iterations/neb0_image06_iter29_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 14:41:36
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 = 200
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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.323 0.657 0.522- 43 1.59 76 1.59 78 1.62 74 1.74
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.100 0.542 0.824- 48 1.64 16 2.35 36 2.36 20 2.42
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.951- 47 1.69 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.742- 75 1.58 77 1.59 56 1.61 74 1.77
43 0.355 0.595 0.518- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.131 0.602 0.771- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.532- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.061 0.624 0.716- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.751 0.652- 79 0.97
74 0.466 0.686 0.627- 80 1.64 11 1.74 42 1.77
75 0.798 0.679 0.720- 42 1.58
76 0.314 0.677 0.384- 11 1.59
77 0.546 0.681 0.873- 42 1.59
78 0.128 0.668 0.572- 11 1.62
79 0.433 0.789 0.664- 73 0.97
80 0.582 0.707 0.510- 74 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848950320 0.307556180 0.062928380
0.849454090 0.385214440 0.444349610
0.098868080 0.307300470 0.192507570
0.098856110 0.383430450 0.317704010
0.857259410 0.541450440 0.436818440
0.103024010 0.537502960 0.306869010
0.847781840 0.458855340 0.066296570
0.845313590 0.229663340 0.442046740
0.099377810 0.458526150 0.191770400
0.095132440 0.228909780 0.313958930
0.322951370 0.656797530 0.522491040
0.849368690 0.307930820 0.564958340
0.849322080 0.384248880 0.939090890
0.099100070 0.308770420 0.694030200
0.099945670 0.387063390 0.813025270
0.850009940 0.537220690 0.948813900
0.100220300 0.542153460 0.824393120
0.850826400 0.464086720 0.561636430
0.845360050 0.228899150 0.942511570
0.099806200 0.465586800 0.691335260
0.095465520 0.229943000 0.814993240
0.349015870 0.307541610 0.063044250
0.349547070 0.384928060 0.443565830
0.599040680 0.307699580 0.192526800
0.600040550 0.383665350 0.318211200
0.353647140 0.539841270 0.432663700
0.606798940 0.539639980 0.310444230
0.352303200 0.458838230 0.067888650
0.345151290 0.229403970 0.441882530
0.601280830 0.459825480 0.196194070
0.595286180 0.229247820 0.314012860
0.348696010 0.307687470 0.564811810
0.350286590 0.384355770 0.939699950
0.598967080 0.308276100 0.693324280
0.599703230 0.386352460 0.812268810
0.349549800 0.536786530 0.950846020
0.598243830 0.539514940 0.824638970
0.350493680 0.463626020 0.562815950
0.345390520 0.228894380 0.942679910
0.601067780 0.464681070 0.691452340
0.595305730 0.229615800 0.814877010
0.604259620 0.659383250 0.742136950
0.354708170 0.594747970 0.518025080
0.111958740 0.589874660 0.210773240
0.334351000 0.177962680 0.540715510
0.084034280 0.177151860 0.216000730
0.363823610 0.589148050 0.046431290
0.130680220 0.602112030 0.771188810
0.334190180 0.177286240 0.041037390
0.084390980 0.179195230 0.714247260
0.858778130 0.593108710 0.532489360
0.614001710 0.591018210 0.211901160
0.834138700 0.178301070 0.541088660
0.584424340 0.177529900 0.215930150
0.862061030 0.589817240 0.043908680
0.593619830 0.596020410 0.743359520
0.834306870 0.177310300 0.040913490
0.584226560 0.178714550 0.714561700
0.012579100 0.593585250 0.150096470
0.933327700 0.175122700 0.601315810
0.183038660 0.173719700 0.155842080
0.263159930 0.593599970 0.105633680
0.061278910 0.623877320 0.715811230
0.933260210 0.173857370 0.101128980
0.183861170 0.175620130 0.654373910
0.946157820 0.621039020 0.525117140
0.514104330 0.594150710 0.151170370
0.433405620 0.174679940 0.600986160
0.683367280 0.174038690 0.155731780
0.763232770 0.593843080 0.104466510
0.433214840 0.173917570 0.101204670
0.683563820 0.175374360 0.654480940
0.436775450 0.750667400 0.652290080
0.466491140 0.685843290 0.626529680
0.798117160 0.678817050 0.719798640
0.314332870 0.677157780 0.383718120
0.546347870 0.681000650 0.873186310
0.127676560 0.668202180 0.571999090
0.432698400 0.788613040 0.664273160
0.581887120 0.707492440 0.510009430
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84895032 0.30755618 0.06292838
0.84945409 0.38521444 0.44434961
0.09886808 0.30730047 0.19250757
0.09885611 0.38343045 0.31770401
0.85725941 0.54145044 0.43681844
0.10302401 0.53750296 0.30686901
0.84778184 0.45885534 0.06629657
0.84531359 0.22966334 0.44204674
0.09937781 0.45852615 0.19177040
0.09513244 0.22890978 0.31395893
0.32295137 0.65679753 0.52249104
0.84936869 0.30793082 0.56495834
0.84932208 0.38424888 0.93909089
0.09910007 0.30877042 0.69403020
0.09994567 0.38706339 0.81302527
0.85000994 0.53722069 0.94881390
0.10022030 0.54215346 0.82439312
0.85082640 0.46408672 0.56163643
0.84536005 0.22889915 0.94251157
0.09980620 0.46558680 0.69133526
0.09546552 0.22994300 0.81499324
0.34901587 0.30754161 0.06304425
0.34954707 0.38492806 0.44356583
0.59904068 0.30769958 0.19252680
0.60004055 0.38366535 0.31821120
0.35364714 0.53984127 0.43266370
0.60679894 0.53963998 0.31044423
0.35230320 0.45883823 0.06788865
0.34515129 0.22940397 0.44188253
0.60128083 0.45982548 0.19619407
0.59528618 0.22924782 0.31401286
0.34869601 0.30768747 0.56481181
0.35028659 0.38435577 0.93969995
0.59896708 0.30827610 0.69332428
0.59970323 0.38635246 0.81226881
0.34954980 0.53678653 0.95084602
0.59824383 0.53951494 0.82463897
0.35049368 0.46362602 0.56281595
0.34539052 0.22889438 0.94267991
0.60106778 0.46468107 0.69145234
0.59530573 0.22961580 0.81487701
0.60425962 0.65938325 0.74213695
0.35470817 0.59474797 0.51802508
0.11195874 0.58987466 0.21077324
0.33435100 0.17796268 0.54071551
0.08403428 0.17715186 0.21600073
0.36382361 0.58914805 0.04643129
0.13068022 0.60211203 0.77118881
0.33419018 0.17728624 0.04103739
0.08439098 0.17919523 0.71424726
0.85877813 0.59310871 0.53248936
0.61400171 0.59101821 0.21190116
0.83413870 0.17830107 0.54108866
0.58442434 0.17752990 0.21593015
0.86206103 0.58981724 0.04390868
0.59361983 0.59602041 0.74335952
0.83430687 0.17731030 0.04091349
0.58422656 0.17871455 0.71456170
0.01257910 0.59358525 0.15009647
0.93332770 0.17512270 0.60131581
0.18303866 0.17371970 0.15584208
0.26315993 0.59359997 0.10563368
0.06127891 0.62387732 0.71581123
0.93326021 0.17385737 0.10112898
0.18386117 0.17562013 0.65437391
0.94615782 0.62103902 0.52511714
0.51410433 0.59415071 0.15117037
0.43340562 0.17467994 0.60098616
0.68336728 0.17403869 0.15573178
0.76323277 0.59384308 0.10446651
0.43321484 0.17391757 0.10120467
0.68356382 0.17537436 0.65448094
0.43677545 0.75066740 0.65229008
0.46649114 0.68584329 0.62652968
0.79811716 0.67881705 0.71979864
0.31433287 0.67715778 0.38371812
0.54634787 0.68100065 0.87318631
0.12767656 0.66820218 0.57199909
0.43269840 0.78861304 0.66427316
0.58188712 0.70749244 0.51000943
position of ions in cartesian coordinates (Angst):
6.50559120 7.78922933 0.68197122
6.50945164 9.75601795 4.81553225
0.75763598 7.78275316 2.08625459
0.75754426 9.71083626 3.44304096
6.56926458 13.71288213 4.73391501
0.78948329 13.61290747 3.32561925
6.49663702 11.62106211 0.71847317
6.47772257 5.81649968 4.79057545
0.76154210 11.61272498 2.07826569
0.72900940 5.79741487 3.40245455
2.47480864 16.63418560 5.66237125
6.50879721 7.79871753 6.12260042
6.50844003 9.73156398 10.17717214
0.75941375 7.81998141 7.52138573
0.76589366 9.80284483 8.81096624
6.51371117 13.60575864 10.28254293
0.76799818 13.73068696 8.93416258
6.51996779 11.75355309 6.08660002
6.47807860 5.79714565 10.21424294
0.76482489 11.79154441 7.49217996
0.73156183 5.82358241 8.83229364
2.67454351 7.78886032 0.68322693
2.67861415 9.74876503 4.80703823
4.59050863 7.79286110 2.08646299
4.59817074 9.71678539 3.44853751
2.71003340 13.67212797 4.68888901
4.64996096 13.66703006 3.36436484
2.69973465 11.62062878 0.73572695
2.64492885 5.80993083 4.78879587
4.60767513 11.64563207 2.12620615
4.56173753 5.80597614 3.40303901
2.67209239 7.79255440 6.12101244
2.68428117 9.73427110 10.18377268
4.58994463 7.80746216 7.51373549
4.59558582 9.78483967 8.80276828
2.67863507 13.59476302 10.30456554
4.58440229 13.66386327 8.93682692
2.68586812 11.74188531 6.09938278
2.64676209 5.79702485 10.21606728
4.60604250 11.76860572 7.49344879
4.56188734 5.81529567 8.83103403
4.63050189 16.69967207 8.04273108
2.71816418 15.06270604 5.61397248
0.85795102 14.93928361 2.28420440
2.56216515 4.50711843 5.85987457
0.64396309 4.48658344 2.34085607
2.78801671 14.92088134 0.50318796
1.00141559 15.24920969 8.35757364
2.56093277 4.48998677 0.44473287
0.64669652 4.53833423 7.74048326
6.58090269 15.02118981 5.77072564
4.70515650 14.96824539 2.29642797
6.39208827 4.51568856 5.86391849
4.47850216 4.49615775 2.34009118
6.60605988 14.93782938 0.47584978
4.54896812 15.09493211 8.05598039
6.39337698 4.49059612 0.44339013
4.47698655 4.52616044 7.74389093
0.09639490 15.03325876 1.62663447
7.15218350 4.43519252 6.51661578
1.40264356 4.39965987 1.68890114
2.01662086 15.03363156 1.14477965
0.46958642 15.80044178 7.75743241
7.15166632 4.40314652 1.09596105
1.40894653 4.44779054 7.09162020
7.25050199 15.72855843 5.69083098
3.93963289 15.04757971 1.63827260
3.32123061 4.42397910 6.51304327
5.23671180 4.40773867 1.68770579
5.84872904 15.03978861 1.13213073
3.31976864 4.40467116 1.09678132
5.23821791 4.44156612 7.09278011
3.34705395 19.01155271 7.06903719
3.57476825 17.36980433 6.78986504
6.11605161 17.19185637 7.80064501
2.40876422 17.14983337 4.15845303
4.18671836 17.24715866 9.46294707
0.97839825 16.92302205 6.19890286
3.31581111 19.97257157 7.19890095
4.45905919 17.91809503 5.52710480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095434E+04 (-0.1161186E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37578.45078412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26097993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00245778
eigenvalues EBANDS = -539.40289047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.43368128 eV
energy without entropy = 2095.43613907 energy(sigma->0) = 2095.43450054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235189E+04 (-0.2148387E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37578.45078412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26097993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00361785
eigenvalues EBANDS = -2774.59817498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75552759 eV
energy without entropy = -139.75914544 energy(sigma->0) = -139.75673354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3219427E+03 (-0.3186557E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37578.45078412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26097993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01186119
eigenvalues EBANDS = -3096.54906899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.69817827 eV
energy without entropy = -461.71003945 energy(sigma->0) = -461.70213200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1282179E+02 (-0.1273572E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37578.45078412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26097993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02907926
eigenvalues EBANDS = -3109.32991751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.51996723 eV
energy without entropy = -474.49088797 energy(sigma->0) = -474.51027414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4301307E+00 (-0.4291068E+00)
number of electron 325.9999844 magnetization
augmentation part 11.8838537 magnetization
Broyden mixing:
rms(total) = 0.42204E+01 rms(broyden)= 0.42166E+01
rms(prec ) = 0.43766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37578.45078412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26097993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02956582
eigenvalues EBANDS = -3109.75956167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.95009795 eV
energy without entropy = -474.92053213 energy(sigma->0) = -474.94024268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2927010E+02 (-0.1268779E+02)
number of electron 325.9999858 magnetization
augmentation part 9.4740602 magnetization
Broyden mixing:
rms(total) = 0.25118E+01 rms(broyden)= 0.25108E+01
rms(prec ) = 0.25404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -37973.27648963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34731013
PAW double counting = 19923.73652687 -19254.36167479
entropy T*S EENTRO = 0.00423767
eigenvalues EBANDS = -2704.95326303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67999772 eV
energy without entropy = -445.68423540 energy(sigma->0) = -445.68141028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5775701E-02 (-0.1668856E+01)
number of electron 325.9999860 magnetization
augmentation part 8.8971998 magnetization
Broyden mixing:
rms(total) = 0.10671E+01 rms(broyden)= 0.10669E+01
rms(prec ) = 0.10932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894 1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38038.59088185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94736323
PAW double counting = 28242.36230998 -27573.00981810
entropy T*S EENTRO = 0.00968652
eigenvalues EBANDS = -2645.22778826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68577343 eV
energy without entropy = -445.69545995 energy(sigma->0) = -445.68900227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3952249E+00 (-0.3040609E+00)
number of electron 325.9999861 magnetization
augmentation part 9.2613282 magnetization
Broyden mixing:
rms(total) = 0.51657E+00 rms(broyden)= 0.51586E+00
rms(prec ) = 0.55002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
1.9252 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38051.08058104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.67406265
PAW double counting = 31554.89515245 -30885.18086489
entropy T*S EENTRO = -0.02046016
eigenvalues EBANDS = -2634.40121256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29054848 eV
energy without entropy = -445.27008833 energy(sigma->0) = -445.28372843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1795586E+00 (-0.4852886E+00)
number of electron 325.9999858 magnetization
augmentation part 9.1642496 magnetization
Broyden mixing:
rms(total) = 0.32888E+00 rms(broyden)= 0.32796E+00
rms(prec ) = 0.35277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.3725 1.0140 1.0140 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38089.22662886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22628871
PAW double counting = 33783.51624185 -33114.18828555
entropy T*S EENTRO = 0.00345004
eigenvalues EBANDS = -2599.62452837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47010712 eV
energy without entropy = -445.47355716 energy(sigma->0) = -445.47125713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1353744E+00 (-0.5478140E-01)
number of electron 325.9999859 magnetization
augmentation part 9.1244229 magnetization
Broyden mixing:
rms(total) = 0.23776E+00 rms(broyden)= 0.23772E+00
rms(prec ) = 0.26129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.3720 1.0609 1.0609 0.7478 0.7478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38105.72296293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66713477
PAW double counting = 34955.96770982 -34286.68438635
entropy T*S EENTRO = 0.00336964
eigenvalues EBANDS = -2584.38895278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33473277 eV
energy without entropy = -445.33810241 energy(sigma->0) = -445.33585598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1604077E+00 (-0.3888591E-01)
number of electron 325.9999859 magnetization
augmentation part 9.1379442 magnetization
Broyden mixing:
rms(total) = 0.12459E+00 rms(broyden)= 0.12450E+00
rms(prec ) = 0.14379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.4662 1.0995 1.0995 0.8870 0.8870 0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38104.82669589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55327613
PAW double counting = 34878.92036728 -34209.44765724
entropy T*S EENTRO = 0.02108076
eigenvalues EBANDS = -2585.21805119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17432510 eV
energy without entropy = -445.19540586 energy(sigma->0) = -445.18135202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2101389E-01 (-0.1232445E-01)
number of electron 325.9999860 magnetization
augmentation part 9.1886470 magnetization
Broyden mixing:
rms(total) = 0.51888E-01 rms(broyden)= 0.50935E-01
rms(prec ) = 0.55161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.5339 1.5428 1.0366 1.0366 0.8415 0.8415 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38106.99755072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64544032
PAW double counting = 34910.21675432 -34240.68068700
entropy T*S EENTRO = -0.02177112
eigenvalues EBANDS = -2583.13885207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15331121 eV
energy without entropy = -445.13154009 energy(sigma->0) = -445.14605417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8601492E-02 (-0.2717259E-02)
number of electron 325.9999859 magnetization
augmentation part 9.1718337 magnetization
Broyden mixing:
rms(total) = 0.47929E-01 rms(broyden)= 0.47742E-01
rms(prec ) = 0.56784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.4512 2.2046 0.8940 0.8940 1.0761 1.0761 0.9190 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38109.54400625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83782051
PAW double counting = 34930.69388905 -34261.13252914
entropy T*S EENTRO = -0.00224511
eigenvalues EBANDS = -2580.83819682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16191270 eV
energy without entropy = -445.15966759 energy(sigma->0) = -445.16116433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9208155E-03 (-0.7645386E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1866258 magnetization
Broyden mixing:
rms(total) = 0.15293E-01 rms(broyden)= 0.14725E-01
rms(prec ) = 0.17413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.6654 2.1972 0.8816 0.8816 1.0192 1.0192 0.9987 0.9987 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38110.98538023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88450317
PAW double counting = 34907.22576471 -34237.65266202
entropy T*S EENTRO = -0.01856708
eigenvalues EBANDS = -2579.43800549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16099189 eV
energy without entropy = -445.14242481 energy(sigma->0) = -445.15480286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2724949E-02 (-0.3222347E-03)
number of electron 325.9999859 magnetization
augmentation part 9.1771306 magnetization
Broyden mixing:
rms(total) = 0.28576E-01 rms(broyden)= 0.28496E-01
rms(prec ) = 0.32994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.8336 2.4463 0.8981 0.8981 1.1308 1.1308 1.0500 1.0500 0.7754 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38111.97398310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95368200
PAW double counting = 34909.97871483 -34240.41314123
entropy T*S EENTRO = -0.00967911
eigenvalues EBANDS = -2578.52266528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16371683 eV
energy without entropy = -445.15403772 energy(sigma->0) = -445.16049046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2445369E-02 (-0.2928914E-03)
number of electron 325.9999860 magnetization
augmentation part 9.2008496 magnetization
Broyden mixing:
rms(total) = 0.37525E-01 rms(broyden)= 0.37190E-01
rms(prec ) = 0.43225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.9107 2.4761 1.4146 1.4146 0.8665 0.8665 1.0691 1.0691 0.7949 0.5926
0.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.31849868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94573609
PAW double counting = 34883.51651549 -34213.93644690
entropy T*S EENTRO = -0.02426850
eigenvalues EBANDS = -2578.17255476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16616220 eV
energy without entropy = -445.14189370 energy(sigma->0) = -445.15807270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5832797E-03 (-0.1761908E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1993142 magnetization
Broyden mixing:
rms(total) = 0.29172E-01 rms(broyden)= 0.29171E-01
rms(prec ) = 0.33470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.9170 2.5144 1.1976 1.1976 0.8843 0.8843 1.1632 1.1632 0.9569 0.9569
0.6836 0.4845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.56027268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96261053
PAW double counting = 34884.09071278 -34214.51730058
entropy T*S EENTRO = -0.02241270
eigenvalues EBANDS = -2577.94343787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16674548 eV
energy without entropy = -445.14433278 energy(sigma->0) = -445.15927458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.3192613E-03 (-0.7438890E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1905266 magnetization
Broyden mixing:
rms(total) = 0.79622E-02 rms(broyden)= 0.77793E-02
rms(prec ) = 0.94011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
3.1482 2.4832 1.1108 1.1108 0.8767 0.8767 1.1869 1.1869 1.0999 1.0999
0.7436 0.7436 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.63147909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97581188
PAW double counting = 34894.97997566 -34225.41719287
entropy T*S EENTRO = -0.01829667
eigenvalues EBANDS = -2577.87860018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16642622 eV
energy without entropy = -445.14812955 energy(sigma->0) = -445.16032733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1187581E-02 (-0.6563710E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1863701 magnetization
Broyden mixing:
rms(total) = 0.38186E-02 rms(broyden)= 0.36756E-02
rms(prec ) = 0.45373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
3.2282 2.3647 2.3647 0.9648 0.9648 0.9105 0.9105 1.1515 1.1515 0.9958
0.9958 0.8215 0.6116 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.74281676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98765202
PAW double counting = 34900.28429447 -34230.72302513
entropy T*S EENTRO = -0.01633846
eigenvalues EBANDS = -2577.78073500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16761380 eV
energy without entropy = -445.15127534 energy(sigma->0) = -445.16216765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1326403E-02 (-0.1590925E-04)
number of electron 325.9999859 magnetization
augmentation part 9.1859103 magnetization
Broyden mixing:
rms(total) = 0.47608E-02 rms(broyden)= 0.47430E-02
rms(prec ) = 0.54652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
3.9991 2.7205 2.4870 1.0991 1.0991 0.9453 0.9453 1.0123 1.0123 0.9669
0.9669 0.8478 0.8478 0.6735 0.4848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.67402775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98868908
PAW double counting = 34900.98359586 -34231.42385162
entropy T*S EENTRO = -0.01575409
eigenvalues EBANDS = -2577.85094674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16894020 eV
energy without entropy = -445.15318612 energy(sigma->0) = -445.16368884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9875528E-03 (-0.2488273E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1906078 magnetization
Broyden mixing:
rms(total) = 0.90060E-02 rms(broyden)= 0.89515E-02
rms(prec ) = 0.10435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
5.1857 2.7577 2.4293 1.5536 1.1769 1.1769 0.9387 0.9387 0.9025 0.9025
1.0571 1.0571 1.0055 0.7201 0.7201 0.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.52316159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98100365
PAW double counting = 34895.04113568 -34225.47897085
entropy T*S EENTRO = -0.01877033
eigenvalues EBANDS = -2577.99451938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16992776 eV
energy without entropy = -445.15115743 energy(sigma->0) = -445.16367098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2422902E-03 (-0.9317447E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1892974 magnetization
Broyden mixing:
rms(total) = 0.44033E-02 rms(broyden)= 0.43958E-02
rms(prec ) = 0.50608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
6.0126 2.7448 2.3491 2.1634 0.9478 0.9478 0.8963 0.8963 1.1340 1.1340
1.0738 1.0738 1.0341 0.7897 0.7897 0.6778 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.36977681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98151835
PAW double counting = 34895.18711463 -34225.62442984
entropy T*S EENTRO = -0.01757783
eigenvalues EBANDS = -2578.15037360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17017005 eV
energy without entropy = -445.15259222 energy(sigma->0) = -445.16431077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.9272167E-04 (-0.4189069E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1877858 magnetization
Broyden mixing:
rms(total) = 0.95321E-03 rms(broyden)= 0.87790E-03
rms(prec ) = 0.97929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
6.2466 2.9045 2.3574 1.9742 1.1840 1.1840 0.9537 0.9537 0.8925 0.8925
1.1483 1.1483 1.0678 0.8218 0.8218 0.4850 0.7218 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.28299533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98290904
PAW double counting = 34896.67164950 -34227.10975234
entropy T*S EENTRO = -0.01668445
eigenvalues EBANDS = -2578.23874424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17026277 eV
energy without entropy = -445.15357832 energy(sigma->0) = -445.16470129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4677795E-04 (-0.1159979E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1877354 magnetization
Broyden mixing:
rms(total) = 0.92428E-03 rms(broyden)= 0.92347E-03
rms(prec ) = 0.10854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
6.7775 2.9504 2.4868 2.4868 1.3819 1.3819 0.9599 0.9599 0.8983 0.8983
1.0815 1.0815 0.9310 0.9310 0.9979 0.8237 0.8237 0.6954 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.20796406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98100766
PAW double counting = 34896.90509032 -34227.34266701
entropy T*S EENTRO = -0.01679192
eigenvalues EBANDS = -2578.31233960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17030955 eV
energy without entropy = -445.15351763 energy(sigma->0) = -445.16471224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4364683E-04 (-0.8360888E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1873005 magnetization
Broyden mixing:
rms(total) = 0.63757E-03 rms(broyden)= 0.62432E-03
rms(prec ) = 0.71104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
7.1862 3.1544 2.5433 2.2787 1.5298 1.2224 1.2224 0.9536 0.9536 0.8929
0.8929 1.0565 1.0565 1.0127 0.8922 0.8922 0.4850 0.8120 0.8120 0.6870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.10984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98037752
PAW double counting = 34897.54101757 -34227.97787790
entropy T*S EENTRO = -0.01644290
eigenvalues EBANDS = -2578.41094037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17035319 eV
energy without entropy = -445.15391029 energy(sigma->0) = -445.16487223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1297244E-04 (-0.3420566E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1871885 magnetization
Broyden mixing:
rms(total) = 0.61050E-03 rms(broyden)= 0.61014E-03
rms(prec ) = 0.68345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
7.3383 3.2683 2.6700 2.2713 1.3615 1.3615 0.9653 0.9653 1.3140 1.3140
0.8986 0.8986 1.0772 1.0772 0.8570 0.8570 0.4850 0.8364 0.8364 0.8239
0.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.07853195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98034294
PAW double counting = 34897.79311544 -34228.23033285
entropy T*S EENTRO = -0.01646018
eigenvalues EBANDS = -2578.44185461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17036617 eV
energy without entropy = -445.15390599 energy(sigma->0) = -445.16487944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1074568E-04 (-0.2314349E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1871262 magnetization
Broyden mixing:
rms(total) = 0.71520E-03 rms(broyden)= 0.71500E-03
rms(prec ) = 0.80837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
7.4454 3.3462 2.4323 2.3920 1.7317 1.7317 1.2570 1.2570 0.9595 0.9595
0.8970 0.8970 1.0552 1.0552 0.4850 1.0070 1.0070 0.8420 0.8420 0.8027
0.8027 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.04654530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98036419
PAW double counting = 34897.80063479 -34228.23818481
entropy T*S EENTRO = -0.01642447
eigenvalues EBANDS = -2578.47357636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17037691 eV
energy without entropy = -445.15395244 energy(sigma->0) = -445.16490209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8372990E-05 (-0.1085834E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1871262 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23402.94148085
-Hartree energ DENC = -38112.01218222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97973061
PAW double counting = 34897.30432130 -34227.74164910
entropy T*S EENTRO = -0.01655899
eigenvalues EBANDS = -2578.50740195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17038529 eV
energy without entropy = -445.15382630 energy(sigma->0) = -445.16486562
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -89.6335 7 -89.2752 8 -89.7405 9 -89.2825 10 -89.7336
11 -91.4347 12 -89.3531 13 -89.3966 14 -89.3716 15 -89.4656
16 -89.5688 17 -89.6220 18 -89.3845 19 -89.7279 20 -89.4147
21 -89.7402 22 -89.3781 23 -89.4428 24 -89.3810 25 -89.3832
26 -89.8553 27 -89.6305 28 -89.2399 29 -89.7465 30 -89.2812
31 -89.7352 32 -89.3630 33 -89.3975 34 -89.3630 35 -89.4460
36 -89.5220 37 -89.8198 38 -89.4398 39 -89.7278 40 -89.4432
41 -89.7396 42 -91.2765 43 -76.9499 44 -76.4878 45 -76.5543
46 -76.5524 47 -76.4032 48 -76.4337 49 -76.5527 50 -76.5567
51 -76.4634 52 -76.4616 53 -76.5459 54 -76.5511 55 -76.4809
56 -76.8084 57 -76.5532 58 -76.5492 59 -39.6957 60 -39.8631
61 -39.8922 62 -39.6312 63 -40.4843 64 -39.8894 65 -39.8684
66 -40.5275 67 -39.6166 68 -39.8737 69 -39.8893 70 -39.7166
71 -39.8915 72 -39.8606 73 -38.9580 74 -70.8222 75 -81.4863
76 -81.2302 77 -81.2456 78 -81.9475 79 -78.7847 80 -81.1921
E-fermi : -0.2115 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4858 -0.00000
201 3.5372 -0.00000
202 3.5799 -0.00000
203 3.6269 -0.00000
204 3.6355 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.2152 2.00000
2 -25.8731 2.00000
3 -25.3761 2.00000
4 -25.2952 2.00000
5 -24.6913 2.00000
6 -23.1015 2.00000
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9 -21.1192 2.00000
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11 -21.0997 2.00000
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13 -21.0667 2.00000
14 -20.8514 2.00000
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16 -20.6806 2.00000
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19 -20.4013 2.00000
20 -20.3972 2.00000
21 -20.3025 2.00000
22 -20.2537 2.00000
23 -16.6598 2.00000
24 -11.4221 2.00000
25 -11.4008 2.00000
26 -11.0504 2.00000
27 -10.9018 2.00000
28 -10.8156 2.00000
29 -10.5630 2.00000
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31 -10.4335 2.00000
32 -10.3932 2.00000
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34 -10.2673 2.00000
35 -10.1916 2.00000
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80 -6.0052 2.00000
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100 -4.8988 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.3763 2.00000
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5 -24.6912 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29510.12226-35035.82424 28928.57783 138.10093 -34.35193 -10.01097
Hartree 33946.22844-28749.52291 32915.20414 62.55652 -8.05136 17.28340
E(xc) -1328.72165 -1329.78947 -1327.48839 0.30108 -0.10314 -0.07626
Local -67721.92836 59519.52490-66063.91299 -194.67725 30.29006 -19.36808
n-local 899.78863 905.83483 907.73169 1.04491 -1.95604 -0.44539
augment -23.77593 -19.66074 -24.45134 -0.81514 1.22585 2.28768
Kinetic 4573.58514 4548.33386 4497.57544 -7.00608 13.43163 8.98190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1448085 -16.5471153 -22.2069580 -0.4950316 0.4850709 -1.3477288
in kB -0.1103089 -12.6048841 -16.9163100 -0.3770939 0.3695062 -1.0266421
external PRESSURE = -9.8771677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.830E+00 -.470E+01 0.585E-04 -.187E-04 0.896E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.818E+00 0.466E+01 0.748E-04 0.124E-03 -.774E-04
0.107E+02 -.546E+02 -.393E+01 -.106E+02 0.478E+02 0.310E+01 -.210E+00 0.726E+01 0.984E+00 0.144E-03 -.469E-03 -.176E-03
0.594E+02 -.498E+03 -.914E+02 -.680E+02 0.508E+03 0.101E+03 0.913E+01 -.868E+01 -.109E+02 0.961E-03 0.295E-03 -.118E-02
-.221E+03 -.783E+03 -.900E+02 0.267E+03 0.800E+03 0.828E+02 -.450E+02 -.165E+02 0.705E+01 -.151E-02 -.811E-03 -.112E-02
0.530E+02 -.786E+03 0.359E+03 -.547E+02 0.802E+03 -.405E+03 0.181E+01 -.159E+02 0.468E+02 0.125E-02 -.339E-03 0.149E-02
0.575E+02 -.796E+03 -.336E+03 -.712E+02 0.814E+03 0.381E+03 0.136E+02 -.172E+02 -.447E+02 -.635E-03 -.638E-03 -.152E-02
0.184E+03 -.758E+03 -.218E+01 -.223E+03 0.771E+03 0.162E+02 0.385E+02 -.128E+02 -.140E+02 0.132E-02 -.430E-03 0.523E-03
0.411E+02 -.848E+03 -.641E+02 -.426E+02 0.897E+03 0.706E+02 0.144E+01 -.492E+02 -.641E+01 0.479E-03 -.244E-02 -.741E-03
-.214E+03 -.843E+03 0.287E+03 0.230E+03 0.856E+03 -.306E+03 -.166E+02 -.133E+02 0.202E+02 -.255E-02 -.194E-02 0.342E-02
-----------------------------------------------------------------------------------------------
-.744E+02 0.340E+02 0.322E+02 0.000E+00 0.114E-12 0.114E-12 0.744E+02 -.340E+02 -.322E+02 0.206E-02 0.165E-01 0.631E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50559 7.78923 0.68197 0.000596 0.003794 0.034804
6.50945 9.75602 4.81553 0.009999 -0.007175 -0.045611
0.75764 7.78275 2.08625 0.002101 0.008681 -0.030153
0.75754 9.71084 3.44304 0.006499 0.008578 0.045875
6.56926 13.71288 4.73392 -0.023689 -0.087031 -0.053994
0.78948 13.61291 3.32562 0.021270 0.035856 0.054504
6.49664 11.62106 0.71847 0.060104 0.005675 0.024388
6.47772 5.81650 4.79058 -0.001543 0.010647 -0.021997
0.76154 11.61272 2.07827 0.020949 0.008257 -0.027537
0.72901 5.79741 3.40245 0.000523 0.009749 0.022312
2.47481 16.63419 5.66237 -0.090464 0.237700 -0.355438
6.50880 7.79872 6.12260 -0.001684 0.003700 0.036701
6.50844 9.73156 10.17717 -0.002411 -0.018627 -0.059682
0.75941 7.81998 7.52139 0.003791 0.006028 -0.042396
0.76589 9.80284 8.81097 0.004952 0.036798 0.052399
6.51371 13.60576 10.28254 0.024195 0.028765 -0.087439
0.76800 13.73069 8.93416 0.034722 -0.425893 0.246722
6.51997 11.75355 6.08660 0.006970 -0.017073 0.111340
6.47808 5.79715 10.21424 -0.003657 0.010420 -0.022341
0.76482 11.79154 7.49218 -0.002581 0.108529 -0.007197
0.73156 5.82358 8.83229 0.000585 0.002486 0.031719
2.67454 7.78886 0.68323 0.002415 0.007959 0.034684
2.67861 9.74877 4.80704 -0.011142 0.054660 -0.039707
4.59051 7.79286 2.08646 0.000572 -0.009686 -0.034892
4.59817 9.71679 3.44854 -0.005977 0.008083 0.045762
2.71003 13.67213 4.68889 0.006812 -0.266741 -0.168401
4.64996 13.66703 3.36436 0.007610 -0.026439 -0.001391
2.69973 11.62063 0.73573 -0.029883 -0.030724 0.058615
2.64493 5.80993 4.78880 0.001177 0.014854 -0.028408
4.60768 11.64563 2.12621 -0.003846 -0.015610 -0.093171
4.56174 5.80598 3.40304 0.002206 0.008798 0.024722
2.67209 7.79255 6.12101 0.003739 0.029120 0.035555
2.68428 9.73427 10.18377 0.000440 -0.002486 -0.055266
4.58994 7.80746 7.51374 0.002451 0.003427 -0.036934
4.59559 9.78484 8.80277 -0.004900 -0.011746 0.079547
2.67864 13.59476 10.30457 -0.037458 -0.025452 -0.022846
4.58440 13.66386 8.93683 -0.037531 0.093512 -0.016600
2.68587 11.74189 6.09938 -0.018876 0.082589 0.081754
2.64676 5.79702 10.21607 0.002758 0.007819 -0.024538
4.60604 11.76861 7.49345 -0.018219 -0.025015 -0.104504
4.56189 5.81530 8.83103 -0.001462 0.008033 0.027508
4.63050 16.69967 8.04273 -0.074175 -0.236939 -0.142501
2.71816 15.06271 5.61397 -0.005995 -0.724929 0.151236
0.85795 14.93928 2.28420 -0.002838 0.009987 0.035515
2.56217 4.50712 5.85987 0.000849 -0.004651 0.003938
0.64396 4.48658 2.34086 0.001075 -0.012836 -0.001684
2.78802 14.92088 0.50319 0.025222 0.012512 -0.012168
1.00142 15.24921 8.35757 0.306225 0.378365 -0.274137
2.56093 4.48999 0.44473 0.000471 -0.011089 0.002087
0.64670 4.53833 7.74048 0.000234 -0.012922 -0.001525
6.58090 15.02119 5.77073 -0.007329 0.003509 0.042901
4.70516 14.96825 2.29643 0.032234 0.022451 0.035830
6.39209 4.51569 5.86392 -0.000432 -0.013910 0.001990
4.47850 4.49616 2.34009 -0.000105 -0.011568 -0.002565
6.60606 14.93783 0.47585 0.030247 0.048238 -0.023967
4.54897 15.09493 8.05598 -0.019078 -0.239575 0.029725
6.39338 4.49060 0.44339 0.001868 -0.010308 0.000681
4.47699 4.52616 7.74389 0.001696 -0.013232 -0.002832
0.09639 15.03326 1.62663 -0.018584 -0.029352 -0.000225
7.15218 4.43519 6.51662 0.004855 0.007164 0.003934
1.40264 4.39966 1.68890 0.003233 0.006765 -0.004213
2.01662 15.03363 1.14478 0.002563 0.004956 0.011659
0.46959 15.80044 7.75743 -0.245574 -0.213392 0.153704
7.15167 4.40315 1.09596 0.002738 0.005922 0.002306
1.40895 4.44779 7.09162 0.004287 0.005516 -0.005307
7.25050 15.72856 5.69083 -0.140602 -0.014031 -0.153615
3.93963 15.04758 1.63827 -0.034448 -0.031835 0.021707
3.32123 4.42398 6.51304 0.006774 0.010066 0.003554
5.23671 4.40774 1.68771 0.003104 0.008775 -0.003322
5.84873 15.03979 1.13213 -0.083720 0.022095 0.067899
3.31977 4.40467 1.09678 0.002306 0.006309 0.004188
5.23822 4.44157 7.09278 0.004818 0.003943 -0.004703
3.34705 19.01155 7.06904 -0.109284 0.512445 0.153963
3.57477 17.36980 6.78987 0.497999 0.554289 -0.805813
6.11605 17.19186 7.80065 0.170442 0.153990 -0.140566
2.40876 17.14983 4.15845 0.058342 0.279921 0.202215
4.18672 17.24716 9.46295 -0.198447 0.212974 -0.049432
0.97840 16.92302 6.19890 -0.095600 0.107870 0.070163
3.31581 19.97257 7.19890 -0.050948 -0.171382 0.024671
4.45906 17.91810 5.52710 -0.006535 -0.500932 0.936236
-----------------------------------------------------------------------------------
total drift: 0.045278 0.012612 0.051210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1703852854 eV
energy without entropy= -445.1538262956 energy(sigma->0) = -445.16486562
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.930 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.722 0.933 0.062 1.718
5 0.704 0.923 0.158 1.785
6 0.707 0.930 0.151 1.788
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.724 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.956 0.493 2.076
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.716
14 0.725 0.925 0.057 1.706
15 0.723 0.919 0.060 1.702
16 0.710 0.931 0.151 1.791
17 0.704 0.923 0.170 1.798
18 0.724 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.915 0.055 1.694
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.706 0.915 0.156 1.776
27 0.708 0.926 0.151 1.785
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.940 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.930 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.932 0.151 1.792
37 0.706 0.911 0.152 1.769
38 0.723 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.723 0.922 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.625 0.957 0.495 2.078
43 1.237 2.985 0.006 4.227
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.241 2.958 0.009 4.208
49 1.247 2.931 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.000 0.143
74 1.010 2.020 0.012 3.042
75 1.474 3.754 0.006 5.234
76 1.476 3.748 0.006 5.229
77 1.476 3.748 0.006 5.229
78 1.472 3.758 0.005 5.235
79 1.471 3.744 0.007 5.223
80 1.500 3.598 0.005 5.102
--------------------------------------------------
tot 61.81 110.43 5.02 177.26
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 792.166
User time (sec): 790.438
System time (sec): 1.728
Elapsed time (sec): 792.304
Maximum memory used (kb): 1579208.
Average memory used (kb): N/A
Minor page faults: 173773
Major page faults: 0
Voluntary context switches: 8520