6.17585785 5.59110699 5.33306137
20.89174977 4.95114959 1.33106460
14.83431489 6.00440380 5.88784890
12.24214511 4.52047016 0.75594480
6.41666099 9.79171802 5.36577561
20.65520711 0.74725521 1.29367566
15.06470496 10.03645594 6.09517958
12.01175504 0.48841802 0.54861412
9.40318018 3.98219530 4.97766564
17.67308460 6.54598296 1.66659492
18.06807085 4.35558077 5.60677769
9.00596228 6.17905549 1.04320350
12.80050504 6.79083102 5.57740973
14.27595496 3.73404294 1.06638397
21.52713682 7.06032583 6.25280013
5.54014589 3.49286667 0.41261354
7.49735047 1.98915223 1.90454033
19.57847621 8.53789795 4.73759574
16.17803458 2.39169121 2.64139671
10.89842542 8.13318275 4.00239699
8.47895175 7.07033597 2.86554735
18.59258954 3.46354333 3.78641888
17.14793882 7.39470661 3.48100016
9.92852118 3.13016735 3.16279354
5.19915903 3.90742658 5.75240952
21.89484218 6.63438562 0.93234038
13.79488506 4.32108305 6.40339945
13.28157494 6.20379091 0.24039425
6.83378090 7.71790862 4.75619930
20.23683032 2.81773624 1.89386568
15.49985184 8.07770277 5.31998784
11.57660816 2.44717119 1.32380586
13.04461124 8.03571901 2.58186188
14.03184876 2.48915495 4.06193182
21.60253068 8.49280777 3.27547593
5.47161022 2.05889950 3.37646332
5.73237576 5.72478067 3.25810181
21.33361946 4.80035743 3.40023801
14.45743114 6.07920128 3.75648161
12.61902886 4.44567268 2.88731209
8.24870626 5.73702686 5.85508384
18.82293711 4.79661609 0.79644982
16.93092912 6.11810001 6.49362264
10.14553088 4.40677395 0.15017106
6.87053855 6.82707756 0.77777165
20.20530357 3.69151855 5.88362378
15.66695015 7.32546836 1.36428609
11.40950985 3.19940560 5.27950761
10.38366645 5.67889228 4.44053864
16.69279355 4.84598168 2.20325506
19.04375403 6.04768229 5.02854135
8.04803585 4.48165633 1.62889484
9.73983724 0.80327636 0.46566224
17.33662276 9.72159760 6.17813146
18.40464858 1.16422071 1.06698031
8.66933663 9.36666014 5.58288163
7.36765017 3.84762494 4.36030473
19.70983820 6.68531641 2.29366852
15.96452667 4.23825139 5.00509926
11.11193333 6.28662257 1.63869444
25.09418776 6.82334320 3.48083832
23.60514681 6.43118017 4.27204200
24.91072010 8.27076567 2.58533705
25.52957724 5.51309048 2.46451248
26.29173681 7.03058187 4.69643804
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