vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.02.25 21:06:02
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = kainite_222_700_D2_0.02_e5
PREC = Normal
ENCUT = 700
IBRION = 2
NSW = 600
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32
NPAR = 32
POTCAR: PAW_PBE K_sv 06Sep2000
POTCAR: PAW_PBE Mg 13Apr2007
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE K_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Mg 13Apr2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE K_sv 06Sep2000 :
energy of atom 1 EATOM= -775.0067
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE Mg 13Apr2007 :
energy of atom 2 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.0091 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
POSCAR: kainite_222_700_D2_0.02_e5
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 0.695 0.000 0.421- 48 2.91 45 2.91 57 2.93 60 2.93 32 3.27 29 3.27 28 3.31 26 3.35
17 3.56 20 3.56 9 4.04 4 4.26
2 0.305 0.000 0.579- 46 2.91 47 2.91 59 2.93 58 2.93 30 3.27 31 3.27 27 3.31 25 3.35
19 3.56 18 3.56 9 4.04 3 4.26
3 0.190 0.000 0.928- 64 2.85 61 2.85 52 2.85 49 2.85 27 3.18 31 3.19 30 3.19 25 3.27
23 3.45 22 3.45 10 3.92 2 4.26 6 4.30 7 4.30
4 0.810 0.000 0.072- 62 2.85 63 2.85 50 2.85 51 2.85 28 3.18 29 3.19 32 3.19 26 3.27
21 3.45 24 3.45 10 3.92 1 4.26 8 4.30 5 4.30
5 0.888 0.615 0.841- 41 2.85 61 2.86 83 2.88 63 2.88 33 2.89 69 2.96 57 3.00 29 3.13
85 3.18 22 3.45 17 3.52 11 3.69 7 4.00 14 4.03 4 4.30
6 0.497 0.615 0.159- 42 2.85 62 2.86 84 2.88 64 2.88 34 2.89 70 2.96 58 3.00 30 3.13
86 3.18 21 3.45 18 3.52 12 3.69 8 4.00 13 4.03 3 4.30
7 0.112 0.385 0.159- 43 2.85 63 2.86 81 2.88 61 2.88 35 2.89 71 2.96 59 3.00 31 3.13
86 3.18 24 3.45 19 3.52 11 3.69 5 4.00 16 4.03 3 4.30
8 0.503 0.385 0.841- 44 2.85 64 2.86 82 2.88 62 2.88 36 2.89 72 2.96 60 3.00 32 3.13
85 3.18 23 3.45 20 3.52 12 3.69 6 4.00 15 4.03 4 4.30
9 0.500 0.000 0.500- 67 2.03 68 2.03 47 2.09 45 2.09 46 2.09 48 2.09 1 4.04 2 4.04
10 0.000 0.000 0.000- 65 2.07 66 2.07 49 2.08 51 2.08 50 2.08 52 2.08 3 3.92 4 3.92
11 0.000 0.500 0.500- 81 2.05 83 2.05 69 2.07 71 2.07 57 2.10 59 2.10 5 3.69 7 3.69
12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.07 72 2.07 58 2.10 60 2.10 6 3.69 8 3.69
13 0.751 0.502 0.247- 34 2.04 73 2.07 37 2.08 78 2.08 53 2.11 42 2.13 6 4.03
14 0.747 0.502 0.753- 33 2.04 74 2.07 38 2.08 77 2.08 54 2.11 41 2.13 5 4.03
15 0.249 0.498 0.753- 36 2.04 75 2.07 39 2.08 80 2.08 55 2.11 44 2.13 8 4.03
16 0.253 0.498 0.247- 35 2.04 76 2.07 40 2.08 79 2.08 56 2.11 43 2.13 7 4.03
17 0.767 0.658 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.56
18 0.575 0.658 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.56
19 0.233 0.342 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.56
20 0.425 0.342 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.56
21 0.731 0.344 0.989- 62 1.47 34 1.49 54 1.49 50 1.52 6 3.45 4 3.45
22 0.925 0.344 0.011- 61 1.47 33 1.49 53 1.49 49 1.52 5 3.45 3 3.45
23 0.269 0.656 0.011- 64 1.47 36 1.49 56 1.49 52 1.52 8 3.45 3 3.45
24 0.075 0.656 0.989- 63 1.47 35 1.49 55 1.49 51 1.52 7 3.45 4 3.45
25 0.209 0.000 0.270- 3 3.27 2 3.35
26 0.791 0.000 0.730- 4 3.27 1 3.35
27 0.140 0.000 0.603- 3 3.18 2 3.31
28 0.860 0.000 0.397- 4 3.18 1 3.31
29 0.796 0.776 0.135- 5 3.13 4 3.19 1 3.27
30 0.428 0.776 0.865- 6 3.13 3 3.19 2 3.27
31 0.204 0.224 0.865- 7 3.13 3 3.19 2 3.27
32 0.572 0.224 0.135- 8 3.13 4 3.19 1 3.27
33 0.828 0.483 0.920- 22 1.49 14 2.04 5 2.89
34 0.688 0.483 0.080- 21 1.49 13 2.04 6 2.89
35 0.172 0.517 0.080- 24 1.49 16 2.04 7 2.89
36 0.312 0.517 0.920- 23 1.49 15 2.04 8 2.89
37 0.812 0.519 0.423- 17 1.48 13 2.08
38 0.669 0.519 0.577- 18 1.48 14 2.08
39 0.188 0.481 0.577- 19 1.48 15 2.08
40 0.331 0.481 0.423- 20 1.48 16 2.08
41 0.756 0.635 0.657- 17 1.48 14 2.13 5 2.85
42 0.609 0.635 0.343- 18 1.48 13 2.13 6 2.85
43 0.244 0.365 0.343- 19 1.48 16 2.13 7 2.85
44 0.391 0.365 0.657- 20 1.48 15 2.13 8 2.85
45 0.660 0.822 0.455- 17 1.51 9 2.09 1 2.91
46 0.518 0.822 0.545- 18 1.51 9 2.09 2 2.91
47 0.340 0.178 0.545- 19 1.51 9 2.09 2 2.91
48 0.482 0.178 0.455- 20 1.51 9 2.09 1 2.91
49 0.978 0.181 0.950- 22 1.52 10 2.08 3 2.85
50 0.841 0.181 0.050- 21 1.52 10 2.08 4 2.85
51 0.022 0.819 0.050- 24 1.52 10 2.08 4 2.85
52 0.159 0.819 0.950- 23 1.52 10 2.08 3 2.85
53 0.893 0.369 0.155- 22 1.49 13 2.11
54 0.738 0.369 0.845- 21 1.49 14 2.11
55 0.107 0.631 0.845- 24 1.49 15 2.11
56 0.262 0.631 0.155- 23 1.49 16 2.11
57 0.838 0.667 0.531- 17 1.49 11 2.10 1 2.93 5 3.00
58 0.495 0.667 0.469- 18 1.49 12 2.10 2 2.93 6 3.00
59 0.162 0.333 0.469- 19 1.49 11 2.10 2 2.93 7 3.00
60 0.505 0.333 0.531- 20 1.49 12 2.10 1 2.93 8 3.00
61 0.003 0.336 0.015- 22 1.47 3 2.85 5 2.86 7 2.88
62 0.661 0.336 0.985- 21 1.47 4 2.85 6 2.86 8 2.88
63 0.997 0.664 0.985- 24 1.47 4 2.85 7 2.86 5 2.88
64 0.339 0.664 0.015- 23 1.47 3 2.85 8 2.86 6 2.88
65 0.048 0.000 0.202- 89 0.97 87 0.98 10 2.07
66 0.952 0.000 0.798- 90 0.97 88 0.98 10 2.07
67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.03
68 0.464 0.000 0.294- 94 0.97 92 1.00 9 2.03
69 0.043 0.340 0.642- 99 0.99 95 1.01 11 2.07 5 2.96
70 0.617 0.340 0.358- 100 0.99 96 1.01 12 2.07 6 2.96
71 0.957 0.660 0.358- 101 0.99 97 1.01 11 2.07 7 2.96
72 0.383 0.660 0.642- 102 0.99 98 1.01 12 2.07 8 2.96
73 0.671 0.729 0.178- 103 0.99 107 0.99 13 2.07
74 0.600 0.729 0.822- 104 0.99 108 0.99 14 2.07
75 0.329 0.271 0.822- 105 0.99 109 0.99 15 2.07
76 0.400 0.271 0.178- 106 0.99 110 0.99 16 2.07
77 0.891 0.273 0.675- 111 0.97 115 0.99 14 2.08
78 0.836 0.273 0.325- 112 0.97 116 0.99 13 2.08
79 0.109 0.727 0.325- 113 0.97 117 0.99 16 2.08
80 0.164 0.727 0.675- 114 0.97 118 0.99 15 2.08
81 0.010 0.375 0.337- 123 0.99 119 0.99 11 2.05 7 2.88
82 0.615 0.375 0.663- 124 0.99 120 0.99 12 2.05 8 2.88
83 0.990 0.625 0.663- 125 0.99 121 0.99 11 2.05 5 2.88
84 0.385 0.625 0.337- 126 0.99 122 0.99 12 2.05 6 2.88
85 0.656 0.000 0.844- 129 0.98 127 0.99 8 3.18 5 3.18
86 0.344 0.000 0.156- 130 0.98 128 0.99 6 3.18 7 3.18
87 0.098 0.000 0.220- 65 0.98
88 0.902 0.000 0.780- 66 0.98
89 0.031 0.000 0.293- 65 0.97
90 0.969 0.000 0.707- 66 0.97
91 0.584 0.000 0.749- 67 1.00
92 0.416 0.000 0.251- 68 1.00
93 0.510 0.000 0.785- 67 0.97
94 0.490 0.000 0.215- 68 0.97
95 0.096 0.302 0.720- 69 1.01
96 0.602 0.302 0.280- 70 1.01
97 0.904 0.698 0.280- 71 1.01
98 0.398 0.698 0.720- 72 1.01
99 0.065 0.240 0.616- 69 0.99
100 0.695 0.240 0.384- 70 0.99
101 0.935 0.760 0.384- 71 0.99
102 0.305 0.760 0.616- 72 0.99
103 0.716 0.723 0.133- 73 0.99
104 0.561 0.723 0.867- 74 0.99
105 0.284 0.277 0.867- 75 0.99
106 0.439 0.277 0.133- 76 0.99
107 0.657 0.784 0.268- 73 0.99
108 0.559 0.784 0.732- 74 0.99
109 0.343 0.216 0.732- 75 0.99
110 0.441 0.216 0.268- 76 0.99
111 0.926 0.263 0.602- 77 0.97
112 0.811 0.263 0.398- 78 0.97
113 0.074 0.737 0.398- 79 0.97
114 0.189 0.737 0.602- 80 0.97
115 0.943 0.211 0.757- 77 0.99
116 0.846 0.211 0.243- 78 0.99
117 0.057 0.789 0.243- 79 0.99
118 0.154 0.789 0.757- 80 0.99
119 0.074 0.252 0.328- 81 0.99
120 0.673 0.252 0.672- 82 0.99
121 0.926 0.748 0.672- 83 0.99
122 0.327 0.748 0.328- 84 0.99
123 0.951 0.403 0.287- 81 0.99
124 0.646 0.403 0.713- 82 0.99
125 0.049 0.597 0.713- 83 0.99
126 0.354 0.597 0.287- 84 0.99
127 0.702 0.000 0.814- 85 0.99
128 0.298 0.000 0.186- 86 0.99
129 0.660 0.000 0.947- 85 0.98
130 0.340 0.000 0.053- 86 0.98
LATTYP: Found a base centered monoclinic cell.
ALAT = 19.9084802291
B/A-ratio = 0.8039937864
C/A-ratio = 0.4833138168
COS(beta) = -0.1084970737
Lattice vectors:
A1 = ( 9.9535559300, -8.0031472000, -0.1167073600)
A2 = ( 9.9535559300, 8.0031472000, -0.1167073500)
A3 = ( -0.9317452200, 0.0000000000, 9.5768248000)
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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_2h.
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
base centered monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_2h.
Subroutine INISYM returns: Found 4 space group operations
(whereof 4 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1524.0348
direct lattice vectors reciprocal lattice vectors
19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863
9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000
-0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995
length of vectors
19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181
position of ions in fractional coordinates (direct lattice)
0.695451730 0.000000000 0.420963490
0.304548270 0.000000000 0.579036510
0.189938990 0.000000000 0.928493790
0.810061010 0.000000000 0.071506210
0.887727460 0.615423580 0.841143060
0.496848960 0.615423580 0.158856940
0.112272540 0.384576420 0.158856940
0.503151040 0.384576420 0.841143060
0.500000000 0.000000000 0.500000000
0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.500000000
0.750963840 0.501612230 0.247212840
0.747423930 0.501612230 0.752787160
0.249036160 0.498387770 0.752787160
0.252576070 0.498387770 0.247212840
0.767307290 0.657790960 0.517333050
0.574901760 0.657790960 0.482666950
0.232692710 0.342209040 0.482666950
0.425098240 0.342209040 0.517333050
0.730626260 0.343917800 0.988775660
0.925455940 0.343917800 0.011224340
0.269373740 0.656082200 0.011224340
0.074544060 0.656082200 0.988775660
0.209441240 0.000000000 0.269818890
0.790558760 0.000000000 0.730181110
0.140146760 0.000000000 0.602865960
0.859853240 0.000000000 0.397134040
0.796317900 0.775772780 0.134724640
0.427909320 0.775772780 0.865275360
0.203682100 0.224227220 0.865275360
0.572090680 0.224227220 0.134724640
0.828456940 0.483201170 0.919704630
0.688341880 0.483201170 0.080295370
0.171543060 0.516798830 0.080295370
0.311658120 0.516798830 0.919704630
0.812009700 0.519257470 0.423420570
0.668732830 0.519257470 0.576579430
0.187990300 0.480742530 0.576579430
0.331267170 0.480742530 0.423420570
0.755867970 0.634812240 0.656895090
0.609319790 0.634812240 0.343104910
0.244132030 0.365187760 0.343104910
0.390680210 0.365187760 0.656895090
0.660193590 0.821746590 0.454854310
0.518059810 0.821746590 0.545145690
0.339806410 0.178253410 0.545145690
0.481940190 0.178253410 0.454854310
0.977580000 0.181465990 0.950243530
0.840954010 0.181465990 0.049756470
0.022420000 0.818534010 0.049756470
0.159045990 0.818534010 0.950243530
0.892647730 0.369108310 0.154531070
0.738243960 0.369108310 0.845468930
0.107352270 0.630891690 0.845468930
0.261756040 0.630891690 0.154531070
0.838093110 0.666825270 0.530594900
0.495081620 0.666825270 0.469405100
0.161906890 0.333174730 0.469405100
0.504918380 0.333174730 0.530594900
0.003398080 0.336034320 0.014871080
0.660567600 0.336034320 0.985128920
0.996601920 0.663965680 0.985128920
0.339432400 0.663965680 0.014871080
0.047984180 0.000000000 0.202222400
0.952015820 0.000000000 0.797777600
0.536009520 0.000000000 0.705618560
0.463990480 0.000000000 0.294381440
0.042532740 0.340044290 0.642017640
0.617422970 0.340044290 0.357982360
0.957467260 0.659955710 0.357982360
0.382577030 0.659955710 0.642017640
0.670866500 0.728817300 0.177957240
0.600316200 0.728817300 0.822042760
0.329133500 0.271182700 0.822042760
0.399683800 0.271182700 0.177957240
0.890807000 0.273133040 0.674690490
0.836059960 0.273133040 0.325309510
0.109193000 0.726866960 0.325309510
0.163940040 0.726866960 0.674690490
0.009693040 0.375168110 0.336708900
0.615138860 0.375168110 0.663291100
0.990306960 0.624831890 0.663291100
0.384861140 0.624831890 0.336708900
0.656237010 0.000000000 0.844066490
0.343762990 0.000000000 0.155933510
0.097589560 0.000000000 0.220384210
0.902410440 0.000000000 0.779615790
0.031233710 0.000000000 0.293370370
0.968766290 0.000000000 0.706629630
0.583955040 0.000000000 0.748879860
0.416044960 0.000000000 0.251120140
0.509794470 0.000000000 0.785081860
0.490205530 0.000000000 0.214918140
0.095698640 0.302430730 0.720098440
0.601870630 0.302430730 0.279901560
0.904301360 0.697569270 0.279901560
0.398129370 0.697569270 0.720098440
0.064686570 0.239863780 0.615979890
0.695449650 0.239863780 0.384020110
0.935313430 0.760136220 0.384020110
0.304550350 0.760136220 0.615979890
0.716215520 0.722683100 0.133028900
0.561101400 0.722683100 0.866971100
0.283784480 0.277316900 0.866971100
0.438898600 0.277316900 0.133028900
0.657318310 0.784144570 0.268266020
0.558537120 0.784144570 0.731733980
0.342681690 0.215855430 0.731733980
0.441462880 0.215855430 0.268266020
0.926103610 0.262709610 0.601717830
0.811186770 0.262709610 0.398282170
0.073896390 0.737290390 0.398282170
0.188813230 0.737290390 0.601717830
0.942777780 0.211383610 0.757017010
0.845838610 0.211383610 0.242982990
0.057222220 0.788616390 0.242982990
0.154161390 0.788616390 0.757017010
0.074446670 0.252399960 0.327604950
0.673153370 0.252399960 0.672395050
0.925553330 0.747600040 0.672395050
0.326846630 0.747600040 0.327604950
0.951404230 0.402749150 0.286574350
0.645846620 0.402749150 0.713425650
0.048595770 0.597250850 0.713425650
0.354153380 0.597250850 0.286574350
0.702421560 0.000000000 0.814261460
0.297578440 0.000000000 0.185738540
0.659859640 0.000000000 0.946551100
0.340140360 0.000000000 0.053448900
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
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
----------------------------------------------------------------------------------------
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)
0.025145337 -0.031237711 0.002446432 0.500000000 0.000000000 0.000000000
0.000000000 0.062475422 0.000000000 0.000000000 0.500000000 0.000000000
0.000612864 -0.000000000 0.052268998 0.000000000 0.000000000 0.500000000
Length of vectors
0.040175460 0.062475422 0.052272591
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 -0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 -0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025145 -0.031238 0.002446 2.000000
0.000000 0.062475 0.000000 1.000000
0.000613 -0.000000 0.052269 1.000000
0.025758 -0.031238 0.054715 2.000000
0.000613 0.062475 0.052269 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352
number of dos NEDOS = 301 number of ions NIONS = 130
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 752640
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 23183
dimension x,y,z NGX = 140 NGY = 84 NGZ = 64
dimension x,y,z NGXF= 280 NGYF= 168 NGZF= 128
support grid NGXF= 280 NGYF= 168 NGZF= 128
ions per type = 8 8 8 8 54 44
NGX,Y,Z is equivalent to a cutoff of 11.69, 10.93, 11.06 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.38, 21.87, 22.12 a.u.
SYSTEM = kainite_222_700_D2_0.02_e5
POSCAR = kainite_222_700_D2_0.02_e5
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 = 700.0 eV 51.45 Ry 7.17 a.u. 42.95 27.55 20.76*2*pi/ulx,y,z
ENINI = 700.0 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 = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 600 number of steps for IOM
NBLOCK = 1; KBLOCK = 600 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 = 3 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= -0.906E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 39.10 24.30 32.07 35.45 16.00 1.00
Ionic Valenz
ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 560.0000 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 = 0; SIGMA = 0.05 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 = 0.71E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.72 79.11
Fermi-wavevector in a.u.,A,eV,Ry = 1.172571 2.215838 18.706965 1.374923
Thomas-Fermi vector in A = 2.308998
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
LIBXC = F Libxc
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
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
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 72
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 1524.03
direct lattice vectors reciprocal lattice vectors
19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863
9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000
-0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995
length of vectors
19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02514534 -0.03123771 0.00244643 0.250
0.00000000 0.06247542 0.00000000 0.125
0.00061286 -0.00000000 0.05226900 0.125
0.02575820 -0.03123771 0.05471543 0.250
0.00061286 0.06247542 0.05226900 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 0.250
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 -0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.69545173 0.00000000 0.42096349
0.30454827 0.00000000 0.57903651
0.18993899 0.00000000 0.92849379
0.81006101 0.00000000 0.07150621
0.88772746 0.61542358 0.84114306
0.49684896 0.61542358 0.15885694
0.11227254 0.38457642 0.15885694
0.50315104 0.38457642 0.84114306
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75096384 0.50161223 0.24721284
0.74742393 0.50161223 0.75278716
0.24903616 0.49838777 0.75278716
0.25257607 0.49838777 0.24721284
0.76730729 0.65779096 0.51733305
0.57490176 0.65779096 0.48266695
0.23269271 0.34220904 0.48266695
0.42509824 0.34220904 0.51733305
0.73062626 0.34391780 0.98877566
0.92545594 0.34391780 0.01122434
0.26937374 0.65608220 0.01122434
0.07454406 0.65608220 0.98877566
0.20944124 0.00000000 0.26981889
0.79055876 0.00000000 0.73018111
0.14014676 0.00000000 0.60286596
0.85985324 0.00000000 0.39713404
0.79631790 0.77577278 0.13472464
0.42790932 0.77577278 0.86527536
0.20368210 0.22422722 0.86527536
0.57209068 0.22422722 0.13472464
0.82845694 0.48320117 0.91970463
0.68834188 0.48320117 0.08029537
0.17154306 0.51679883 0.08029537
0.31165812 0.51679883 0.91970463
0.81200970 0.51925747 0.42342057
0.66873283 0.51925747 0.57657943
0.18799030 0.48074253 0.57657943
0.33126717 0.48074253 0.42342057
0.75586797 0.63481224 0.65689509
0.60931979 0.63481224 0.34310491
0.24413203 0.36518776 0.34310491
0.39068021 0.36518776 0.65689509
0.66019359 0.82174659 0.45485431
0.51805981 0.82174659 0.54514569
0.33980641 0.17825341 0.54514569
0.48194019 0.17825341 0.45485431
0.97758000 0.18146599 0.95024353
0.84095401 0.18146599 0.04975647
0.02242000 0.81853401 0.04975647
0.15904599 0.81853401 0.95024353
0.89264773 0.36910831 0.15453107
0.73824396 0.36910831 0.84546893
0.10735227 0.63089169 0.84546893
0.26175604 0.63089169 0.15453107
0.83809311 0.66682527 0.53059490
0.49508162 0.66682527 0.46940510
0.16190689 0.33317473 0.46940510
0.50491838 0.33317473 0.53059490
0.00339808 0.33603432 0.01487108
0.66056760 0.33603432 0.98512892
0.99660192 0.66396568 0.98512892
0.33943240 0.66396568 0.01487108
0.04798418 0.00000000 0.20222240
0.95201582 0.00000000 0.79777760
0.53600952 0.00000000 0.70561856
0.46399048 0.00000000 0.29438144
0.04253274 0.34004429 0.64201764
0.61742297 0.34004429 0.35798236
0.95746726 0.65995571 0.35798236
0.38257703 0.65995571 0.64201764
0.67086650 0.72881730 0.17795724
0.60031620 0.72881730 0.82204276
0.32913350 0.27118270 0.82204276
0.39968380 0.27118270 0.17795724
0.89080700 0.27313304 0.67469049
0.83605996 0.27313304 0.32530951
0.10919300 0.72686696 0.32530951
0.16394004 0.72686696 0.67469049
0.00969304 0.37516811 0.33670890
0.61513886 0.37516811 0.66329110
0.99030696 0.62483189 0.66329110
0.38486114 0.62483189 0.33670890
0.65623701 0.00000000 0.84406649
0.34376299 0.00000000 0.15593351
0.09758956 0.00000000 0.22038421
0.90241044 0.00000000 0.77961579
0.03123371 0.00000000 0.29337037
0.96876629 0.00000000 0.70662963
0.58395504 0.00000000 0.74887986
0.41604496 0.00000000 0.25112014
0.50979447 0.00000000 0.78508186
0.49020553 0.00000000 0.21491814
0.09569864 0.30243073 0.72009844
0.60187063 0.30243073 0.27990156
0.90430136 0.69756927 0.27990156
0.39812937 0.69756927 0.72009844
0.06468657 0.23986378 0.61597989
0.69544965 0.23986378 0.38402011
0.93531343 0.76013622 0.38402011
0.30455035 0.76013622 0.61597989
0.71621552 0.72268310 0.13302890
0.56110140 0.72268310 0.86697110
0.28378448 0.27731690 0.86697110
0.43889860 0.27731690 0.13302890
0.65731831 0.78414457 0.26826602
0.55853712 0.78414457 0.73173398
0.34268169 0.21585543 0.73173398
0.44146288 0.21585543 0.26826602
0.92610361 0.26270961 0.60171783
0.81118677 0.26270961 0.39828217
0.07389639 0.73729039 0.39828217
0.18881323 0.73729039 0.60171783
0.94277778 0.21138361 0.75701701
0.84583861 0.21138361 0.24298299
0.05722222 0.78861639 0.24298299
0.15416139 0.78861639 0.75701701
0.07444667 0.25239996 0.32760495
0.67315337 0.25239996 0.67239505
0.92555333 0.74760004 0.67239505
0.32684663 0.74760004 0.32760495
0.95140423 0.40274915 0.28657435
0.64584662 0.40274915 0.71342565
0.04859577 0.59725085 0.71342565
0.35415338 0.59725085 0.28657435
0.70242156 0.00000000 0.81426146
0.29757844 0.00000000 0.18573854
0.65985964 0.00000000 0.94655110
0.34014036 0.00000000 0.05344890
position of ions in cartesian coordinates (Angst):
13.45220466 0.00000000 3.86916493
5.52316198 0.00000000 5.47424516
2.91601707 0.00000000 8.84768780
16.05934957 0.00000000 0.49572229
23.01401185 4.92532550 7.77644661
15.86846665 4.92532550 1.33354877
5.91491072 3.07782170 1.45025613
13.06045592 3.07782170 7.89315397
9.48768332 0.00000000 4.67170505
0.00000000 0.00000000 0.00000000
4.51090536 4.00157360 4.73005873
14.46446129 4.00157360 4.61335137
19.71200717 4.01447651 2.13368622
19.17047133 4.01447651 6.97630917
9.21691540 3.98867069 7.09301652
9.75845124 3.98867069 2.25039357
21.34020857 5.26439788 4.69853813
17.54227013 5.26439788 4.41145725
7.58871400 2.73874932 4.52816461
11.38665244 2.73874932 4.81524549
17.04657675 2.75242478 9.25865461
21.83590175 2.75242478 -0.14865923
11.88234582 5.25072242 -0.03195187
7.09302082 5.25072242 9.37536197
3.91796773 0.00000000 2.53512157
15.05739891 0.00000000 6.80828852
2.22819975 0.00000000 5.74082936
16.74716689 0.00000000 3.60258073
23.44855823 6.20862375 1.01382358
15.43392027 6.20862375 8.09617181
5.48036434 1.79452345 8.21287916
13.49500230 1.79452345 1.13053093
20.44482445 3.86713009 8.55808294
18.43765385 3.86713009 0.55191244
8.48409812 4.13601711 0.66861980
10.49126872 4.13601711 8.67479030
20.93870611 4.15569397 3.80488844
17.94377239 4.15569397 5.30510694
7.99021646 3.84745323 5.42181430
10.98515018 3.84745323 3.92159580
20.75372851 5.08049580 6.04045123
18.12874999 5.08049580 3.06954415
8.17519406 2.92265140 3.18625151
10.80017258 2.92265140 6.15715859
20.89803996 6.57655892 4.10605727
17.98443834 6.57655892 5.00393812
8.03088261 1.42658828 5.12064547
10.94448423 1.42658828 4.22276462
20.38164143 1.45229903 8.85095584
18.50083707 1.45229903 0.25903954
8.54728114 6.55084817 0.37574690
10.42808550 6.55084817 8.96766320
21.29999483 2.95402814 1.22848222
17.58248367 2.95402814 7.88151316
7.62892774 5.04911906 7.99822052
11.34643890 5.04911906 1.34518958
22.82691665 5.33670079 4.80796773
16.05556185 5.33670079 4.30202766
6.10200592 2.66644641 4.41873501
12.87336072 2.66644641 4.92467508
3.39852630 2.68933213 0.10240689
15.57684034 2.68933213 9.24100320
25.53039627 5.31381507 9.12429585
13.35208223 5.31381507 -0.01430046
0.76680668 0.00000000 1.92544828
18.20855996 0.00000000 7.41796181
10.01294475 0.00000000 6.63247282
8.96242189 0.00000000 2.71093727
3.63315700 2.72142451 6.09887702
15.34220964 2.72142451 3.24453307
25.29576557 5.28172269 3.12782572
13.58671293 5.28172269 5.98216967
20.44352741 5.83283213 1.46261686
18.43895109 5.83283213 7.64737852
8.48539516 2.17031507 7.76408588
10.48997148 2.17031507 1.57932422
19.82339995 2.18592392 6.22158853
19.05907855 2.18592392 2.88840686
9.10552262 5.81722328 3.00511421
9.86984402 5.81722328 6.33829588
3.61349029 3.00252561 3.17855477
15.36187655 3.00252561 6.16485532
25.31543228 5.00062159 6.04814797
13.56704602 5.00062159 3.06184742
12.27732865 0.00000000 7.93030152
6.69803799 0.00000000 1.41310857
1.73738435 0.00000000 2.08780213
17.23798229 0.00000000 7.25560796
0.34842652 0.00000000 2.80226623
18.62694012 0.00000000 6.54114386
10.92709307 0.00000000 7.03558752
8.04827357 0.00000000 2.30782257
9.41703927 0.00000000 7.39959790
9.55832737 0.00000000 1.94381219
4.24439644 2.42039765 6.83862324
14.73097020 2.42039765 2.50478685
24.68452613 5.58274955 2.38807950
14.19795237 5.58274955 6.72191589
3.10128402 1.91966514 5.85603882
15.87408262 1.91966514 3.48737127
25.82763855 6.08348206 3.37066392
13.05483995 6.08348206 5.73933147
21.32710009 5.78373923 1.02247680
17.55537881 5.78373923 8.08751858
7.60182248 2.21940797 8.20422594
11.37354376 2.21940797 1.13918416
20.64038038 6.27562442 2.32419348
18.24209812 6.27562442 6.78580191
8.28854219 1.72752278 6.90250926
10.68682445 1.72752278 2.44090083
20.49029524 2.10250368 5.51571989
18.39218306 2.10250368 3.59427550
8.43862733 5.90064352 3.71098285
10.53673951 5.90064352 5.63242724
20.16665433 1.69173415 7.00509105
18.71582417 1.69173415 2.10490433
8.76226824 6.31141305 2.22161169
10.21309840 6.31141305 7.12179841
3.68905096 2.01999403 3.09058133
15.28631568 2.01999403 6.25282876
25.23987161 5.98315317 6.13612141
13.64260689 5.98315317 2.97387398
22.68148234 3.22326073 2.47539681
16.20099616 3.22326073 6.63459857
6.24744023 4.77988647 6.75130593
12.72792641 4.77988647 2.59210417
13.22450034 0.00000000 7.63408382
5.75086630 0.00000000 1.70932627
12.25395520 0.00000000 8.91093310
6.72141144 0.00000000 0.43247699
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 64089
k-point 2 : 0.5000 0.0000-0.0000 plane waves: 64066
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 64120
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 64132
k-point 5 : 0.5000-0.0000 0.5000 plane waves: 64098
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 64042
maximum and minimum number of plane-waves per node : 64132 64042
maximum number of plane-waves: 64132
maximum index in each direction:
IXMAX= 42 IYMAX= 27 IZMAX= 20
IXMIN= -43 IYMIN= -28 IZMIN= -21
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 180 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 84 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 530747. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 373667. kBytes
fftplans : 9684. kBytes
grid : 47542. kBytes
one-center: 1054. kBytes
wavefun : 68800. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 85 NGY = 55 NGZ = 41
(NGX =280 NGY =168 NGZ =128)
gives a total of 191675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.154
Maximum number of real-space cells 3x 4x 3
Maximum number of reciprocal cells 4x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.4802714E+04 (-0.3314703E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -13313.70538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.11976313
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.01796935
eigenvalues EBANDS = -361.04771858
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4802.71427229 eV
energy without entropy = 4802.73224164 energy(sigma->0) = 4802.72325697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.5116599E+04 (-0.4989810E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -13313.70538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.11976313
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5477.66509214
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.88513192 eV
energy without entropy = -313.88513192 energy(sigma->0) = -313.88513192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.4288510E+03 (-0.4270394E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -13313.70538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.11976313
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5906.51610041
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -742.73614019 eV
energy without entropy = -742.73614019 energy(sigma->0) = -742.73614019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5792
total energy-change (2. order) :-0.1077679E+02 (-0.1074287E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -13313.70538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.11976313
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5917.29289437
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -753.51293415 eV
energy without entropy = -753.51293415 energy(sigma->0) = -753.51293415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.5172403E+00 (-0.5170188E+00)
number of electron 559.9999916 magnetization
augmentation part 42.6112418 magnetization
Broyden mixing:
rms(total) = 0.12643E+02 rms(broyden)= 0.12643E+02
rms(prec ) = 0.13171E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -13313.70538423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.11976313
PAW double counting = 28424.29584886 -28041.94105305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5917.81013462
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.03017440 eV
energy without entropy = -754.03017440 energy(sigma->0) = -754.03017440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.7698865E+02 (-0.3229369E+02)
number of electron 559.9999931 magnetization
augmentation part 35.2259293 magnetization
Broyden mixing:
rms(total) = 0.67866E+01 rms(broyden)= 0.67865E+01
rms(prec ) = 0.68345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
1.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -14152.47486763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1843.26347945
PAW double counting = 41196.56848734 -40836.81537295
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5038.59403135
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.04151964 eV
energy without entropy = -677.04151964 energy(sigma->0) = -677.04151964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) :-0.3381562E+00 (-0.2089534E+01)
number of electron 559.9999931 magnetization
augmentation part 34.9484981 magnetization
Broyden mixing:
rms(total) = 0.16323E+01 rms(broyden)= 0.16323E+01
rms(prec ) = 0.16720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
1.1016 1.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -14305.37039769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1854.70131147
PAW double counting = 57967.44240632 -57609.73315713
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4895.43062428
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.37967580 eV
energy without entropy = -677.37967580 energy(sigma->0) = -677.37967580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.8762397E-01 (-0.1168293E+00)
number of electron 559.9999930 magnetization
augmentation part 35.1867860 magnetization
Broyden mixing:
rms(total) = 0.37684E+00 rms(broyden)= 0.37684E+00
rms(prec ) = 0.40871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
1.0641 1.3055 2.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.00089604
Ewald energy TEWEN = -20596.15504875
-Hartree energ DENC = -14329.56008089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1856.82849054
PAW double counting = 62703.27709494 -62346.65893988
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4872.18940205
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.29205183 eV
energy without entropy = -677.29205183 energy(sigma->0) = -677.29205183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------