vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.05.22 22:57:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 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 0.173 0.114 0.363- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.590 0.420 0.149- 97 2.01 71 2.01 34 2.01 46 2.05 43 2.13 23 3.21 6 3.34 7 3.35
3 0.390 0.124 0.368- 53 2.08 35 2.08 70 2.16 47 2.17 41 2.18 42 2.23 80 2.27 28 3.35
6 3.39 22 3.40 5 3.43 20 3.46
4 0.368 0.414 0.144- 54 2.07 36 2.10 42 2.17 69 2.17 48 2.18 41 2.25 79 2.28 27 3.31
5 3.37 21 3.42 6 3.46 19 3.46
5 0.278 0.166 0.150- 37 2.06 49 2.11 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27
4 3.37 20 3.39 8 3.40 16 3.41 3 3.43
6 0.481 0.372 0.362- 50 2.08 38 2.10 46 2.11 42 2.16 35 2.17 43 2.21 79 2.22 2 3.34
3 3.39 15 3.39 7 3.42 19 3.43 4 3.46
7 0.507 0.164 0.145- 43 2.06 51 2.10 39 2.10 78 2.17 34 2.23 47 2.27 42 2.35 18 3.14
2 3.35 14 3.39 6 3.42
8 0.251 0.372 0.366- 44 2.09 52 2.10 40 2.13 77 2.15 48 2.24 33 2.26 41 2.30 17 3.14
1 3.29 5 3.40 13 3.41
9 0.173 0.114 0.863- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.591 0.423 0.636- 50 1.98 87 1.98 62 2.07 98 2.15 59 2.16 31 3.22 15 3.37 14 3.41
11 0.390 0.124 0.868- 37 2.08 51 2.08 86 2.17 63 2.17 57 2.18 58 2.23 96 2.28 20 3.35
30 3.40 14 3.42 13 3.43 28 3.47
12 0.368 0.414 0.645- 38 2.06 52 2.10 85 2.17 58 2.17 64 2.18 57 2.25 95 2.29 19 3.32
13 3.37 29 3.41 27 3.46
13 0.278 0.166 0.650- 53 2.06 33 2.11 61 2.11 57 2.13 52 2.16 96 2.22 60 2.24 9 3.27
12 3.37 28 3.39 16 3.40 8 3.41 11 3.43
14 0.483 0.372 0.862- 34 2.08 62 2.12 54 2.12 58 2.17 51 2.18 59 2.22 95 2.23 7 3.39
15 3.40 10 3.41 11 3.42 27 3.45 31 3.48
15 0.506 0.165 0.645- 59 2.06 35 2.10 55 2.10 94 2.18 50 2.23 63 2.26 58 2.33 26 3.15
10 3.37 6 3.39 14 3.40
16 0.251 0.372 0.866- 60 2.09 36 2.10 56 2.13 93 2.15 64 2.24 49 2.26 57 2.31 25 3.14
9 3.29 13 3.40 5 3.41
17 0.173 0.614 0.364- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29
18 0.583 0.919 0.151- 66 1.93 39 1.93 78 1.98 75 2.08 7 3.14 22 3.27 23 3.29
19 0.389 0.621 0.369- 85 2.07 67 2.07 38 2.17 79 2.18 73 2.20 74 2.22 48 2.25 12 3.32
22 3.35 21 3.42 6 3.43 4 3.46
20 0.367 0.915 0.146- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.18 47 2.26 73 2.26 11 3.35
21 3.36 5 3.39 22 3.42 3 3.46
21 0.278 0.666 0.151- 69 2.06 77 2.10 81 2.11 73 2.12 68 2.16 48 2.23 76 2.24 17 3.27
20 3.36 24 3.40 32 3.41 4 3.42 19 3.42
22 0.478 0.870 0.364- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.15 75 2.23 47 2.23 18 3.27
19 3.35 3 3.40 20 3.42 31 3.44 23 3.45
23 0.506 0.659 0.148- 71 2.04 75 2.09 83 2.12 46 2.17 79 2.20 66 2.25 74 2.39 2 3.21
18 3.29 30 3.43 22 3.45
24 0.251 0.872 0.366- 76 2.10 84 2.10 72 2.13 45 2.15 80 2.24 65 2.26 73 2.29 1 3.14
17 3.29 21 3.40 29 3.41
25 0.173 0.614 0.864- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.582 0.920 0.650- 55 1.93 82 1.93 94 1.98 91 2.09 15 3.15 30 3.27 31 3.30
27 0.389 0.621 0.870- 69 2.07 83 2.08 54 2.16 95 2.18 89 2.21 90 2.23 64 2.25 4 3.31
30 3.36 29 3.43 14 3.45 12 3.46
28 0.367 0.915 0.646- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 89 2.26 63 2.26 3 3.35
29 3.36 13 3.39 30 3.42 11 3.47
29 0.278 0.666 0.651- 85 2.06 93 2.10 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.36 32 3.40 24 3.41 12 3.41 27 3.43
30 0.478 0.870 0.864- 86 2.06 66 2.11 94 2.12 90 2.13 83 2.15 63 2.23 91 2.23 26 3.27
27 3.36 11 3.40 28 3.42 23 3.43 31 3.44
31 0.505 0.659 0.649- 87 2.05 91 2.10 67 2.12 62 2.17 95 2.18 82 2.26 90 2.38 10 3.22
26 3.30 22 3.44 30 3.44 14 3.48
32 0.251 0.872 0.866- 92 2.10 68 2.10 88 2.13 61 2.15 96 2.25 81 2.26 89 2.29 9 3.14
25 3.29 29 3.40 21 3.41
33 0.225 0.181 0.482- 1 1.93 13 2.11 8 2.26
34 0.536 0.348 0.027- 2 2.01 14 2.08 7 2.23
35 0.458 0.186 0.470- 3 2.08 15 2.10 6 2.17
36 0.298 0.353 0.042- 4 2.10 16 2.10 5 2.16
37 0.343 0.103 0.042- 5 2.06 11 2.08 20 2.18
38 0.415 0.435 0.472- 12 2.06 6 2.10 19 2.17
39 0.578 0.092 0.057- 18 1.93 7 2.10
40 0.176 0.436 0.451- 17 1.95 8 2.13
41 0.324 0.260 0.286- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.432 0.278 0.228- 6 2.16 4 2.17 3 2.23 7 2.35
43 0.548 0.266 0.271- 7 2.06 2 2.13 6 2.21
44 0.208 0.269 0.239- 1 2.07 8 2.09 5 2.24
45 0.216 0.031 0.233- 1 1.98 5 2.11 24 2.15
46 0.545 0.504 0.283- 2 2.05 6 2.11 23 2.17
47 0.436 0.028 0.229- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.321 0.508 0.285- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.225 0.181 0.982- 9 1.93 5 2.11 16 2.26
50 0.535 0.349 0.525- 10 1.98 6 2.08 15 2.23
51 0.459 0.186 0.969- 11 2.08 7 2.10 14 2.18
52 0.298 0.353 0.543- 12 2.10 8 2.10 13 2.16
53 0.343 0.103 0.542- 13 2.06 3 2.08 28 2.17
54 0.415 0.435 0.972- 4 2.07 14 2.12 27 2.16
55 0.577 0.093 0.556- 26 1.93 15 2.10
56 0.176 0.436 0.951- 25 1.95 16 2.13
57 0.324 0.260 0.786- 13 2.13 11 2.18 12 2.25 16 2.31
58 0.433 0.278 0.729- 14 2.17 12 2.17 11 2.23 15 2.33
59 0.550 0.269 0.766- 15 2.06 10 2.16 14 2.22
60 0.208 0.269 0.739- 9 2.07 16 2.09 13 2.24
61 0.216 0.031 0.733- 9 1.98 13 2.11 32 2.15
62 0.547 0.503 0.777- 10 2.07 14 2.12 31 2.17
63 0.436 0.029 0.729- 11 2.17 30 2.23 28 2.26 15 2.26
64 0.321 0.508 0.785- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.225 0.681 0.482- 17 1.93 29 2.11 24 2.26
66 0.530 0.852 0.034- 18 1.93 30 2.11 23 2.25
67 0.456 0.685 0.473- 19 2.07 31 2.12 22 2.15
68 0.298 0.853 0.043- 20 2.10 32 2.10 21 2.16
69 0.343 0.601 0.043- 21 2.06 27 2.07 4 2.17
70 0.414 0.937 0.472- 22 2.07 28 2.07 3 2.16
71 0.577 0.600 0.058- 2 2.01 23 2.04
72 0.176 0.937 0.451- 1 1.95 24 2.13
73 0.323 0.760 0.287- 21 2.12 19 2.20 20 2.26 24 2.29
74 0.431 0.777 0.230- 22 2.13 20 2.17 19 2.22 23 2.39
75 0.547 0.765 0.276- 18 2.08 23 2.09 22 2.23
76 0.207 0.768 0.239- 17 2.07 24 2.10 21 2.24
77 0.216 0.531 0.234- 17 1.98 21 2.10 8 2.15
78 0.541 0.003 0.281- 18 1.98 22 2.12 7 2.17
79 0.437 0.528 0.229- 19 2.18 23 2.20 6 2.22 4 2.28
80 0.320 0.009 0.285- 20 2.16 5 2.22 24 2.24 3 2.27
81 0.225 0.681 0.982- 25 1.93 21 2.11 32 2.26
82 0.530 0.852 0.534- 26 1.93 22 2.11 31 2.26
83 0.457 0.684 0.972- 27 2.08 23 2.12 30 2.15
84 0.298 0.853 0.543- 28 2.10 24 2.10 29 2.16
85 0.343 0.601 0.543- 29 2.06 19 2.07 12 2.17
86 0.414 0.937 0.972- 30 2.06 20 2.07 11 2.17
87 0.575 0.601 0.552- 10 1.98 31 2.05
88 0.176 0.937 0.951- 9 1.95 32 2.13
89 0.323 0.760 0.787- 29 2.12 27 2.21 28 2.26 32 2.29
90 0.431 0.777 0.730- 30 2.13 28 2.17 27 2.23 31 2.38
91 0.547 0.765 0.776- 26 2.09 31 2.10 30 2.23
92 0.207 0.769 0.739- 25 2.07 32 2.10 29 2.25
93 0.216 0.531 0.734- 25 1.98 29 2.10 16 2.15
94 0.541 0.004 0.781- 26 1.98 30 2.12 15 2.18
95 0.438 0.528 0.730- 31 2.18 27 2.18 14 2.23 12 2.29
96 0.320 0.009 0.785- 28 2.16 13 2.22 32 2.25 11 2.28
97 0.675 0.392 0.161- 121 0.98 2 2.01
98 0.679 0.402 0.584- 122 0.95 10 2.15
99 0.817 0.417 0.597- 102 1.85 103 1.92 101 1.97 100 2.22
100 0.823 0.375 0.392- 105 1.48 104 1.48 99 2.22
101 0.790 0.316 0.765- 106 1.09 107 1.10 108 1.11 99 1.97
102 0.893 0.371 0.609- 110 1.09 111 1.10 109 1.10 99 1.85
103 0.807 0.596 0.603- 114 1.10 113 1.11 112 1.12 99 1.92
104 0.849 0.468 0.286- 117 1.10 116 1.12 115 1.12 100 1.48
105 0.832 0.243 0.366- 118 1.10 120 1.12 119 1.12 100 1.48
106 0.748 0.273 0.771- 101 1.09
107 0.822 0.240 0.795- 101 1.10
108 0.792 0.376 0.846- 101 1.11
109 0.893 0.266 0.614- 102 1.10
110 0.916 0.411 0.518- 102 1.09
111 0.915 0.395 0.697- 102 1.10
112 0.802 0.611 0.708- 103 1.12
113 0.846 0.649 0.566- 103 1.11
114 0.770 0.643 0.549- 103 1.10
115 0.889 0.430 0.245- 104 1.12
116 0.822 0.498 0.197- 104 1.12
117 0.861 0.558 0.319- 104 1.10
118 0.829 0.172 0.456- 105 1.10
119 0.801 0.211 0.295- 105 1.12
120 0.874 0.229 0.321- 105 1.12
121 0.708 0.348 0.130- 97 0.98
122 0.688 0.393 0.496- 98 0.95
LATTYP: Found a simple monoclinic cell.
ALAT = 10.2504199986
B/A-ratio = 2.2886886589
C/A-ratio = 1.0319655196
COS(beta) = -0.1603067240
Lattice vectors:
A1 = ( 0.0000000000, 1.6432112500, 10.1178538700)
A2 = ( -23.4600200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, -10.5780800000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 .
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 : 2510.8665
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
position of ions in fractional coordinates (direct lattice)
0.173206990 0.114351060 0.363426810
0.589974200 0.419965160 0.148713140
0.389540240 0.123570050 0.367986770
0.368048070 0.413904460 0.143960020
0.277603650 0.165679380 0.150394410
0.481490400 0.371533550 0.362067720
0.506504380 0.164134120 0.144775200
0.251381860 0.372042570 0.366116440
0.173213540 0.114331540 0.863182300
0.590983820 0.423050750 0.636236700
0.389692170 0.124140920 0.868452040
0.368134820 0.413946090 0.644569510
0.277683250 0.165765600 0.650419990
0.483474850 0.372234160 0.861954960
0.505986390 0.165373220 0.645423640
0.251315450 0.372080150 0.866057410
0.173163140 0.613780120 0.364012480
0.582693380 0.918629860 0.151320600
0.389094860 0.621333980 0.368971500
0.367064230 0.915010590 0.145556830
0.277550140 0.665673910 0.150944770
0.478119200 0.870049320 0.363805750
0.505904810 0.659334230 0.147890070
0.250919820 0.872055490 0.366208600
0.173187680 0.613917760 0.863853170
0.582304750 0.920098720 0.650283590
0.389119850 0.621180860 0.869565810
0.367026610 0.915201310 0.645564450
0.277649920 0.665674460 0.650899190
0.478222690 0.870386940 0.864156010
0.505327590 0.658969300 0.648877980
0.250984600 0.872104150 0.866232120
0.225236430 0.180861440 0.481655410
0.536088710 0.347762260 0.026960260
0.458154010 0.185765520 0.470042020
0.298265060 0.352921020 0.042435690
0.342762680 0.103184620 0.042179270
0.414963090 0.435360580 0.472111390
0.578040740 0.092018300 0.057030710
0.176165320 0.436003480 0.451341470
0.323936940 0.259742700 0.285680560
0.432311130 0.277646620 0.227629110
0.547808720 0.266380420 0.270993590
0.207806920 0.268892650 0.239047650
0.215889260 0.031436250 0.233264590
0.544665250 0.503975270 0.283386250
0.435839790 0.028461100 0.228547650
0.320841830 0.507861120 0.285066250
0.225225640 0.180796040 0.981522600
0.535105680 0.349203050 0.525495770
0.458922400 0.185752130 0.969155550
0.298439020 0.352912040 0.542703320
0.342539990 0.102804490 0.541914200
0.415477370 0.435252150 0.971740080
0.576822410 0.092922290 0.555902110
0.176080570 0.436015430 0.951127660
0.324136370 0.259899900 0.785700110
0.433017060 0.278277760 0.728772020
0.550094990 0.269033800 0.766345000
0.207862330 0.268921190 0.738937240
0.215975080 0.031438340 0.733190660
0.546870950 0.502977740 0.777182140
0.435838300 0.028816940 0.728740710
0.320966840 0.507862150 0.785274070
0.224905070 0.680787350 0.482353580
0.530049270 0.851837300 0.034076430
0.456387690 0.684963710 0.472662690
0.297814710 0.852898220 0.042947810
0.342595860 0.601435250 0.042764730
0.413520340 0.936634790 0.471853950
0.576632420 0.600437370 0.058145540
0.175744200 0.936742040 0.451155650
0.323031600 0.759556590 0.286829250
0.430597650 0.776951140 0.229647810
0.546870940 0.765008590 0.276324830
0.207297220 0.768453510 0.239470970
0.216168420 0.531293430 0.233795120
0.540787470 0.003407170 0.280830940
0.437370250 0.527813550 0.229446650
0.320272570 0.008517370 0.285133790
0.224900260 0.680804570 0.982330670
0.529837490 0.851652160 0.534096800
0.457030720 0.684390640 0.971869740
0.297806940 0.852846010 0.542915120
0.342615290 0.601192240 0.542960860
0.413535720 0.936636630 0.971896360
0.574937630 0.601258980 0.551959900
0.175722410 0.936766800 0.950986740
0.323085810 0.759682980 0.786813520
0.430762530 0.777091900 0.729839160
0.547032840 0.765352820 0.776019550
0.207315760 0.768522150 0.739473880
0.216256690 0.531360820 0.733792500
0.540834710 0.004448250 0.781120090
0.437777540 0.527975180 0.730381740
0.320351470 0.008791040 0.785348350
0.674534480 0.391825260 0.160903360
0.678974320 0.401524560 0.584475700
0.817169130 0.416767050 0.597344400
0.822712360 0.374878250 0.392434890
0.790397450 0.316494520 0.765334520
0.893447120 0.370859970 0.608537060
0.807351500 0.596331040 0.602951400
0.849261510 0.467729830 0.285942190
0.831737880 0.243406900 0.365622150
0.747942070 0.273132640 0.771419440
0.822029890 0.240144990 0.794771330
0.792172260 0.375917880 0.845764990
0.892733390 0.266272700 0.614279400
0.915546510 0.410810240 0.518093310
0.914692260 0.395049130 0.696696950
0.802188470 0.611413210 0.707557100
0.846417570 0.649179050 0.565903860
0.770426000 0.643055000 0.548724330
0.888956200 0.430431640 0.244671810
0.822030460 0.497560170 0.196613090
0.861411650 0.557800050 0.319427570
0.828682640 0.171902510 0.455697170
0.800599930 0.211121160 0.294892700
0.874305810 0.228968860 0.320873090
0.707718200 0.348031540 0.130201440
0.688254870 0.392910530 0.495977160
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000
Length of vectors
0.042625710 0.047886866 0.049417595
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
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 0.047268 -0.007677 1.000000
0.000000 0.000000 0.049418 1.000000
0.000000 0.047268 0.041741 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 495
number of dos NEDOS = 301 number of ions NIONS = 122
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565
dimension x,y,z NGX = 120 NGY = 54 NGZ = 50
dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100
support grid NGXF= 240 NGYF= 108 NGZF= 100
ions per type = 32 66 1 1 5 17
NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 38.26 17.25 16.72*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -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= -0.126E-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 16.00 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 826.0000 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 = 0.51E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.58 138.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.130126 2.135629 17.377162 1.277185
Thomas-Fermi vector in A = 2.266822
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 82
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2510.87
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04726756 -0.00767659 0.250
0.00000000 0.00000000 0.04941759 0.250
0.00000000 0.04726756 0.04174101 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)
0.17320699 0.11435106 0.36342681
0.58997420 0.41996516 0.14871314
0.38954024 0.12357005 0.36798677
0.36804807 0.41390446 0.14396002
0.27760365 0.16567938 0.15039441
0.48149040 0.37153355 0.36206772
0.50650438 0.16413412 0.14477520
0.25138186 0.37204257 0.36611644
0.17321354 0.11433154 0.86318230
0.59098382 0.42305075 0.63623670
0.38969217 0.12414092 0.86845204
0.36813482 0.41394609 0.64456951
0.27768325 0.16576560 0.65041999
0.48347485 0.37223416 0.86195496
0.50598639 0.16537322 0.64542364
0.25131545 0.37208015 0.86605741
0.17316314 0.61378012 0.36401248
0.58269338 0.91862986 0.15132060
0.38909486 0.62133398 0.36897150
0.36706423 0.91501059 0.14555683
0.27755014 0.66567391 0.15094477
0.47811920 0.87004932 0.36380575
0.50590481 0.65933423 0.14789007
0.25091982 0.87205549 0.36620860
0.17318768 0.61391776 0.86385317
0.58230475 0.92009872 0.65028359
0.38911985 0.62118086 0.86956581
0.36702661 0.91520131 0.64556445
0.27764992 0.66567446 0.65089919
0.47822269 0.87038694 0.86415601
0.50532759 0.65896930 0.64887798
0.25098460 0.87210415 0.86623212
0.22523643 0.18086144 0.48165541
0.53608871 0.34776226 0.02696026
0.45815401 0.18576552 0.47004202
0.29826506 0.35292102 0.04243569
0.34276268 0.10318462 0.04217927
0.41496309 0.43536058 0.47211139
0.57804074 0.09201830 0.05703071
0.17616532 0.43600348 0.45134147
0.32393694 0.25974270 0.28568056
0.43231113 0.27764662 0.22762911
0.54780872 0.26638042 0.27099359
0.20780692 0.26889265 0.23904765
0.21588926 0.03143625 0.23326459
0.54466525 0.50397527 0.28338625
0.43583979 0.02846110 0.22854765
0.32084183 0.50786112 0.28506625
0.22522564 0.18079604 0.98152260
0.53510568 0.34920305 0.52549577
0.45892240 0.18575213 0.96915555
0.29843902 0.35291204 0.54270332
0.34253999 0.10280449 0.54191420
0.41547737 0.43525215 0.97174008
0.57682241 0.09292229 0.55590211
0.17608057 0.43601543 0.95112766
0.32413637 0.25989990 0.78570011
0.43301706 0.27827776 0.72877202
0.55009499 0.26903380 0.76634500
0.20786233 0.26892119 0.73893724
0.21597508 0.03143834 0.73319066
0.54687095 0.50297774 0.77718214
0.43583830 0.02881694 0.72874071
0.32096684 0.50786215 0.78527407
0.22490507 0.68078735 0.48235358
0.53004927 0.85183730 0.03407643
0.45638769 0.68496371 0.47266269
0.29781471 0.85289822 0.04294781
0.34259586 0.60143525 0.04276473
0.41352034 0.93663479 0.47185395
0.57663242 0.60043737 0.05814554
0.17574420 0.93674204 0.45115565
0.32303160 0.75955659 0.28682925
0.43059765 0.77695114 0.22964781
0.54687094 0.76500859 0.27632483
0.20729722 0.76845351 0.23947097
0.21616842 0.53129343 0.23379512
0.54078747 0.00340717 0.28083094
0.43737025 0.52781355 0.22944665
0.32027257 0.00851737 0.28513379
0.22490026 0.68080457 0.98233067
0.52983749 0.85165216 0.53409680
0.45703072 0.68439064 0.97186974
0.29780694 0.85284601 0.54291512
0.34261529 0.60119224 0.54296086
0.41353572 0.93663663 0.97189636
0.57493763 0.60125898 0.55195990
0.17572241 0.93676680 0.95098674
0.32308581 0.75968298 0.78681352
0.43076253 0.77709190 0.72983916
0.54703284 0.76535282 0.77601955
0.20731576 0.76852215 0.73947388
0.21625669 0.53136082 0.73379250
0.54083471 0.00444825 0.78112009
0.43777754 0.52797518 0.73038174
0.32035147 0.00879104 0.78534835
0.67453448 0.39182526 0.16090336
0.67897432 0.40152456 0.58447570
0.81716913 0.41676705 0.59734440
0.82271236 0.37487825 0.39243489
0.79039745 0.31649452 0.76533452
0.89344712 0.37085997 0.60853706
0.80735150 0.59633104 0.60295140
0.84926151 0.46772983 0.28594219
0.83173788 0.24340690 0.36562215
0.74794207 0.27313264 0.77141944
0.82202989 0.24014499 0.79477133
0.79217226 0.37591788 0.84576499
0.89273339 0.26627270 0.61427940
0.91554651 0.41081024 0.51809331
0.91469226 0.39504913 0.69669695
0.80218847 0.61141321 0.70755710
0.84641757 0.64917905 0.56590386
0.77042600 0.64305500 0.54872433
0.88895620 0.43043164 0.24467181
0.82203046 0.49756017 0.19661309
0.86141165 0.55780005 0.31942757
0.82868264 0.17190251 0.45569717
0.80059993 0.21112116 0.29489270
0.87430581 0.22896886 0.32087309
0.70771820 0.34803154 0.13020144
0.68825487 0.39291053 0.49597716
position of ions in cartesian coordinates (Angst):
4.06343945 1.80680168 3.67709936
13.84080653 4.68679216 1.50465782
9.13862182 1.91181387 3.72323636
8.63441508 4.61487121 1.45656645
6.51258718 1.99969952 1.52166866
11.29577441 4.52506537 3.66334828
11.88260288 1.97412009 1.46481432
5.89742346 4.53710272 3.70431264
4.06359311 2.62779904 8.73355237
13.86449224 5.52053598 6.43734996
9.14218610 2.74022275 8.78687083
8.63645024 5.43791873 6.52166011
6.51445460 2.82225922 6.58085441
11.34232965 5.35389681 8.72113433
11.87045083 2.80989854 6.53030207
5.89586548 5.35900887 8.76264232
4.06241073 7.09076461 3.68302508
13.66999835 9.96599186 1.53103972
9.12817320 7.17881867 3.73319972
8.61133418 9.91823584 1.47272274
6.51133184 7.28958602 1.52723713
11.21668599 9.80126101 3.68093342
11.86853696 7.21750486 1.49633012
5.88658400 9.82643083 3.70524510
4.06298644 7.91356443 8.74034014
13.66088108 10.80143118 6.57947434
9.12875946 7.99978115 8.79813980
8.61045161 10.74187144 6.53172677
6.51367268 8.11112256 6.58570289
11.21911387 10.62701356 8.74340423
11.85499537 8.03687357 6.56525258
5.88810374 10.64858983 8.76441001
5.28405115 2.70462837 4.87331905
12.57665186 3.72295841 0.27277997
10.74830224 2.73742087 4.75581647
6.99730427 3.80295759 0.42935811
8.04121933 1.16080462 0.42676369
9.73504239 5.38105779 4.77675405
13.56084732 1.06709044 0.57702839
4.13284193 5.35372907 4.56660704
7.59956709 3.21701257 2.89047416
10.14202776 3.31101087 2.30311807
12.85160353 3.26309311 2.74187354
4.87515450 3.23717375 2.41864919
5.06476636 0.71583817 2.36013703
12.77785766 5.79675420 2.86726067
10.22481019 0.67661586 2.31241173
7.52695575 5.84061963 2.88425866
5.28379802 3.52532395 9.93090224
12.55358995 4.55739836 5.31688941
10.76632868 3.55742819 9.80577423
7.00138538 4.62490799 5.49099289
8.03599502 1.97795363 5.48300869
9.74710741 6.20090629 9.83192413
13.53226528 1.89640402 5.62453632
4.13085369 6.17510977 9.62337068
7.60424572 4.04031319 7.94959890
10.15858889 4.14117079 7.37360880
12.90523947 4.10512778 7.75376672
4.87645442 4.05889985 7.47645901
5.06677970 1.53734442 7.41831596
12.82960342 6.59761321 7.86341532
10.22477523 1.50230283 7.37329201
7.52988849 6.66257764 7.94528829
5.27627744 7.99403188 4.88038304
12.43496648 9.06679788 0.34478034
10.70686434 8.02228557 4.78233203
6.98673905 9.09259793 0.43453967
8.03730573 6.43230167 0.43268729
9.70119545 10.68315346 4.77414931
13.52780811 6.44701994 0.58830808
4.12296245 10.65027628 4.56472694
7.57832780 8.50597142 2.90209644
10.10182948 8.59601118 2.32354298
12.82960319 8.54638214 2.79581425
4.86319693 8.52226410 2.42293228
5.07131546 6.00423918 2.36550486
12.68688486 0.49750588 2.84140641
10.26071481 5.96028327 2.32150768
7.51360090 0.55863247 2.88494202
5.27616460 8.81578201 9.93907817
12.42999811 9.88647855 5.40391337
10.72194983 8.83652623 9.83323601
6.98655677 9.91359755 5.49313585
8.03776156 7.25165900 5.49359864
9.70155626 11.50484824 9.83350535
13.48804830 7.26715231 5.58464961
4.12245125 11.47186626 9.62194487
7.57959956 9.32888816 7.96086422
10.10569757 9.41942020 7.38440597
12.83340137 9.37112741 7.85165241
4.86363188 9.34460058 7.48188866
5.07338627 6.82655335 7.42440529
12.68799311 1.33059926 7.90325893
10.27026984 6.78513518 7.38989571
7.51545189 1.38348557 7.94603984
15.82459239 4.40915716 1.62799668
15.92875113 5.20777596 5.91363972
19.17080413 5.39015823 6.04384335
19.30084842 4.61034554 3.97059887
18.54273998 4.60551065 7.74354284
20.96028730 4.92294137 6.15708905
18.94048234 7.29881397 6.10057416
19.92369201 5.41754698 2.89312129
19.51258730 3.17557209 3.69931149
17.54673592 4.15682402 7.80510917
19.28483766 3.84625011 8.04138018
18.58437706 5.36625995 8.55732658
20.94354318 3.82604474 6.21518920
21.47873944 5.19692034 5.24199240
21.45869871 5.32368157 7.04907793
18.81935755 7.63024364 7.15895934
19.85697312 7.79696751 5.72573256
18.07420937 7.70395723 5.55191259
20.85493023 4.95518779 2.47555362
19.28485103 5.58630812 1.98930251
20.20873454 6.42534053 3.23192148
19.44091131 2.56720522 4.61067738
18.78209037 2.71782752 2.98368125
20.51123179 2.94931319 3.24654704
16.60308313 3.89545394 1.31735914
16.14647302 4.97123427 5.01822443
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608
maximum and minimum number of plane-waves per node : 45652 45575
maximum number of plane-waves: 45652
maximum index in each direction:
IXMAX= 38 IYMAX= 17 IZMAX= 16
IXMIN= -38 IYMIN= -17 IZMIN= -17
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 160 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 1876250. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23777. kBytes
fftplans : 89988. kBytes
grid : 244892. kBytes
one-center: 1897. kBytes
wavefun : 1485696. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 35 NGZ = 33
(NGX =240 NGY =108 NGZ =100)
gives a total of 88935 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 826.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 5224 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.7890949E+04 (-0.3803386E+05)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -259658.26758547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.44689556
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00336822
eigenvalues EBANDS = -4257.05640202
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7890.94902897 eV
energy without entropy = 7890.94566076 energy(sigma->0) = 7890.94790623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) :-0.8201664E+04 (-0.7978141E+04)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -259658.26758547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.44689556
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00713223
eigenvalues EBANDS = -12458.72420875
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.71501375 eV
energy without entropy = -310.72214597 energy(sigma->0) = -310.71739116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.8521259E+03 (-0.8458464E+03)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -259658.26758547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.44689556
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.04389757
eigenvalues EBANDS = -13310.88691647
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1162.84095613 eV
energy without entropy = -1162.88485370 energy(sigma->0) = -1162.85558865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) :-0.7603578E+02 (-0.7593170E+02)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -259658.26758547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.44689556
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.04082411
eigenvalues EBANDS = -13386.91962637
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1238.87673948 eV
energy without entropy = -1238.91756360 energy(sigma->0) = -1238.89034752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.1124117E+02 (-0.1124010E+02)
number of electron 826.0000450 magnetization
augmentation part 65.6794283 magnetization
Broyden mixing:
rms(total) = 0.15350E+02 rms(broyden)= 0.15349E+02
rms(prec ) = 0.15729E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -259658.26758547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.44689556
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.04051966
eigenvalues EBANDS = -13398.16049083
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.11790840 eV
energy without entropy = -1250.15842806 energy(sigma->0) = -1250.13141496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2148282E+03 (-0.1253252E+03)
number of electron 826.0000300 magnetization
augmentation part 56.2530146 magnetization
Broyden mixing:
rms(total) = 0.65018E+01 rms(broyden)= 0.64975E+01
rms(prec ) = 0.65697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261062.11467862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3609.90013431
PAW double counting = 75955.60163801 -75569.92223799
entropy T*S EENTRO = -0.03486258
eigenvalues EBANDS = -11734.87805233
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1035.28970762 eV
energy without entropy = -1035.25484504 energy(sigma->0) = -1035.27808676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) : 0.5602990E+01 (-0.1355288E+02)
number of electron 826.0000343 magnetization
augmentation part 52.6852905 magnetization
Broyden mixing:
rms(total) = 0.35352E+01 rms(broyden)= 0.35338E+01
rms(prec ) = 0.36214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
0.8334 1.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261105.10511030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3595.81993752
PAW double counting = 89414.65858412 -89028.68811662
entropy T*S EENTRO = 0.12613633
eigenvalues EBANDS = -11672.65650019
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.68671757 eV
energy without entropy = -1029.81285390 energy(sigma->0) = -1029.72876301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.1129711E+01 (-0.1344075E+02)
number of electron 826.0000301 magnetization
augmentation part 50.3272817 magnetization
Broyden mixing:
rms(total) = 0.13675E+01 rms(broyden)= 0.13639E+01
rms(prec ) = 0.14763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.2496 0.9603 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261718.18528391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.68019230
PAW double counting = 103353.38772277 -102947.64022351
entropy T*S EENTRO = -0.00567439
eigenvalues EBANDS = -11083.21151294
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.81642811 eV
energy without entropy = -1030.81075372 energy(sigma->0) = -1030.81453664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) : 0.3384779E+01 (-0.1779924E+01)
number of electron 826.0000320 magnetization
augmentation part 49.8869107 magnetization
Broyden mixing:
rms(total) = 0.74273E+00 rms(broyden)= 0.74046E+00
rms(prec ) = 0.83269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.2602 0.9682 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261849.36842891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.26580800
PAW double counting = 107415.22246739 -106988.42786952
entropy T*S EENTRO = 0.07468988
eigenvalues EBANDS = -10971.35666703
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.43164862 eV
energy without entropy = -1027.50633850 energy(sigma->0) = -1027.45654525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5448
total energy-change (2. order) : 0.9078805E+00 (-0.5657710E+00)
number of electron 826.0000305 magnetization
augmentation part 49.7584710 magnetization
Broyden mixing:
rms(total) = 0.47311E+00 rms(broyden)= 0.47229E+00
rms(prec ) = 0.54985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.2836 1.1329 0.9129 0.6562 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261854.91652925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.26801544
PAW double counting = 107731.38625778 -107297.40336674
entropy T*S EENTRO = 0.03268928
eigenvalues EBANDS = -10973.04918623
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.52376813 eV
energy without entropy = -1026.55645742 energy(sigma->0) = -1026.53466456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.2313266E+00 (-0.2927795E+00)
number of electron 826.0000315 magnetization
augmentation part 49.8015751 magnetization
Broyden mixing:
rms(total) = 0.51860E+00 rms(broyden)= 0.51675E+00
rms(prec ) = 0.58634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.3128 1.4522 0.9751 0.6795 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261863.73915766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.47913137
PAW double counting = 108120.68646555 -107677.11483321
entropy T*S EENTRO = -0.00692750
eigenvalues EBANDS = -10974.75547169
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.29244157 eV
energy without entropy = -1026.28551407 energy(sigma->0) = -1026.29013240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) : 0.3598928E+00 (-0.4289243E+00)
number of electron 826.0000316 magnetization
augmentation part 49.8190022 magnetization
Broyden mixing:
rms(total) = 0.54193E+00 rms(broyden)= 0.53809E+00
rms(prec ) = 0.61196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.3292 1.4512 0.9859 0.6912 0.4159 0.4159 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261877.60737168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.43229503
PAW double counting = 108407.67974786 -107957.35770033
entropy T*S EENTRO = 0.11665716
eigenvalues EBANDS = -10968.35452835
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.93254874 eV
energy without entropy = -1026.04920590 energy(sigma->0) = -1025.97143446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.1753876E+00 (-0.2491548E+00)
number of electron 826.0000315 magnetization
augmentation part 49.8358644 magnetization
Broyden mixing:
rms(total) = 0.30239E+00 rms(broyden)= 0.29863E+00
rms(prec ) = 0.33976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.4515 1.5891 1.0280 1.0280 0.8053 0.3521 0.3521 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261879.50861491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.59290373
PAW double counting = 108481.09336021 -108029.58240391
entropy T*S EENTRO = 0.03356105
eigenvalues EBANDS = -10967.54431891
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.75716117 eV
energy without entropy = -1025.79072222 energy(sigma->0) = -1025.76834818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.6810150E-01 (-0.8527114E-01)
number of electron 826.0000316 magnetization
augmentation part 49.8278778 magnetization
Broyden mixing:
rms(total) = 0.22174E+00 rms(broyden)= 0.22052E+00
rms(prec ) = 0.27646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.6435 1.7199 1.0957 1.0957 0.7494 0.5230 0.3511 0.3511 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261915.31001286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.17501608
PAW double counting = 108805.30085544 -108348.56417547
entropy T*S EENTRO = 0.08965461
eigenvalues EBANDS = -10937.53874904
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.68905967 eV
energy without entropy = -1025.77871428 energy(sigma->0) = -1025.71894454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2168729E-01 (-0.3186273E-01)
number of electron 826.0000325 magnetization
augmentation part 49.9667138 magnetization
Broyden mixing:
rms(total) = 0.47468E+00 rms(broyden)= 0.47185E+00
rms(prec ) = 0.55771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
2.5045 1.7678 1.0977 1.0977 0.9100 0.5320 0.3481 0.3481 0.2540 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261917.83057641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.63099626
PAW double counting = 108961.11295828 -108502.07307421
entropy T*S EENTRO = 0.05031062
eigenvalues EBANDS = -10937.71633849
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.66737238 eV
energy without entropy = -1025.71768300 energy(sigma->0) = -1025.68414258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) :-0.8422693E-02 (-0.4327922E+00)
number of electron 826.0000312 magnetization
augmentation part 49.8126620 magnetization
Broyden mixing:
rms(total) = 0.18889E+00 rms(broyden)= 0.18432E+00
rms(prec ) = 0.21979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
2.6632 1.7990 1.0237 0.9489 0.9489 0.7411 0.3751 0.3751 0.3488 0.2445
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261953.45974539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.65722564
PAW double counting = 108897.71192549 -108439.07244744
entropy T*S EENTRO = 0.05476115
eigenvalues EBANDS = -10901.72586610
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.67579507 eV
energy without entropy = -1025.73055622 energy(sigma->0) = -1025.69404879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) : 0.7670486E-01 (-0.9539439E-02)
number of electron 826.0000314 magnetization
augmentation part 49.8264638 magnetization
Broyden mixing:
rms(total) = 0.92779E-01 rms(broyden)= 0.92177E-01
rms(prec ) = 0.12493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
2.6934 1.8139 1.1083 0.8894 0.8894 0.8376 0.5562 0.4313 0.3318 0.3318
0.2377 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261955.50143325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.85290357
PAW double counting = 108983.45521876 -108523.85156696
entropy T*S EENTRO = 0.04101440
eigenvalues EBANDS = -10900.75357831
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.59909021 eV
energy without entropy = -1025.64010461 energy(sigma->0) = -1025.61276168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.1295744E-01 (-0.1596199E-01)
number of electron 826.0000322 magnetization
augmentation part 49.8874596 magnetization
Broyden mixing:
rms(total) = 0.24690E+00 rms(broyden)= 0.24570E+00
rms(prec ) = 0.28842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
2.6890 1.7999 1.3089 1.3089 0.8499 0.8499 0.8273 0.4192 0.4192 0.2974
0.2974 0.2686 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261960.58632713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.91138489
PAW double counting = 108987.74277853 -108527.95069968
entropy T*S EENTRO = 0.03517847
eigenvalues EBANDS = -10895.92271429
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.61204765 eV
energy without entropy = -1025.64722611 energy(sigma->0) = -1025.62377380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.7679930E-02 (-0.8494050E-01)
number of electron 826.0000314 magnetization
augmentation part 49.7921089 magnetization
Broyden mixing:
rms(total) = 0.16397E+00 rms(broyden)= 0.16134E+00
rms(prec ) = 0.19785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.7778 1.8552 1.8552 1.3011 0.9495 0.9495 0.8386 0.4669 0.4669 0.2897
0.2897 0.3684 0.3019 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -261995.81119220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.99155871
PAW double counting = 108986.71035422 -108526.79821432
entropy T*S EENTRO = 0.07352267
eigenvalues EBANDS = -10860.94410823
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.61972758 eV
energy without entropy = -1025.69325024 energy(sigma->0) = -1025.64423513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.2663370E-02 (-0.2123713E-02)
number of electron 826.0000314 magnetization
augmentation part 49.7981906 magnetization
Broyden mixing:
rms(total) = 0.14835E+00 rms(broyden)= 0.14827E+00
rms(prec ) = 0.17759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.9577 2.3459 1.9727 1.0653 1.0653 1.0887 0.8645 0.4861 0.4861 0.4716
0.3910 0.2935 0.2935 0.2878 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -262010.13541551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.07230786
PAW double counting = 108988.20673636 -108528.21989856
entropy T*S EENTRO = 0.06730119
eigenvalues EBANDS = -10846.76644712
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.61706421 eV
energy without entropy = -1025.68436539 energy(sigma->0) = -1025.63949794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) : 0.9376829E-02 (-0.1052596E-02)
number of electron 826.0000318 magnetization
augmentation part 49.8384908 magnetization
Broyden mixing:
rms(total) = 0.49150E-01 rms(broyden)= 0.46690E-01
rms(prec ) = 0.56472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
3.5268 2.5453 1.8916 1.0082 1.0082 1.0861 0.9620 0.7422 0.5076 0.5076
0.4004 0.4004 0.2931 0.2931 0.2862 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -262014.86083255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.11735925
PAW double counting = 108978.91927153 -108519.03920973
entropy T*S EENTRO = 0.03687806
eigenvalues EBANDS = -10841.93950551
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.60768738 eV
energy without entropy = -1025.64456544 energy(sigma->0) = -1025.61998006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) :-0.1118707E-01 (-0.6691723E-03)
number of electron 826.0000317 magnetization
augmentation part 49.8328580 magnetization
Broyden mixing:
rms(total) = 0.49428E-01 rms(broyden)= 0.49223E-01
rms(prec ) = 0.60338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
4.0167 2.5607 1.6492 1.4936 1.0132 1.0132 0.9753 0.8375 0.5075 0.5075
0.5139 0.5139 0.2929 0.2929 0.3714 0.2873 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195100.94582983
-Hartree energ DENC = -262026.68047648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.16228059
PAW double counting = 108976.14243770 -108516.29988864
entropy T*S EENTRO = 0.03567192
eigenvalues EBANDS = -10830.13725113
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.61887445 eV
energy without entropy = -1025.65454637 energy(sigma->0) = -1025.63076509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------