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 2023.02.21 16:53:03
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_e4_coarse
PREC = Normal
ENCUT = 700
IBRION = 2
NSW = 600
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.040000000000000001
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_e4_coarse
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 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38
17 3.47 20 3.47 9 3.91 4 4.26
2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38
19 3.47 18 3.47 9 3.91 3 4.26
3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22
22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26
4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22
21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26
5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09
85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25
6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09
86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25
7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09
86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25
8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09
85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25
9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91
10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88
11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68
12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68
13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97
14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97
15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97
16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97
17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56
18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56
19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56
20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56
21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41
22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41
23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41
24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41
25 0.212 0.000 0.274- 3 3.16 2 3.34
26 0.788 0.000 0.726- 4 3.16 1 3.34
27 0.140 0.000 0.623- 3 3.09 2 3.38
28 0.860 0.000 0.377- 4 3.09 1 3.38
29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22
30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22
31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22
32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22
33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82
34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82
35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82
36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82
37 0.803 0.537 0.414- 17 1.47 13 2.04
38 0.660 0.537 0.586- 18 1.47 14 2.04
39 0.197 0.463 0.586- 19 1.47 15 2.04
40 0.340 0.463 0.414- 20 1.47 16 2.04
41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84
42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84
43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84
44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84
45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78
46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78
47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78
48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78
49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79
50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79
51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79
52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79
53 0.892 0.369 0.156- 22 1.48 13 2.08
54 0.739 0.369 0.844- 21 1.48 14 2.08
55 0.108 0.631 0.844- 24 1.48 15 2.08
56 0.261 0.631 0.156- 23 1.48 16 2.08
57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08
58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08
59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08
60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08
61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84
62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84
63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84
64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84
65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16
66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16
67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09
68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09
69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88
70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88
71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88
72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88
73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11
74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11
75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11
76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11
77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13
78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13
79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13
80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13
81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92
82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92
83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92
84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92
85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27
86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27
87 0.091 0.000 0.231- 65 1.00
88 0.909 0.000 0.769- 66 1.00
89 0.014 0.000 0.305- 65 1.00
90 0.986 0.000 0.695- 66 1.00
91 0.571 0.000 0.753- 67 1.00
92 0.429 0.000 0.247- 68 1.00
93 0.500 0.000 0.812- 67 1.00
94 0.500 0.000 0.188- 68 1.00
95 0.097 0.300 0.724- 69 1.00
96 0.603 0.300 0.276- 70 1.00
97 0.903 0.700 0.276- 71 1.00
98 0.397 0.700 0.724- 72 1.00
99 0.057 0.250 0.634- 69 1.00
100 0.693 0.250 0.366- 70 1.00
101 0.943 0.750 0.366- 71 1.00
102 0.307 0.750 0.634- 72 1.00
103 0.711 0.730 0.140- 73 1.00
104 0.559 0.730 0.860- 74 1.00
105 0.289 0.270 0.860- 75 1.00
106 0.441 0.270 0.140- 76 1.00
107 0.600 0.808 0.198- 73 1.00
108 0.592 0.808 0.802- 74 1.00
109 0.400 0.192 0.802- 75 1.00
110 0.408 0.192 0.198- 76 1.00
111 0.958 0.214 0.651- 77 1.00
112 0.829 0.214 0.349- 78 1.00
113 0.042 0.786 0.349- 79 1.00
114 0.171 0.786 0.651- 80 1.00
115 0.898 0.188 0.695- 77 1.00
116 0.914 0.188 0.305- 78 1.00
117 0.102 0.812 0.305- 79 1.00
118 0.086 0.812 0.695- 80 1.00
119 0.075 0.251 0.327- 81 1.00
120 0.674 0.251 0.673- 82 1.00
121 0.925 0.749 0.673- 83 1.00
122 0.326 0.749 0.327- 84 1.00
123 0.948 0.410 0.293- 81 1.00
124 0.642 0.410 0.707- 82 1.00
125 0.052 0.590 0.707- 83 1.00
126 0.358 0.590 0.293- 84 1.00
127 0.692 0.000 0.801- 85 1.00
128 0.308 0.000 0.199- 86 1.00
129 0.649 0.000 0.947- 85 1.00
130 0.351 0.000 0.053- 86 1.00
LATTYP: Found a base centered monoclinic cell.
ALAT = 19.6742000000
B/A-ratio = 0.8225188318
C/A-ratio = 0.4824287643
COS(beta) = -0.0850691279
Lattice vectors:
A1 = ( 9.8371000000, -8.0912000000, 0.0000000000)
A2 = ( 9.8371000000, 8.0912000000, 0.0000000000)
A3 = ( -0.8074251200, 0.0000000000, 9.4569941600)
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 : 1505.4389
direct lattice vectors reciprocal lattice vectors
19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624
9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000
-0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844
length of vectors
19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844
position of ions in fractional coordinates (direct lattice)
0.691460000 0.000000000 0.419400000
0.308540000 0.000000000 0.580600000
0.192740000 0.000000000 0.939440000
0.807260000 0.000000000 0.060560000
0.888260000 0.612660000 0.847730000
0.499080000 0.612660000 0.152270000
0.111740000 0.387340000 0.152270000
0.500920000 0.387340000 0.847730000
0.500000000 0.000000000 0.500000000
0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.500000000
0.751640000 0.497000000 0.248220000
0.751360000 0.497000000 0.751780000
0.248360000 0.503000000 0.751780000
0.248640000 0.503000000 0.248220000
0.765900000 0.662460000 0.516960000
0.571640000 0.662460000 0.483040000
0.234100000 0.337540000 0.483040000
0.428360000 0.337540000 0.516960000
0.733990000 0.335000000 0.986470000
0.931010000 0.335000000 0.013530000
0.266010000 0.665000000 0.013530000
0.068990000 0.665000000 0.986470000
0.212370000 0.000000000 0.273540000
0.787630000 0.000000000 0.726460000
0.139660000 0.000000000 0.623040000
0.860340000 0.000000000 0.376960000
0.789240000 0.779560000 0.135600000
0.431200000 0.779560000 0.864400000
0.210760000 0.220440000 0.864400000
0.568800000 0.220440000 0.135600000
0.838750000 0.465340000 0.915390000
0.695910000 0.465340000 0.084610000
0.161250000 0.534660000 0.084610000
0.304090000 0.534660000 0.915390000
0.802800000 0.536940000 0.414190000
0.660260000 0.536940000 0.585810000
0.197200000 0.463060000 0.585810000
0.339740000 0.463060000 0.414190000
0.763030000 0.624260000 0.657470000
0.612710000 0.624260000 0.342530000
0.236970000 0.375740000 0.342530000
0.387290000 0.375740000 0.657470000
0.659410000 0.828200000 0.471410000
0.512390000 0.828200000 0.528590000
0.340590000 0.171800000 0.528590000
0.487610000 0.171800000 0.471410000
0.985270000 0.172720000 0.963080000
0.842010000 0.172720000 0.036920000
0.014730000 0.827280000 0.036920000
0.157990000 0.827280000 0.963080000
0.892230000 0.368580000 0.156360000
0.739190000 0.368580000 0.843640000
0.107770000 0.631420000 0.843640000
0.260810000 0.631420000 0.156360000
0.839970000 0.665220000 0.526210000
0.494810000 0.665220000 0.473790000
0.160030000 0.334780000 0.473790000
0.505190000 0.334780000 0.526210000
0.006410000 0.333200000 0.017790000
0.660390000 0.333200000 0.982210000
0.993590000 0.666800000 0.982210000
0.339610000 0.666800000 0.017790000
0.040070000 0.000000000 0.219130000
0.959930000 0.000000000 0.780870000
0.520950000 0.000000000 0.719990000
0.479050000 0.000000000 0.280010000
0.038650000 0.347820000 0.651940000
0.613530000 0.347820000 0.348060000
0.961350000 0.652180000 0.348060000
0.386470000 0.652180000 0.651940000
0.667320000 0.716940000 0.146570000
0.615740000 0.716940000 0.853430000
0.332680000 0.283060000 0.853430000
0.384260000 0.283060000 0.146570000
0.884290000 0.270980000 0.648430000
0.844730000 0.270980000 0.351570000
0.115710000 0.729020000 0.351570000
0.155270000 0.729020000 0.648430000
0.010660000 0.371980000 0.342530000
0.617360000 0.371980000 0.657470000
0.989340000 0.628020000 0.657470000
0.382640000 0.628020000 0.342530000
0.646900000 0.000000000 0.842000000
0.353100000 0.000000000 0.158000000
0.091000000 0.000000000 0.231000000
0.909000000 0.000000000 0.769000000
0.014000000 0.000000000 0.305000000
0.986000000 0.000000000 0.695000000
0.570600000 0.000000000 0.753000000
0.429400000 0.000000000 0.247000000
0.500000000 0.000000000 0.812000000
0.500000000 0.000000000 0.188000000
0.096900000 0.300000000 0.724000000
0.603100000 0.300000000 0.276000000
0.903100000 0.700000000 0.276000000
0.396900000 0.700000000 0.724000000
0.057400000 0.249800000 0.634000000
0.692800000 0.249800000 0.366000000
0.942600000 0.750200000 0.366000000
0.307200000 0.750200000 0.634000000
0.710800000 0.730000000 0.140000000
0.559200000 0.730000000 0.860000000
0.289200000 0.270000000 0.860000000
0.440800000 0.270000000 0.140000000
0.600100000 0.807800000 0.198000000
0.592100000 0.807800000 0.802000000
0.399900000 0.192200000 0.802000000
0.407900000 0.192200000 0.198000000
0.957800000 0.213600000 0.651000000
0.828600000 0.213600000 0.349000000
0.042200000 0.786400000 0.349000000
0.171400000 0.786400000 0.651000000
0.897700000 0.187800000 0.695000000
0.914500000 0.187800000 0.305000000
0.102300000 0.812200000 0.305000000
0.085500000 0.812200000 0.695000000
0.075200000 0.250800000 0.327000000
0.674000000 0.250800000 0.673000000
0.924800000 0.749200000 0.673000000
0.326000000 0.749200000 0.327000000
0.947800000 0.410000000 0.293000000
0.642200000 0.410000000 0.707000000
0.052200000 0.590000000 0.707000000
0.357800000 0.590000000 0.293000000
0.692100000 0.000000000 0.801000000
0.307900000 0.000000000 0.199000000
0.649000000 0.000000000 0.947300000
0.351000000 0.000000000 0.052700000
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)
0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000
0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000
Length of vectors
0.040065585 0.061795531 0.052870922
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
0.025414 -0.030898 0.002170 2.000000
0.000000 0.061796 0.000000 1.000000
0.000000 0.000000 0.052871 1.000000
0.025414 -0.030898 0.055041 2.000000
0.000000 0.061796 0.052871 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 = 688128
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 21473
dimension x,y,z NGX = 128 NGY = 84 NGZ = 64
dimension x,y,z NGXF= 256 NGYF= 168 NGZF= 128
support grid NGXF= 256 NGYF= 168 NGZF= 128
ions per type = 8 8 8 8 54 44
NGX,Y,Z is equivalent to a cutoff of 10.82, 10.96, 11.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.63, 21.93, 22.42 a.u.
SYSTEM = kainite_222_700_D2_e4_coarse
POSCAR = kainite_222_700_D2_e4_coarse
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. 42.44 27.48 20.48*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-03 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 = -.4E-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= -0.885E-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-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.58 78.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222
Thomas-Fermi vector in A = 2.313727
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 : 1505.44
direct lattice vectors reciprocal lattice vectors
19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624
9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000
-0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844
length of vectors
19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02541399 -0.03089777 0.00216981 0.250
0.00000000 0.06179553 0.00000000 0.125
0.00000000 0.00000000 0.05287092 0.125
0.02541399 -0.03089777 0.05504073 0.250
0.00000000 0.06179553 0.05287092 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)
0.69146000 0.00000000 0.41940000
0.30854000 0.00000000 0.58060000
0.19274000 0.00000000 0.93944000
0.80726000 0.00000000 0.06056000
0.88826000 0.61266000 0.84773000
0.49908000 0.61266000 0.15227000
0.11174000 0.38734000 0.15227000
0.50092000 0.38734000 0.84773000
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75164000 0.49700000 0.24822000
0.75136000 0.49700000 0.75178000
0.24836000 0.50300000 0.75178000
0.24864000 0.50300000 0.24822000
0.76590000 0.66246000 0.51696000
0.57164000 0.66246000 0.48304000
0.23410000 0.33754000 0.48304000
0.42836000 0.33754000 0.51696000
0.73399000 0.33500000 0.98647000
0.93101000 0.33500000 0.01353000
0.26601000 0.66500000 0.01353000
0.06899000 0.66500000 0.98647000
0.21237000 0.00000000 0.27354000
0.78763000 0.00000000 0.72646000
0.13966000 0.00000000 0.62304000
0.86034000 0.00000000 0.37696000
0.78924000 0.77956000 0.13560000
0.43120000 0.77956000 0.86440000
0.21076000 0.22044000 0.86440000
0.56880000 0.22044000 0.13560000
0.83875000 0.46534000 0.91539000
0.69591000 0.46534000 0.08461000
0.16125000 0.53466000 0.08461000
0.30409000 0.53466000 0.91539000
0.80280000 0.53694000 0.41419000
0.66026000 0.53694000 0.58581000
0.19720000 0.46306000 0.58581000
0.33974000 0.46306000 0.41419000
0.76303000 0.62426000 0.65747000
0.61271000 0.62426000 0.34253000
0.23697000 0.37574000 0.34253000
0.38729000 0.37574000 0.65747000
0.65941000 0.82820000 0.47141000
0.51239000 0.82820000 0.52859000
0.34059000 0.17180000 0.52859000
0.48761000 0.17180000 0.47141000
0.98527000 0.17272000 0.96308000
0.84201000 0.17272000 0.03692000
0.01473000 0.82728000 0.03692000
0.15799000 0.82728000 0.96308000
0.89223000 0.36858000 0.15636000
0.73919000 0.36858000 0.84364000
0.10777000 0.63142000 0.84364000
0.26081000 0.63142000 0.15636000
0.83997000 0.66522000 0.52621000
0.49481000 0.66522000 0.47379000
0.16003000 0.33478000 0.47379000
0.50519000 0.33478000 0.52621000
0.00641000 0.33320000 0.01779000
0.66039000 0.33320000 0.98221000
0.99359000 0.66680000 0.98221000
0.33961000 0.66680000 0.01779000
0.04007000 0.00000000 0.21913000
0.95993000 0.00000000 0.78087000
0.52095000 0.00000000 0.71999000
0.47905000 0.00000000 0.28001000
0.03865000 0.34782000 0.65194000
0.61353000 0.34782000 0.34806000
0.96135000 0.65218000 0.34806000
0.38647000 0.65218000 0.65194000
0.66732000 0.71694000 0.14657000
0.61574000 0.71694000 0.85343000
0.33268000 0.28306000 0.85343000
0.38426000 0.28306000 0.14657000
0.88429000 0.27098000 0.64843000
0.84473000 0.27098000 0.35157000
0.11571000 0.72902000 0.35157000
0.15527000 0.72902000 0.64843000
0.01066000 0.37198000 0.34253000
0.61736000 0.37198000 0.65747000
0.98934000 0.62802000 0.65747000
0.38264000 0.62802000 0.34253000
0.64690000 0.00000000 0.84200000
0.35310000 0.00000000 0.15800000
0.09100000 0.00000000 0.23100000
0.90900000 0.00000000 0.76900000
0.01400000 0.00000000 0.30500000
0.98600000 0.00000000 0.69500000
0.57060000 0.00000000 0.75300000
0.42940000 0.00000000 0.24700000
0.50000000 0.00000000 0.81200000
0.50000000 0.00000000 0.18800000
0.09690000 0.30000000 0.72400000
0.60310000 0.30000000 0.27600000
0.90310000 0.70000000 0.27600000
0.39690000 0.70000000 0.72400000
0.05740000 0.24980000 0.63400000
0.69280000 0.24980000 0.36600000
0.94260000 0.75020000 0.36600000
0.30720000 0.75020000 0.63400000
0.71080000 0.73000000 0.14000000
0.55920000 0.73000000 0.86000000
0.28920000 0.27000000 0.86000000
0.44080000 0.27000000 0.14000000
0.60010000 0.80780000 0.19800000
0.59210000 0.80780000 0.80200000
0.39990000 0.19220000 0.80200000
0.40790000 0.19220000 0.19800000
0.95780000 0.21360000 0.65100000
0.82860000 0.21360000 0.34900000
0.04220000 0.78640000 0.34900000
0.17140000 0.78640000 0.65100000
0.89770000 0.18780000 0.69500000
0.91450000 0.18780000 0.30500000
0.10230000 0.81220000 0.30500000
0.08550000 0.81220000 0.69500000
0.07520000 0.25080000 0.32700000
0.67400000 0.25080000 0.67300000
0.92480000 0.74920000 0.67300000
0.32600000 0.74920000 0.32700000
0.94780000 0.41000000 0.29300000
0.64220000 0.41000000 0.70700000
0.05220000 0.59000000 0.70700000
0.35780000 0.59000000 0.29300000
0.69210000 0.00000000 0.80100000
0.30790000 0.00000000 0.19900000
0.64900000 0.00000000 0.94730000
0.35100000 0.00000000 0.05270000
position of ions in cartesian coordinates (Angst):
13.26528824 0.00000000 3.96626335
5.60148664 0.00000000 5.49073081
3.03347785 0.00000000 8.88427859
15.83329703 0.00000000 0.57271557
22.81812408 4.95715459 8.01697766
15.72285080 4.95715459 1.44001650
5.88575080 3.13404541 1.44001650
12.98102408 3.13404541 8.01697766
9.43338744 0.00000000 4.72849708
0.00000000 0.00000000 0.00000000
4.51483744 4.04560000 4.72849708
14.35193744 4.04560000 4.72849708
19.47653532 4.02132640 2.34741509
19.06443956 4.02132640 7.10957907
9.22733956 4.06987360 7.10957907
9.63943532 4.06987360 2.34741509
21.16774856 5.36009635 4.88888770
17.37322632 5.36009635 4.56810646
7.53612632 2.73110365 4.56810646
11.33064856 2.73110365 4.88888770
16.93959390 2.71055200 9.32904103
21.60138098 2.71055200 0.12795313
11.76428098 5.38064800 0.12795313
7.10249390 5.38064800 9.32904103
3.95734679 0.00000000 2.58686618
14.90942809 0.00000000 6.87012798
2.24464063 0.00000000 5.89208564
16.62213425 0.00000000 3.56490852
23.08678844 6.30757587 1.28236841
15.45418644 6.30757587 8.17462575
5.61708644 1.78362413 8.17462575
13.24968844 1.78362413 1.28236841
20.34022248 3.76515901 8.65683788
18.20075240 3.76515901 0.80015628
8.36365240 4.32604099 0.80015628
10.50312248 4.32604099 8.65683788
20.74195282 4.34448893 3.91699241
17.79902206 4.34448893 5.54000175
7.96192206 3.74671107 5.54000175
10.90485282 3.74671107 3.91699241
20.62205508 5.05101251 6.21768995
17.91891980 5.05101251 3.23930421
8.08181980 3.04018749 3.23930421
10.78495508 3.04018749 6.21768995
20.73982217 6.70113184 4.45812162
17.80115271 6.70113184 4.99887254
7.96405271 1.39006816 4.99887254
10.90272217 1.39006816 4.45812162
20.30584796 1.39751206 9.10784194
18.23512692 1.39751206 0.34915222
8.39802692 6.69368794 0.34915222
10.46874796 6.69368794 9.10784194
21.05342079 2.98225450 1.47869561
17.48755409 2.98225450 7.97829855
7.65045409 5.10894550 7.97829855
11.21632079 5.10894550 1.47869561
22.64469826 5.38242806 4.97636490
15.89627662 5.38242806 4.48062926
6.05917662 2.70877194 4.48062926
12.80759826 2.70877194 4.97636490
3.38946925 2.69598784 0.16823993
15.47730563 2.69598784 9.28875423
25.31440563 5.39521216 9.28875423
13.22656925 5.39521216 0.16823993
0.61141413 0.00000000 2.07231113
18.25536075 0.00000000 7.38468303
9.66793648 0.00000000 6.80894123
9.19883840 0.00000000 2.64805293
3.65555522 2.81428118 6.16539277
15.21121966 2.81428118 3.29160139
25.04831966 5.27691882 3.29160139
13.49265522 5.27691882 6.16539277
20.06325332 5.80090493 1.38611163
18.47772156 5.80090493 8.07088253
8.64062156 2.29029507 8.07088253
10.22615332 2.29029507 1.38611163
19.53979701 2.19255338 6.13219872
19.00117787 2.19255338 3.32479544
9.16407787 5.89864662 3.32479544
9.70269701 5.89864662 6.13219872
3.59236410 3.00976458 3.23930421
15.27441078 3.00976458 6.21768995
25.11151078 5.08143542 6.21768995
13.42946410 5.08143542 3.23930421
12.04738803 0.00000000 7.96278908
6.81938685 0.00000000 1.49420508
1.60383700 0.00000000 2.18456565
17.26293788 0.00000000 7.27242851
0.02917414 0.00000000 2.88438322
18.83760074 0.00000000 6.57261094
10.61810740 0.00000000 7.12111660
8.24866748 0.00000000 2.33587756
9.18147080 0.00000000 7.67907926
9.68530408 0.00000000 1.77791490
4.27298419 2.42736000 6.84686377
14.59379069 2.42736000 2.61013039
24.43089069 5.66384000 2.61013039
14.11008419 5.66384000 6.84686377
3.07469913 2.02118176 5.99573430
15.79207575 2.02118176 3.46125986
25.62917575 6.07001824 3.46125986
12.91179913 6.07001824 5.99573430
21.05246484 5.90657600 1.32397918
17.48851004 5.90657600 8.13301498
7.65141004 2.18462400 8.13301498
11.21536484 2.18462400 1.32397918
19.59302663 6.53607136 1.87248484
18.94794825 6.53607136 7.58450932
9.11084825 1.55512864 7.58450932
9.75592663 1.55512864 1.87248484
20.41951957 1.72828032 6.15650320
18.12145531 1.72828032 3.30049096
8.28435531 6.36291968 3.30049096
10.58241957 6.36291968 6.15650320
18.94777626 1.51952736 6.57261094
19.59319862 1.51952736 2.88438322
9.75609862 6.57167264 2.88438322
9.11067626 6.57167264 6.57261094
3.68261651 2.02927296 3.09243709
15.18415837 2.02927296 6.36455707
25.02125837 6.06192704 6.36455707
13.51971651 6.06192704 3.09243709
22.44384220 3.31739200 2.77089929
16.09713268 3.31739200 6.68609487
6.26003268 4.77380800 6.68609487
12.60674220 4.77380800 2.77089929
12.96976630 0.00000000 7.57505232
5.89700858 0.00000000 1.88194184
12.00368198 0.00000000 8.95861057
6.86309290 0.00000000 0.49838359
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63401
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63288
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63278
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 63278
k-point 5 : 0.5000 0.0000 0.5000 plane waves: 63288
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 63246
maximum and minimum number of plane-waves per node : 63401 63246
maximum number of plane-waves: 63401
maximum index in each direction:
IXMAX= 42 IYMAX= 27 IZMAX= 20
IXMIN= -42 IYMIN= -27 IZMIN= -20
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 520223. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 369381. kBytes
fftplans : 8708. kBytes
grid : 43057. kBytes
one-center: 1054. kBytes
wavefun : 68023. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 85 NGY = 55 NGZ = 41
(NGX =256 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 683 (set IRDMAX)