iterations/neb0_image03_iter21_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 12:47:51
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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.336 0.659 0.528- 76 1.60 78 1.64 43 1.65 74 1.66
12 0.849 0.308 0.564- 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 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.098 0.542 0.823- 48 1.62 16 2.36 36 2.38 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.435- 43 1.65 6 2.37 27 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.357 0.594 0.520- 26 1.65 11 1.65
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.598 0.754- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.525- 66 0.98 5 1.65
52 0.614 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.037 0.625 0.729- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.727 0.642- 74 1.07
74 0.456 0.684 0.640- 73 1.07 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.61
76 0.363 0.679 0.389- 11 1.60
77 0.556 0.681 0.878- 42 1.60
78 0.128 0.668 0.554- 11 1.64
79 0.437 0.788 0.657-
80 0.571 0.763 0.525-
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)
0.848358750 0.307101280 0.062905440
0.848770500 0.385124760 0.444641790
0.098274930 0.307004180 0.193062300
0.098500180 0.383146910 0.317853650
0.856190580 0.541543510 0.436587900
0.103353300 0.537288520 0.307045920
0.848319910 0.458307610 0.065654470
0.844825020 0.229281110 0.442171060
0.099178020 0.458282260 0.192815920
0.094722080 0.228568200 0.313943370
0.335935490 0.658597740 0.527707930
0.848647020 0.307664280 0.564410870
0.849099090 0.383658500 0.939026230
0.098554540 0.308115350 0.693926820
0.099446740 0.386177750 0.812338970
0.848421360 0.536863720 0.950107850
0.098425290 0.541816530 0.822830110
0.850093070 0.464000870 0.561790390
0.844859950 0.228500870 0.942716290
0.099182720 0.464436750 0.692192560
0.094898900 0.229426370 0.814845490
0.348260850 0.307084510 0.062979290
0.349018050 0.384740020 0.444093970
0.598348790 0.307123350 0.192969370
0.599210980 0.383266030 0.317766280
0.353752080 0.540205830 0.434624840
0.605981170 0.538466580 0.308658200
0.350741540 0.458249910 0.066680110
0.344798740 0.229056050 0.442046310
0.600459480 0.459010790 0.195112830
0.594833550 0.228669420 0.313895210
0.348293160 0.307400410 0.564354090
0.349524980 0.383699930 0.939433310
0.598469460 0.307847950 0.693539680
0.599281820 0.385781320 0.812205370
0.349797390 0.536655400 0.951173250
0.597787400 0.540429610 0.822230540
0.349934640 0.463295710 0.562639720
0.344790170 0.228490680 0.942824300
0.600183740 0.464195230 0.692317670
0.594778320 0.229254930 0.814862890
0.599809960 0.660037170 0.741806770
0.357453020 0.593979250 0.519886800
0.111892810 0.589480350 0.211393110
0.333833480 0.177817360 0.541192840
0.083584590 0.176913800 0.215938330
0.361743820 0.588770800 0.046444550
0.123699480 0.598184640 0.754185650
0.333688080 0.176953250 0.041137800
0.083884760 0.178602650 0.714539020
0.852433730 0.594433450 0.525210880
0.614330250 0.589692140 0.210450860
0.833725380 0.178113270 0.541509490
0.583881440 0.177031360 0.215840470
0.862175170 0.589377870 0.044379690
0.593337600 0.595203240 0.742402200
0.833838950 0.176982880 0.041087510
0.583734830 0.178375170 0.714718250
0.012247950 0.593572440 0.151287750
0.932998650 0.174749450 0.601648270
0.182649270 0.173335100 0.155861540
0.262055320 0.593581890 0.106278230
0.036954650 0.624513850 0.729239070
0.932817170 0.173441620 0.101275690
0.183320960 0.175021430 0.654621290
0.944554940 0.621293270 0.523152440
0.513556830 0.593864550 0.151080010
0.432974060 0.174429900 0.601397710
0.682859060 0.173450190 0.155676080
0.762693960 0.593664770 0.104691010
0.432757030 0.173401870 0.101227900
0.683121350 0.174936040 0.654692930
0.452331510 0.726542410 0.641741450
0.456315970 0.684143840 0.640448610
0.802986600 0.674520900 0.721439840
0.363119470 0.678949200 0.389396290
0.556012110 0.680553440 0.877807510
0.128234150 0.668217230 0.554147330
0.437287790 0.787969110 0.656846830
0.570842790 0.762502420 0.525186730
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)
0.84835875 0.30710128 0.06290544
0.84877050 0.38512476 0.44464179
0.09827493 0.30700418 0.19306230
0.09850018 0.38314691 0.31785365
0.85619058 0.54154351 0.43658790
0.10335330 0.53728852 0.30704592
0.84831991 0.45830761 0.06565447
0.84482502 0.22928111 0.44217106
0.09917802 0.45828226 0.19281592
0.09472208 0.22856820 0.31394337
0.33593549 0.65859774 0.52770793
0.84864702 0.30766428 0.56441087
0.84909909 0.38365850 0.93902623
0.09855454 0.30811535 0.69392682
0.09944674 0.38617775 0.81233897
0.84842136 0.53686372 0.95010785
0.09842529 0.54181653 0.82283011
0.85009307 0.46400087 0.56179039
0.84485995 0.22850087 0.94271629
0.09918272 0.46443675 0.69219256
0.09489890 0.22942637 0.81484549
0.34826085 0.30708451 0.06297929
0.34901805 0.38474002 0.44409397
0.59834879 0.30712335 0.19296937
0.59921098 0.38326603 0.31776628
0.35375208 0.54020583 0.43462484
0.60598117 0.53846658 0.30865820
0.35074154 0.45824991 0.06668011
0.34479874 0.22905605 0.44204631
0.60045948 0.45901079 0.19511283
0.59483355 0.22866942 0.31389521
0.34829316 0.30740041 0.56435409
0.34952498 0.38369993 0.93943331
0.59846946 0.30784795 0.69353968
0.59928182 0.38578132 0.81220537
0.34979739 0.53665540 0.95117325
0.59778740 0.54042961 0.82223054
0.34993464 0.46329571 0.56263972
0.34479017 0.22849068 0.94282430
0.60018374 0.46419523 0.69231767
0.59477832 0.22925493 0.81486289
0.59980996 0.66003717 0.74180677
0.35745302 0.59397925 0.51988680
0.11189281 0.58948035 0.21139311
0.33383348 0.17781736 0.54119284
0.08358459 0.17691380 0.21593833
0.36174382 0.58877080 0.04644455
0.12369948 0.59818464 0.75418565
0.33368808 0.17695325 0.04113780
0.08388476 0.17860265 0.71453902
0.85243373 0.59443345 0.52521088
0.61433025 0.58969214 0.21045086
0.83372538 0.17811327 0.54150949
0.58388144 0.17703136 0.21584047
0.86217517 0.58937787 0.04437969
0.59333760 0.59520324 0.74240220
0.83383895 0.17698288 0.04108751
0.58373483 0.17837517 0.71471825
0.01224795 0.59357244 0.15128775
0.93299865 0.17474945 0.60164827
0.18264927 0.17333510 0.15586154
0.26205532 0.59358189 0.10627823
0.03695465 0.62451385 0.72923907
0.93281717 0.17344162 0.10127569
0.18332096 0.17502143 0.65462129
0.94455494 0.62129327 0.52315244
0.51355683 0.59386455 0.15108001
0.43297406 0.17442990 0.60139771
0.68285906 0.17345019 0.15567608
0.76269396 0.59366477 0.10469101
0.43275703 0.17340187 0.10122790
0.68312135 0.17493604 0.65469293
0.45233151 0.72654241 0.64174145
0.45631597 0.68414384 0.64044861
0.80298660 0.67452090 0.72143984
0.36311947 0.67894920 0.38939629
0.55601211 0.68055344 0.87780751
0.12823415 0.66821723 0.55414733
0.43728779 0.78796911 0.65684683
0.57084279 0.76250242 0.52518673
position of ions in cartesian coordinates (Angst):
6.50105794 7.77770844 0.68172261
6.50421322 9.75374670 4.81869869
0.75309062 7.77524926 2.09226634
0.75481673 9.70365527 3.44466265
6.56107403 13.71523924 4.73141659
0.79200667 13.60747652 3.32753647
6.50076030 11.60719019 0.71151456
6.47397861 5.80681925 4.79192274
0.76001109 11.60654817 2.08959626
0.72586477 5.78876395 3.40228593
2.57430725 16.67977808 5.71890804
6.50326698 7.79196709 6.11666735
6.50673124 9.71661190 10.17647140
0.75523330 7.80339098 7.52026537
0.76207031 9.78041493 8.80352863
6.50153772 13.59671795 10.29656580
0.75424284 13.72215380 8.91722384
6.51434820 11.75137883 6.08826852
6.47424628 5.78705873 10.21646154
0.76004710 11.76241802 7.50147074
0.72721976 5.81049813 8.83069243
2.66875772 7.77728372 0.68252294
2.67456022 9.74400269 4.81276182
4.58520661 7.77826739 2.09125923
4.59181366 9.70667213 3.44371580
2.71083756 13.68136089 4.71014239
4.64369430 13.63731230 3.34500916
2.68776750 11.60572887 0.72262969
2.64222722 5.80111933 4.79057079
4.60138104 11.62499907 2.11448847
4.55826898 5.79132746 3.40176400
2.66900531 7.78528426 6.11605201
2.67844487 9.71766117 10.18088303
4.58613132 7.79661875 7.51606983
4.59235651 9.77037487 8.80208077
2.68053238 13.59144199 10.30811182
4.58090462 13.68702839 8.91072614
2.68158414 11.73351981 6.09747293
2.64216155 5.78680066 10.21763207
4.59926802 11.75630123 7.50282659
4.55784574 5.80615621 8.83088100
4.59640370 16.71623337 8.03915284
2.73919824 15.04323728 5.63414842
0.85744579 14.92929724 2.29092210
2.55819934 4.50343802 5.86504752
0.64051707 4.48055428 2.34017983
2.77207907 14.91132703 0.50333166
0.94792149 15.14974383 8.17330598
2.55708513 4.48155340 0.44582103
0.64281730 4.52332643 7.74364514
6.53228492 15.05474044 5.69184686
4.70767414 14.93466108 2.28071069
6.38892096 4.51093230 5.86847914
4.47434186 4.48353163 2.33911929
6.60693455 14.92670181 0.48095424
4.54680536 15.07423630 8.04560567
6.38979126 4.48230382 0.44527603
4.47321838 4.51756523 7.74558750
0.09385727 15.03293433 1.63954468
7.14966195 4.42573952 6.52021873
1.39965962 4.38991941 1.68911203
2.00815612 15.03317366 1.15176481
0.28318718 15.81656267 7.90295340
7.14827126 4.39261716 1.09755098
1.40480685 4.43262774 7.09430112
7.23821896 15.73499761 5.66953901
3.93543734 15.04033237 1.63729335
3.31792352 4.41764653 6.51750335
5.23281726 4.39283420 1.68710215
5.84460008 15.03527270 1.13456370
3.31626040 4.39161044 1.09703307
5.23482722 4.43046514 7.09507750
3.46626159 18.40055838 6.95471895
3.49679491 17.32676372 6.94070810
6.15336661 17.08305122 7.81843112
2.78262081 17.19520323 4.21998884
4.26077640 17.23583253 9.51302822
0.98267111 16.92340321 6.00543869
3.35098006 19.95626327 7.11841988
4.37442538 19.31128879 5.69158514
--------------------------------------------------------------------------------------------------------
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 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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 2366
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 : 1696
total energy-change (2. order) : 0.2097994E+04 (-0.1160036E+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 = 22434.21009270
-Hartree energ DENC = -36616.41497075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72556504
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00705427
eigenvalues EBANDS = -529.62108751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.99400664 eV
energy without entropy = 2097.98695237 energy(sigma->0) = 2097.99165522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235580E+04 (-0.2145657E+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 = 22434.21009270
-Hartree energ DENC = -36616.41497075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72556504
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01867542
eigenvalues EBANDS = -2765.17552061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.58615615 eV
energy without entropy = -137.56748073 energy(sigma->0) = -137.57993101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3271007E+03 (-0.3228448E+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 = 22434.21009270
-Hartree energ DENC = -36616.41497075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72556504
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03275714
eigenvalues EBANDS = -3092.26213693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.68685418 eV
energy without entropy = -464.65409705 energy(sigma->0) = -464.67593514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1280154E+02 (-0.1275052E+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 = 22434.21009270
-Hartree energ DENC = -36616.41497075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72556504
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03120859
eigenvalues EBANDS = -3105.06522989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.48839861 eV
energy without entropy = -477.45719002 energy(sigma->0) = -477.47799574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4739639E+00 (-0.4737307E+00)
number of electron 325.9999994 magnetization
augmentation part 12.3265828 magnetization
Broyden mixing:
rms(total) = 0.43255E+01 rms(broyden)= 0.43224E+01
rms(prec ) = 0.45251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -36616.41497075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72556504
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128228
eigenvalues EBANDS = -3105.53912009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96236249 eV
energy without entropy = -477.93108021 energy(sigma->0) = -477.95193507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2695149E+02 (-0.1472864E+02)
number of electron 325.9999977 magnetization
augmentation part 7.8882623 magnetization
Broyden mixing:
rms(total) = 0.41196E+01 rms(broyden)= 0.41175E+01
rms(prec ) = 0.45191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37005.89972374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79774869
PAW double counting = 19960.26397314 -19291.74869421
entropy T*S EENTRO = 0.02189020
eigenvalues EBANDS = -2709.53803512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.01087414 eV
energy without entropy = -451.03276434 energy(sigma->0) = -451.01817087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3500156E+01 (-0.1397963E+02)
number of electron 326.0000012 magnetization
augmentation part 9.6152669 magnetization
Broyden mixing:
rms(total) = 0.21881E+01 rms(broyden)= 0.21852E+01
rms(prec ) = 0.23241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
1.1613 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37041.97215009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31927350
PAW double counting = 23538.82400981 -22868.36038514
entropy T*S EENTRO = -0.02185174
eigenvalues EBANDS = -2677.39189348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.51103023 eV
energy without entropy = -454.48917849 energy(sigma->0) = -454.50374632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6528612E+01 (-0.9691975E+00)
number of electron 326.0000012 magnetization
augmentation part 9.6672678 magnetization
Broyden mixing:
rms(total) = 0.13635E+01 rms(broyden)= 0.13634E+01
rms(prec ) = 0.14970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
0.4044 0.9514 1.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37091.90076981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17534116
PAW double counting = 29072.08964841 -28402.57271707
entropy T*S EENTRO = -0.01206805
eigenvalues EBANDS = -2624.85382005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.98241851 eV
energy without entropy = -447.97035046 energy(sigma->0) = -447.97839582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1733152E+01 (-0.1790287E+01)
number of electron 325.9999977 magnetization
augmentation part 8.8371198 magnetization
Broyden mixing:
rms(total) = 0.11940E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.12491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.9707 0.9683 0.3887 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37118.29778389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48984825
PAW double counting = 34839.17198096 -34170.92307507
entropy T*S EENTRO = 0.02741629
eigenvalues EBANDS = -2601.80961948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24926603 eV
energy without entropy = -446.27668232 energy(sigma->0) = -446.25840480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7154366E+00 (-0.4461655E+00)
number of electron 325.9999986 magnetization
augmentation part 8.8221948 magnetization
Broyden mixing:
rms(total) = 0.10978E+01 rms(broyden)= 0.10971E+01
rms(prec ) = 0.11538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
1.9264 0.9658 0.4022 0.4555 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37120.24135030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53751323
PAW double counting = 34974.62533527 -34306.11952519
entropy T*S EENTRO = 0.01293141
eigenvalues EBANDS = -2599.44070078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53382946 eV
energy without entropy = -445.54676087 energy(sigma->0) = -445.53813993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5931590E+00 (-0.4765688E-01)
number of electron 325.9999977 magnetization
augmentation part 8.8536250 magnetization
Broyden mixing:
rms(total) = 0.98130E+00 rms(broyden)= 0.98071E+00
rms(prec ) = 0.10404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
1.6840 0.9892 0.9892 0.9240 0.4092 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37119.66066803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40415809
PAW double counting = 34698.78473520 -34030.01841931
entropy T*S EENTRO = 0.00338465
eigenvalues EBANDS = -2599.54582800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94067048 eV
energy without entropy = -444.94405514 energy(sigma->0) = -444.94179870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1473135E+00 (-0.1037503E+01)
number of electron 326.0000013 magnetization
augmentation part 9.6246037 magnetization
Broyden mixing:
rms(total) = 0.95692E+00 rms(broyden)= 0.94509E+00
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
2.1756 1.0137 1.0137 0.7619 0.7619 0.3984 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37122.72526709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.63181854
PAW double counting = 33683.92710701 -33014.47558103
entropy T*S EENTRO = -0.00884989
eigenvalues EBANDS = -2596.23455147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79335703 eV
energy without entropy = -444.78450714 energy(sigma->0) = -444.79040706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6132497E+00 (-0.7336610E-01)
number of electron 325.9999985 magnetization
augmentation part 8.9220449 magnetization
Broyden mixing:
rms(total) = 0.64238E+00 rms(broyden)= 0.63045E+00
rms(prec ) = 0.68576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
2.3183 1.1696 1.1696 0.8100 0.5652 0.5652 0.3974 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37122.60735569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10123063
PAW double counting = 34773.56753506 -34104.26749503
entropy T*S EENTRO = 0.02032979
eigenvalues EBANDS = -2597.08631902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18010737 eV
energy without entropy = -444.20043716 energy(sigma->0) = -444.18688396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1900212E+00 (-0.3052585E+00)
number of electron 326.0000004 magnetization
augmentation part 9.3874621 magnetization
Broyden mixing:
rms(total) = 0.52867E+00 rms(broyden)= 0.52228E+00
rms(prec ) = 0.58218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
2.3506 1.4591 1.0486 1.0486 0.7079 0.7079 0.4474 0.3767 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37126.22589608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06173891
PAW double counting = 34614.45191837 -33944.97478497
entropy T*S EENTRO = -0.06571650
eigenvalues EBANDS = -2593.32931284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99008620 eV
energy without entropy = -443.92436970 energy(sigma->0) = -443.96818070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4365041E-01 (-0.1204942E+00)
number of electron 325.9999990 magnetization
augmentation part 9.0841083 magnetization
Broyden mixing:
rms(total) = 0.21220E+00 rms(broyden)= 0.20466E+00
rms(prec ) = 0.22476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
2.3438 1.5276 1.5276 0.9119 0.9119 0.7224 0.7224 0.4147 0.3617 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37123.95246470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18678060
PAW double counting = 34754.23694810 -34084.76239976
entropy T*S EENTRO = -0.01780002
eigenvalues EBANDS = -2595.72946692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94643579 eV
energy without entropy = -443.92863577 energy(sigma->0) = -443.94050245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1018644E-01 (-0.2862878E-02)
number of electron 325.9999996 magnetization
augmentation part 9.2327637 magnetization
Broyden mixing:
rms(total) = 0.15178E+00 rms(broyden)= 0.15017E+00
rms(prec ) = 0.16618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.1505 1.9612 1.9612 0.9726 0.9726 0.9194 0.6861 0.6861 0.4135 0.3565
0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37125.36686522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15447820
PAW double counting = 34753.63963964 -34084.13518875
entropy T*S EENTRO = -0.06303796
eigenvalues EBANDS = -2594.27761506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.95662224 eV
energy without entropy = -443.89358427 energy(sigma->0) = -443.93560958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1417217E-02 (-0.1125826E-02)
number of electron 325.9999993 magnetization
augmentation part 9.1743302 magnetization
Broyden mixing:
rms(total) = 0.34542E-01 rms(broyden)= 0.33353E-01
rms(prec ) = 0.35877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
2.3874 2.3874 1.7158 0.9587 0.9587 0.9820 0.6924 0.6924 0.7228 0.4118
0.3559 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37126.03569149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24064766
PAW double counting = 34816.06204189 -34146.54789477
entropy T*S EENTRO = -0.04750790
eigenvalues EBANDS = -2593.72160175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.95803945 eV
energy without entropy = -443.91053155 energy(sigma->0) = -443.94220348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6355852E-02 (-0.5028587E-03)
number of electron 325.9999992 magnetization
augmentation part 9.1389504 magnetization
Broyden mixing:
rms(total) = 0.66674E-01 rms(broyden)= 0.66042E-01
rms(prec ) = 0.72990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.3968 2.3968 1.7883 0.9778 0.9778 0.6876 0.6876 0.9457 0.8222 0.8222
0.4134 0.3569 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37126.43925624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29125226
PAW double counting = 34853.44280598 -34183.93792685
entropy T*S EENTRO = -0.03533319
eigenvalues EBANDS = -2593.37790417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96439530 eV
energy without entropy = -443.92906212 energy(sigma->0) = -443.95261758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1463322E-02 (-0.1539890E-03)
number of electron 325.9999993 magnetization
augmentation part 9.1654334 magnetization
Broyden mixing:
rms(total) = 0.94497E-02 rms(broyden)= 0.84579E-02
rms(prec ) = 0.10302E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.6635 2.2927 2.2927 1.0775 1.0775 0.6854 0.6854 0.9555 0.9555 0.8362
0.8362 0.4129 0.3567 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37126.83039638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29942331
PAW double counting = 34848.84259954 -34179.33851276
entropy T*S EENTRO = -0.04484837
eigenvalues EBANDS = -2592.98316424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96293198 eV
energy without entropy = -443.91808361 energy(sigma->0) = -443.94798253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4308543E-02 (-0.8209689E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1543624 magnetization
Broyden mixing:
rms(total) = 0.28791E-01 rms(broyden)= 0.28743E-01
rms(prec ) = 0.31808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
3.1469 2.5170 2.2329 1.2412 1.2412 0.6874 0.6874 0.9558 0.9558 0.8774
0.8183 0.8183 0.4130 0.3567 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.23996049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32555133
PAW double counting = 34864.95827375 -34195.46379434
entropy T*S EENTRO = -0.04066637
eigenvalues EBANDS = -2592.59861131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96724053 eV
energy without entropy = -443.92657415 energy(sigma->0) = -443.95368507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2235912E-02 (-0.6120399E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1852320 magnetization
Broyden mixing:
rms(total) = 0.40957E-01 rms(broyden)= 0.40433E-01
rms(prec ) = 0.45250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
3.2290 2.0538 2.0538 1.8080 1.2268 1.2268 0.6877 0.6877 1.0490 0.9334
0.9334 0.7188 0.7188 0.4130 0.3567 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.73839052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32371850
PAW double counting = 34856.56579020 -34187.07268215
entropy T*S EENTRO = -0.05089451
eigenvalues EBANDS = -2592.08898486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96947644 eV
energy without entropy = -443.91858193 energy(sigma->0) = -443.95251160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1930707E-03 (-0.2534378E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1708079 magnetization
Broyden mixing:
rms(total) = 0.78022E-02 rms(broyden)= 0.74906E-02
rms(prec ) = 0.85591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
3.2997 2.5354 2.5354 1.3151 1.3151 1.2118 1.2118 0.6876 0.6876 0.9343
0.9343 0.9424 0.7116 0.7116 0.4130 0.3567 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.71733775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32977542
PAW double counting = 34859.07040738 -34189.57991423
entropy T*S EENTRO = -0.04599800
eigenvalues EBANDS = -2592.11818310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96928337 eV
energy without entropy = -443.92328536 energy(sigma->0) = -443.95395070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1807733E-02 (-0.2068378E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1674603 magnetization
Broyden mixing:
rms(total) = 0.21778E-02 rms(broyden)= 0.18570E-02
rms(prec ) = 0.22128E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
4.2282 2.6917 2.0764 1.8413 1.8413 1.1841 1.1565 1.1565 0.6877 0.6877
0.9622 0.9622 0.8641 0.7130 0.7130 0.4130 0.3567 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.85551922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33351670
PAW double counting = 34861.75835345 -34192.27154033
entropy T*S EENTRO = -0.04490204
eigenvalues EBANDS = -2591.98296657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97109110 eV
energy without entropy = -443.92618906 energy(sigma->0) = -443.95612375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.7724442E-03 (-0.9203855E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1688572 magnetization
Broyden mixing:
rms(total) = 0.33885E-02 rms(broyden)= 0.33868E-02
rms(prec ) = 0.37998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
4.7574 3.0253 2.1797 2.1797 1.4517 1.4517 1.0721 1.0721 0.6878 0.6878
0.9218 0.9218 0.9450 0.8633 0.7219 0.7219 0.4130 0.2762 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.93382662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33251935
PAW double counting = 34862.44435538 -34192.95549199
entropy T*S EENTRO = -0.04535131
eigenvalues EBANDS = -2591.90603526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97186354 eV
energy without entropy = -443.92651223 energy(sigma->0) = -443.95674644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2023833E-03 (-0.2343004E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1681067 magnetization
Broyden mixing:
rms(total) = 0.17742E-02 rms(broyden)= 0.17653E-02
rms(prec ) = 0.19564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
5.5876 2.6540 2.3852 2.3852 1.3314 1.3314 1.1913 1.1913 0.6877 0.6877
1.0382 1.0382 0.9519 0.9519 0.8534 0.7110 0.7110 0.4130 0.2762 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.91693874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33150570
PAW double counting = 34861.85180144 -34192.36246206
entropy T*S EENTRO = -0.04507761
eigenvalues EBANDS = -2591.92286156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97206593 eV
energy without entropy = -443.92698832 energy(sigma->0) = -443.95704006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7936368E-04 (-0.1167518E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1663770 magnetization
Broyden mixing:
rms(total) = 0.24226E-02 rms(broyden)= 0.23851E-02
rms(prec ) = 0.26555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
6.1775 3.3492 2.4254 2.4254 1.4942 1.4942 1.2598 1.2598 1.0779 1.0779
0.6877 0.6877 0.9462 0.9462 0.8859 0.8859 0.7220 0.7220 0.4130 0.2762
0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.89522170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33148692
PAW double counting = 34862.35871240 -34192.86992782
entropy T*S EENTRO = -0.04447561
eigenvalues EBANDS = -2591.94468640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97214529 eV
energy without entropy = -443.92766968 energy(sigma->0) = -443.95732009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.8920392E-04 (-0.9191853E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1661484 magnetization
Broyden mixing:
rms(total) = 0.30690E-02 rms(broyden)= 0.30648E-02
rms(prec ) = 0.34088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
6.8234 3.2113 2.4682 2.1950 2.1950 1.2955 1.2955 1.1031 1.1031 0.6877
0.6877 1.0316 1.0316 0.9538 0.9538 0.8833 0.8699 0.7168 0.7168 0.4130
0.2762 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.86255037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32937862
PAW double counting = 34861.57570819 -34192.08606933
entropy T*S EENTRO = -0.04437216
eigenvalues EBANDS = -2591.97629635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97223450 eV
energy without entropy = -443.92786233 energy(sigma->0) = -443.95744377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4099002E-05 (-0.1691180E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1661484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22434.21009270
-Hartree energ DENC = -37127.88344950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32975045
PAW double counting = 34861.50743878 -34192.01763892
entropy T*S EENTRO = -0.04472952
eigenvalues EBANDS = -2591.95557678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97223859 eV
energy without entropy = -443.92750907 energy(sigma->0) = -443.95732875
--------------------------------------------------------------------------------------------------------
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 -89.9467 7 -89.6773 8 -90.1395 9 -89.6821 10 -90.1319
11 -90.4160 12 -89.7697 13 -89.8044 14 -89.7766 15 -89.8471
16 -89.9357 17 -89.9389 18 -89.7713 19 -90.1272 20 -89.7718
21 -90.1360 22 -89.7911 23 -89.8368 24 -89.7917 25 -89.7904
26 -90.0322 27 -89.9311 28 -89.6482 29 -90.1418 30 -89.6668
31 -90.1327 32 -89.7740 33 -89.8043 34 -89.7767 35 -89.8469
36 -89.8902 37 -90.0407 38 -89.7982 39 -90.1265 40 -89.8103
41 -90.1384 42 -90.3129 43 -76.5022 44 -76.7511 45 -76.9187
46 -76.9221 47 -76.6578 48 -76.5416 49 -76.9206 50 -76.9202
51 -76.4647 52 -76.7059 53 -76.9151 54 -76.9197 55 -76.7210
56 -76.5339 57 -76.9211 58 -76.9172 59 -39.9636 60 -40.2233
61 -40.2553 62 -39.8747 63 -40.3743 64 -40.2511 65 -40.2275
66 -40.2754 67 -39.8716 68 -40.2309 69 -40.2510 70 -39.9006
71 -40.2535 72 -40.2231 73 -37.6538 74 -67.9649 75 -80.6755
76 -80.4533 77 -80.3735 78 -80.9080 79 -78.6722 80 -78.4121
E-fermi : -0.8274 XC(G=0): -5.5501 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.1976 -0.00000
201 3.2208 -0.00000
202 3.2279 -0.00000
203 3.2496 -0.00000
204 3.2595 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.9682 2.00000
3 -24.5079 2.00000
4 -24.3989 2.00000
5 -22.1202 2.00000
6 -21.5035 2.00000
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22 -20.4576 2.00000
23 -16.0740 2.00000
24 -11.7813 2.00000
25 -11.7761 2.00000
26 -11.1534 2.00000
27 -11.1406 2.00000
28 -10.9258 2.00000
29 -10.8906 2.00000
30 -10.7752 2.00000
31 -10.7685 2.00000
32 -10.6852 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 -24.5082 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 28366.03638-33800.52641 27868.63462 104.18083 -79.28030 -80.39639
Hartree 32797.76686-27512.11033 31842.54427 83.97037 -84.27586 -58.95244
E(xc) -1327.79950 -1329.28697 -1327.34615 0.16468 -0.07670 -0.12510
Local -65416.95048 57039.68972-63937.36791 -203.32052 171.06436 125.29470
n-local 892.75902 908.51398 910.34312 -3.23504 3.12697 1.78686
augment -24.47094 -18.65926 -26.17084 1.96456 -1.98303 3.78772
Kinetic 4562.57872 4550.89230 4505.40732 16.96434 -10.66329 7.94273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5232747 -16.9303220 -19.3989189 0.6892237 -2.0878495 -0.6619381
in kB -4.2073942 -12.8967946 -14.7772660 0.5250211 -1.5904344 -0.5042361
external PRESSURE = -10.6271516 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
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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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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-.416E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.867E+00 -.469E+01 0.748E-04 -.657E-03 -.316E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.840E+00 0.465E+01 0.801E-04 -.421E-03 0.665E-04
0.145E+02 -.131E+03 -.178E+02 -.147E+02 0.137E+03 0.180E+02 0.122E+00 -.579E+01 -.155E-01 0.733E-03 0.406E-02 -.947E-03
0.242E+02 -.469E+03 -.344E+02 -.259E+02 0.469E+03 0.364E+02 0.165E+01 0.642E-01 -.188E+01 0.122E-02 0.140E-01 -.187E-02
-.207E+03 -.752E+03 -.643E+02 0.249E+03 0.765E+03 0.576E+02 -.417E+02 -.132E+02 0.666E+01 -.132E-02 0.119E-01 -.344E-02
-.169E+02 -.754E+03 0.342E+03 0.237E+02 0.771E+03 -.386E+03 -.682E+01 -.169E+02 0.446E+02 0.278E-02 0.117E-01 0.484E-02
0.465E+02 -.782E+03 -.333E+03 -.572E+02 0.799E+03 0.377E+03 0.108E+02 -.166E+02 -.433E+02 -.786E-03 0.113E-01 -.401E-02
0.193E+03 -.740E+03 0.436E+02 -.231E+03 0.751E+03 -.353E+02 0.383E+02 -.111E+02 -.855E+01 0.627E-03 0.112E-01 0.187E-02
0.112E+03 -.827E+03 -.160E+03 -.116E+03 0.838E+03 0.164E+03 0.356E+01 -.113E+02 -.482E+01 0.919E-02 -.294E-02 -.114E-01
-.173E+03 -.755E+03 0.247E+03 0.178E+03 0.756E+03 -.254E+03 -.540E+01 -.408E+00 0.695E+01 -.955E-02 0.101E-01 0.153E-01
-----------------------------------------------------------------------------------------------
-.731E+02 0.108E+02 0.129E+02 0.142E-12 0.136E-11 0.000E+00 0.731E+02 -.109E+02 -.129E+02 0.427E-02 0.107E+00 0.823E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50106 7.77771 0.68172 -0.004262 0.001733 0.018441
6.50421 9.75375 4.81870 -0.010244 0.005934 -0.017544
0.75309 7.77525 2.09227 -0.001928 0.000235 -0.021444
0.75482 9.70366 3.44466 -0.002035 -0.008914 0.013696
6.56107 13.71524 4.73142 -0.044527 -0.121128 -0.078151
0.79201 13.60748 3.32754 0.034481 0.042498 0.094962
6.50076 11.60719 0.71151 0.032252 -0.011286 -0.006365
6.47398 5.80682 4.79192 0.003519 0.000852 -0.010394
0.76001 11.60655 2.08960 0.018288 0.002567 -0.005682
0.72586 5.78876 3.40229 0.001706 -0.003612 0.009324
2.57431 16.67978 5.71891 -0.344677 -0.492258 -0.216690
6.50327 7.79197 6.11667 0.001908 -0.002260 0.020147
6.50673 9.71661 10.17647 0.000098 -0.019612 -0.014101
0.75523 7.80339 7.52027 0.001524 -0.014130 -0.027688
0.76207 9.78041 8.80353 -0.001845 -0.004320 0.036244
6.50154 13.59672 10.29657 0.090445 0.084519 -0.133464
0.75424 13.72215 8.91722 0.019428 -0.652487 0.296753
6.51435 11.75138 6.08827 0.002316 0.008392 0.008990
6.47425 5.78706 10.21646 0.003012 -0.001694 -0.007539
0.76005 11.76242 7.50147 -0.000990 0.191230 0.095513
0.72722 5.81050 8.83069 0.001977 -0.015066 0.010605
2.66876 7.77728 0.68252 0.005062 -0.000846 0.015851
2.67456 9.74400 4.81276 0.003552 0.040056 -0.010877
4.58521 7.77827 2.09126 0.000349 -0.000366 -0.019994
4.59181 9.70667 3.44372 -0.001236 -0.032081 0.019080
2.71084 13.68136 4.71014 0.064143 0.066613 0.011278
4.64369 13.63731 3.34501 -0.035189 0.029673 0.076679
2.68777 11.60573 0.72263 -0.015941 -0.003045 -0.013331
2.64223 5.80112 4.79057 0.003163 -0.002093 -0.010689
4.60138 11.62500 2.11449 -0.001129 -0.027065 -0.042587
4.55827 5.79133 3.40176 0.004354 -0.001372 0.009957
2.66901 7.78528 6.11605 0.005146 0.004759 0.019125
2.67844 9.71766 10.18088 -0.002320 -0.007400 -0.007043
4.58613 7.79662 7.51607 0.001362 0.000674 -0.021896
4.59236 9.77037 8.80208 -0.001920 0.012576 0.019054
2.68053 13.59144 10.30811 -0.117656 0.026059 -0.075949
4.58090 13.68703 8.91073 -0.040759 -0.137003 0.071545
2.68158 11.73352 6.09747 -0.025517 0.115077 -0.008454
2.64216 5.78680 10.21763 0.004226 -0.003334 -0.008716
4.59927 11.75630 7.50283 -0.006178 0.034395 0.015348
4.55785 5.80616 8.83088 0.003342 -0.005030 0.010240
4.59640 16.71623 8.03915 -0.003209 -0.241932 0.185257
2.73920 15.04324 5.63415 -0.046948 -0.069164 0.029038
0.85745 14.92930 2.29092 0.013925 0.023146 0.017343
2.55820 4.50344 5.86505 0.001523 -0.004038 0.002432
0.64052 4.48055 2.34018 0.001936 -0.005257 -0.000816
2.77208 14.91133 0.50333 0.057748 0.005922 -0.001889
0.94792 15.14974 8.17331 0.010430 0.641028 -0.364158
2.55709 4.48155 0.44582 0.001329 -0.006999 -0.000052
0.64282 4.52333 7.74365 0.001326 -0.009889 -0.003041
6.53228 15.05474 5.69185 -0.028598 0.006662 0.052883
4.70767 14.93466 2.28071 0.032001 0.006015 0.031001
6.38892 4.51093 5.86848 0.001350 -0.005790 0.001778
4.47434 4.48353 2.33912 0.001615 -0.004909 0.000509
6.60693 14.92670 0.48095 0.002708 0.002495 -0.004033
4.54681 15.07424 8.04561 0.053524 0.008215 -0.006862
6.38979 4.48230 0.44528 0.001943 -0.004826 -0.001216
4.47322 4.51757 7.74559 0.002150 -0.006893 -0.001920
0.09386 15.03293 1.63954 -0.031467 -0.011124 -0.020903
7.14966 4.42574 6.52022 0.001841 0.000167 -0.001049
1.39966 4.38992 1.68911 0.000612 0.000047 -0.000589
2.00816 15.03317 1.15176 -0.014103 -0.004369 0.010443
0.28319 15.81656 7.90295 -0.015267 -0.210635 0.176714
7.14827 4.39262 1.09755 0.000595 -0.000146 -0.002170
1.40481 4.43263 7.09430 0.001348 -0.002906 -0.001240
7.23822 15.73500 5.66954 0.000424 0.074464 -0.070267
3.93544 15.04033 1.63729 -0.034234 -0.003339 0.012267
3.31792 4.41765 6.51750 0.003281 0.000926 -0.001329
5.23282 4.39283 1.68710 0.000359 0.002033 0.001997
5.84460 15.03527 1.13456 -0.048988 0.046821 0.051691
3.31626 4.39161 1.09703 0.000281 0.001611 -0.000782
5.23483 4.43047 7.09508 0.001578 -0.002791 -0.000327
3.46626 18.40056 6.95472 -0.070973 -0.318556 0.116559
3.49679 17.32676 6.94071 -0.022585 0.013441 0.158335
6.15337 17.08305 7.81843 -0.185081 0.014548 -0.004047
2.78262 17.19520 4.21999 0.004220 0.122572 0.226270
4.26078 17.23583 9.51303 0.144822 -0.000544 0.030770
0.98267 16.92340 6.00544 0.178043 0.027893 -0.249927
3.35098 19.95626 7.11842 0.416726 -0.153082 -0.572758
4.37443 19.31129 5.69159 -0.083487 0.967741 0.089859
-----------------------------------------------------------------------------------
total drift: 0.003227 0.013628 0.016904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9722385944 eV
energy without entropy= -443.9275090727 energy(sigma->0) = -443.95732875
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.924 0.167 1.795
6 0.710 0.925 0.152 1.788
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.628 0.946 0.472 2.046
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.712 0.923 0.152 1.787
17 0.705 0.922 0.178 1.805
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.703 0.913 0.168 1.785
27 0.711 0.921 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.787
37 0.703 0.917 0.173 1.794
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.953 0.483 2.064
43 1.235 2.971 0.005 4.212
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.240 2.961 0.009 4.210
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.976 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.004 0.000 0.138
74 0.964 2.269 0.008 3.241
75 1.472 3.751 0.005 5.228
76 1.475 3.747 0.006 5.228
77 1.474 3.750 0.006 5.230
78 1.471 3.753 0.005 5.229
79 1.498 3.569 0.002 5.069
80 1.499 3.562 0.001 5.063
--------------------------------------------------
tot 61.81 110.39 5.02 177.22
total amount of memory used by VASP MPI-rank0 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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): 798.371
User time (sec): 796.676
System time (sec): 1.696
Elapsed time (sec): 798.445
Maximum memory used (kb): 1585448.
Average memory used (kb): N/A
Minor page faults: 176756
Major page faults: 0
Voluntary context switches: 8423