./iterations/neb0_image01_iter49_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 19:11:02
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 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 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 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847875770 0.306672600 0.063444630
0.848066580 0.385059130 0.444794290
0.097723300 0.306703840 0.193204910
0.097978340 0.382972100 0.318079300
0.853454120 0.540666200 0.434934260
0.103159520 0.537177810 0.308811610
0.849572540 0.458138980 0.064752910
0.844295770 0.228861900 0.441978760
0.099105800 0.458240810 0.193151760
0.094333030 0.228209830 0.314220510
0.345666690 0.657111490 0.521089950
0.847779920 0.307324530 0.564257730
0.849077750 0.383073790 0.939013680
0.097925540 0.307423150 0.693086610
0.098959390 0.385345600 0.812077550
0.849876550 0.536905880 0.948701760
0.098701920 0.540679630 0.822454150
0.849748100 0.463898570 0.563190470
0.844248860 0.228115270 0.942724010
0.098675520 0.464129090 0.693223300
0.094272940 0.228872350 0.814971740
0.347685160 0.306623080 0.063495320
0.348289600 0.384966650 0.444535970
0.597756640 0.306574550 0.193010360
0.598395850 0.382829960 0.317755450
0.355489010 0.538866030 0.432828740
0.605454950 0.536890280 0.307184500
0.348656370 0.457878790 0.065636340
0.344455400 0.228792510 0.441942600
0.599819780 0.457982600 0.192287420
0.594385190 0.228110080 0.314043670
0.348004080 0.307270020 0.564206720
0.348483490 0.383030930 0.939260530
0.597886430 0.307419250 0.693302550
0.598739800 0.385213760 0.812620310
0.347286500 0.536517940 0.950176310
0.596840910 0.538755040 0.824829110
0.349027050 0.463430830 0.563931030
0.344116830 0.228065220 0.942813750
0.599515510 0.463569990 0.692619370
0.594189060 0.228868270 0.815090380
0.603912780 0.657867250 0.741119120
0.362948630 0.593089220 0.518097830
0.111416420 0.589566110 0.213019190
0.333502750 0.177649060 0.541566490
0.083298830 0.176554150 0.216018070
0.360955820 0.588599840 0.046114770
0.112461210 0.596256310 0.742380530
0.333249800 0.176436860 0.041078260
0.083489970 0.177860970 0.714959380
0.842898070 0.595713970 0.517537910
0.613584560 0.588881650 0.210672050
0.833428110 0.177775740 0.541755040
0.583446760 0.176421530 0.215933490
0.861829250 0.589244650 0.044343880
0.591887050 0.593792630 0.742868340
0.833479700 0.176509210 0.041045900
0.583426010 0.177880270 0.715032280
0.011650780 0.593033910 0.152708700
0.932726140 0.174517830 0.601926840
0.182295840 0.173103140 0.155831980
0.261362250 0.593167390 0.106103190
0.015036730 0.621459530 0.740539370
0.932397800 0.173167980 0.101349130
0.182832770 0.174536770 0.654862800
0.939766610 0.620883410 0.518035320
0.512404310 0.592850920 0.151585950
0.432723810 0.174379270 0.601777950
0.682385230 0.173027140 0.155681760
0.761889700 0.593246340 0.104724720
0.432268630 0.173030120 0.101266730
0.682779140 0.174606190 0.654919320
0.457921260 0.724943080 0.640198290
0.468375200 0.683897270 0.634304790
0.807243470 0.672201840 0.721510220
0.390683740 0.680264960 0.387975710
0.562248230 0.681110940 0.874783490
0.140489660 0.670563930 0.536576870
0.423473810 0.793500110 0.666226240
0.578896310 0.795604500 0.564085120
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)
0.84787577 0.30667260 0.06344463
0.84806658 0.38505913 0.44479429
0.09772330 0.30670384 0.19320491
0.09797834 0.38297210 0.31807930
0.85345412 0.54066620 0.43493426
0.10315952 0.53717781 0.30881161
0.84957254 0.45813898 0.06475291
0.84429577 0.22886190 0.44197876
0.09910580 0.45824081 0.19315176
0.09433303 0.22820983 0.31422051
0.34566669 0.65711149 0.52108995
0.84777992 0.30732453 0.56425773
0.84907775 0.38307379 0.93901368
0.09792554 0.30742315 0.69308661
0.09895939 0.38534560 0.81207755
0.84987655 0.53690588 0.94870176
0.09870192 0.54067963 0.82245415
0.84974810 0.46389857 0.56319047
0.84424886 0.22811527 0.94272401
0.09867552 0.46412909 0.69322330
0.09427294 0.22887235 0.81497174
0.34768516 0.30662308 0.06349532
0.34828960 0.38496665 0.44453597
0.59775664 0.30657455 0.19301036
0.59839585 0.38282996 0.31775545
0.35548901 0.53886603 0.43282874
0.60545495 0.53689028 0.30718450
0.34865637 0.45787879 0.06563634
0.34445540 0.22879251 0.44194260
0.59981978 0.45798260 0.19228742
0.59438519 0.22811008 0.31404367
0.34800408 0.30727002 0.56420672
0.34848349 0.38303093 0.93926053
0.59788643 0.30741925 0.69330255
0.59873980 0.38521376 0.81262031
0.34728650 0.53651794 0.95017631
0.59684091 0.53875504 0.82482911
0.34902705 0.46343083 0.56393103
0.34411683 0.22806522 0.94281375
0.59951551 0.46356999 0.69261937
0.59418906 0.22886827 0.81509038
0.60391278 0.65786725 0.74111912
0.36294863 0.59308922 0.51809783
0.11141642 0.58956611 0.21301919
0.33350275 0.17764906 0.54156649
0.08329883 0.17655415 0.21601807
0.36095582 0.58859984 0.04611477
0.11246121 0.59625631 0.74238053
0.33324980 0.17643686 0.04107826
0.08348997 0.17786097 0.71495938
0.84289807 0.59571397 0.51753791
0.61358456 0.58888165 0.21067205
0.83342811 0.17777574 0.54175504
0.58344676 0.17642153 0.21593349
0.86182925 0.58924465 0.04434388
0.59188705 0.59379263 0.74286834
0.83347970 0.17650921 0.04104590
0.58342601 0.17788027 0.71503228
0.01165078 0.59303391 0.15270870
0.93272614 0.17451783 0.60192684
0.18229584 0.17310314 0.15583198
0.26136225 0.59316739 0.10610319
0.01503673 0.62145953 0.74053937
0.93239780 0.17316798 0.10134913
0.18283277 0.17453677 0.65486280
0.93976661 0.62088341 0.51803532
0.51240431 0.59285092 0.15158595
0.43272381 0.17437927 0.60177795
0.68238523 0.17302714 0.15568176
0.76188970 0.59324634 0.10472472
0.43226863 0.17303012 0.10126673
0.68277914 0.17460619 0.65491932
0.45792126 0.72494308 0.64019829
0.46837520 0.68389727 0.63430479
0.80724347 0.67220184 0.72151022
0.39068374 0.68026496 0.38797571
0.56224823 0.68111094 0.87478349
0.14048966 0.67056393 0.53657687
0.42347381 0.79350011 0.66622624
0.57889631 0.79560450 0.56408512
position of ions in cartesian coordinates (Angst):
6.49735681 7.76685160 0.68756595
6.49881901 9.75208454 4.82035137
0.74886342 7.76764279 2.09381184
0.75081782 9.69922800 3.44710807
6.54010427 13.69302031 4.71349566
0.79052172 13.60467265 3.34667171
6.51035933 11.60291944 0.70174412
6.46992292 5.79620225 4.78983874
0.75945766 11.60549840 2.09323584
0.72288344 5.77968780 3.40528936
2.64887841 16.64213702 5.64718727
6.49662230 7.78336251 6.11500773
6.50656771 9.70180342 10.17633539
0.75041321 7.78586018 7.51115980
0.75833570 9.75933973 8.80069555
6.51268899 13.59778570 10.28132764
0.75636268 13.69336045 8.91314946
6.51170467 11.74878796 6.10344155
6.46956344 5.77729295 10.21654520
0.75616038 11.75462616 7.51264114
0.72242297 5.79646691 8.83206064
2.66434615 7.76559745 0.68811529
2.66897803 9.74974237 4.81755189
4.58066891 7.76436837 2.09170345
4.58556724 9.69562813 3.44359843
2.72414783 13.64742885 4.69067759
4.63966183 13.59739061 3.32903829
2.67178863 11.59632981 0.71131808
2.63959618 5.79444487 4.78944686
4.59647896 11.59895892 2.08386877
4.55483315 5.77716151 3.40337290
2.66679007 7.78198198 6.11445492
2.67046383 9.70071794 10.17901057
4.58166350 7.78576141 7.51349999
4.58820296 9.75600073 8.80657758
2.66129118 13.58796065 10.29730772
4.57365158 13.64461789 8.93888752
2.67462919 11.73694189 6.11146719
2.63700168 5.77602537 10.21751774
4.59414730 11.74046628 7.50609619
4.55333019 5.79636358 8.83334637
4.62784402 16.66127755 8.03170059
2.78131165 15.02069620 5.61476089
0.85379517 14.93146922 2.30854435
2.55566492 4.49917562 5.86909686
0.63832726 4.47144571 2.34104399
2.76604054 14.90699727 0.49975775
0.86180150 15.10090656 8.04537082
2.55372654 4.46847520 0.44517578
0.63979199 4.50454250 7.74820069
6.45921220 15.08717115 5.60869289
4.70195984 14.91413444 2.28310778
6.38664295 4.50238395 5.87114022
4.47101087 4.46808695 2.34012737
6.60428373 14.92332785 0.48056616
4.53568965 15.03851091 8.05065735
6.38703829 4.47030755 0.44482509
4.47085186 4.50503129 7.74899073
0.08928109 15.01929541 1.65494389
7.14757368 4.41987347 6.52323767
1.39695125 4.38404474 1.68879168
2.00284506 15.02267595 1.14986786
0.11522797 15.73920835 8.02541769
7.14505758 4.38568690 1.09834687
1.40106580 4.42035314 7.09691843
7.20152551 15.72461742 5.61408345
3.92660547 15.01466097 1.64277635
3.31600583 4.41636427 6.52162411
5.22918626 4.38211995 1.68716371
5.83843696 15.02467546 1.13492902
3.31251774 4.38219543 1.09745388
5.23220483 4.42211129 7.09753095
3.50909641 18.36005343 6.93799532
3.58920600 17.32051904 6.87412593
6.18598743 17.02431824 7.81919385
2.99384857 17.22852643 4.20459364
4.30856441 17.24995189 9.48025612
1.07658631 16.98283620 5.81502305
3.24512215 20.09634249 7.22006698
4.43614031 20.14963869 6.11313711
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2353
Maximum index for augmentation-charges 4214 (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) : 0.2088263E+04 (-0.1160625E+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 = 21724.25453810
-Hartree energ DENC = -35908.18300016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68278092
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365219
eigenvalues EBANDS = -537.58208859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.26323534 eV
energy without entropy = 2088.25958315 energy(sigma->0) = 2088.26201794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229523E+04 (-0.2142065E+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 = 21724.25453810
-Hartree energ DENC = -35908.18300016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68278092
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656524
eigenvalues EBANDS = -2767.10797618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25973919 eV
energy without entropy = -141.26630443 energy(sigma->0) = -141.26192761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206574E+03 (-0.3170332E+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 = 21724.25453810
-Hartree energ DENC = -35908.18300016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68278092
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00342577
eigenvalues EBANDS = -3087.75539171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.91714574 eV
energy without entropy = -461.91371997 energy(sigma->0) = -461.91600381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1346282E+02 (-0.1323793E+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 = 21724.25453810
-Hartree energ DENC = -35908.18300016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68278092
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00725242
eigenvalues EBANDS = -3101.21438471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37996538 eV
energy without entropy = -475.37271296 energy(sigma->0) = -475.37754791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4807388E+00 (-0.4804706E+00)
number of electron 325.9999941 magnetization
augmentation part 12.3693444 magnetization
Broyden mixing:
rms(total) = 0.43485E+01 rms(broyden)= 0.43454E+01
rms(prec ) = 0.45570E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -35908.18300016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68278092
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01064066
eigenvalues EBANDS = -3101.69173530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.86070421 eV
energy without entropy = -475.85006356 energy(sigma->0) = -475.85715733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1738726E+02 (-0.2385784E+02)
number of electron 325.9999904 magnetization
augmentation part 7.8928318 magnetization
Broyden mixing:
rms(total) = 0.41093E+01 rms(broyden)= 0.41073E+01
rms(prec ) = 0.45022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36291.99243648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12746022
PAW double counting = 19960.82949602 -19292.50721597
entropy T*S EENTRO = 0.04677472
eigenvalues EBANDS = -2721.11393987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.47344906 eV
energy without entropy = -458.52022378 energy(sigma->0) = -458.48904063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7002253E+01 (-0.4161645E+01)
number of electron 325.9999975 magnetization
augmentation part 9.5901983 magnetization
Broyden mixing:
rms(total) = 0.21815E+01 rms(broyden)= 0.21790E+01
rms(prec ) = 0.23209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
1.1608 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36333.61807573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51015812
PAW double counting = 23608.67672929 -22938.29486813
entropy T*S EENTRO = -0.02296898
eigenvalues EBANDS = -2672.85858331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.47119643 eV
energy without entropy = -451.44822745 energy(sigma->0) = -451.46354010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6121926E+01 (-0.9941758E+00)
number of electron 325.9999933 magnetization
augmentation part 9.0633537 magnetization
Broyden mixing:
rms(total) = 0.11465E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.11655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
1.3415 0.8910 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36375.36803168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31940893
PAW double counting = 29095.64126044 -28426.18662339
entropy T*S EENTRO = -0.03324492
eigenvalues EBANDS = -2628.85845221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34927051 eV
energy without entropy = -445.31602559 energy(sigma->0) = -445.33818887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6316204E+00 (-0.4949730E+00)
number of electron 325.9999944 magnetization
augmentation part 9.2091052 magnetization
Broyden mixing:
rms(total) = 0.62167E+00 rms(broyden)= 0.62016E+00
rms(prec ) = 0.64302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
1.7771 0.3595 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36400.87048091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99484589
PAW double counting = 32023.01367528 -31353.68363581
entropy T*S EENTRO = -0.03013604
eigenvalues EBANDS = -2605.27833082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71765010 eV
energy without entropy = -444.68751406 energy(sigma->0) = -444.70760476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2555130E+00 (-0.8397733E-01)
number of electron 325.9999934 magnetization
augmentation part 9.0829956 magnetization
Broyden mixing:
rms(total) = 0.38928E+00 rms(broyden)= 0.38755E+00
rms(prec ) = 0.40236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.3156 1.1606 1.0716 0.3556 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36422.52825628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.46102823
PAW double counting = 34035.81084276 -33366.58043213
entropy T*S EENTRO = -0.02448111
eigenvalues EBANDS = -2585.73725090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46213712 eV
energy without entropy = -444.43765601 energy(sigma->0) = -444.45397675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1582094E-01 (-0.8939963E-01)
number of electron 325.9999947 magnetization
augmentation part 9.2760725 magnetization
Broyden mixing:
rms(total) = 0.31998E+00 rms(broyden)= 0.31629E+00
rms(prec ) = 0.35757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.2811 0.9995 0.9995 0.3538 0.6529 0.6529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36439.84515733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00609293
PAW double counting = 35121.42235396 -34451.99526804
entropy T*S EENTRO = -0.05913773
eigenvalues EBANDS = -2570.11161228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44631618 eV
energy without entropy = -444.38717845 energy(sigma->0) = -444.42660360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1881909E-01 (-0.4371361E-01)
number of electron 325.9999933 magnetization
augmentation part 9.0256228 magnetization
Broyden mixing:
rms(total) = 0.27707E+00 rms(broyden)= 0.27272E+00
rms(prec ) = 0.29391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
2.3058 1.7392 0.8297 0.8297 0.6494 0.3465 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36436.75163339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09732046
PAW double counting = 35133.70917720 -34464.31059521
entropy T*S EENTRO = -0.01834677
eigenvalues EBANDS = -2573.28983169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42749709 eV
energy without entropy = -444.40915032 energy(sigma->0) = -444.42138150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2853516E-01 (-0.2916071E-01)
number of electron 325.9999939 magnetization
augmentation part 9.1427903 magnetization
Broyden mixing:
rms(total) = 0.35279E-01 rms(broyden)= 0.31931E-01
rms(prec ) = 0.38200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.2279 2.2279 0.9153 0.9153 0.9277 0.6287 0.3433 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36437.44964837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09655381
PAW double counting = 35008.80984459 -34339.25191731
entropy T*S EENTRO = -0.01811861
eigenvalues EBANDS = -2572.72208833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39896193 eV
energy without entropy = -444.38084332 energy(sigma->0) = -444.39292239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1105304E-01 (-0.1673349E-02)
number of electron 325.9999940 magnetization
augmentation part 9.1665051 magnetization
Broyden mixing:
rms(total) = 0.44602E-01 rms(broyden)= 0.44384E-01
rms(prec ) = 0.50598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.4575 2.0422 1.1780 0.9521 0.9521 0.7588 0.6567 0.3449 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36437.58747270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12838635
PAW double counting = 34932.73113528 -34263.12869222
entropy T*S EENTRO = -0.01884917
eigenvalues EBANDS = -2572.67093482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41001497 eV
energy without entropy = -444.39116580 energy(sigma->0) = -444.40373191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1367077E-02 (-0.3896525E-03)
number of electron 325.9999940 magnetization
augmentation part 9.1594882 magnetization
Broyden mixing:
rms(total) = 0.38436E-01 rms(broyden)= 0.38434E-01
rms(prec ) = 0.43567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.7261 2.4323 1.6609 0.9330 0.9330 1.0109 0.6582 0.6582 0.3448 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36438.89770230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22703535
PAW double counting = 34938.73137088 -34269.14498742
entropy T*S EENTRO = -0.01872591
eigenvalues EBANDS = -2571.44478495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41138204 eV
energy without entropy = -444.39265613 energy(sigma->0) = -444.40514007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2678499E-02 (-0.2417027E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1303776 magnetization
Broyden mixing:
rms(total) = 0.29167E-01 rms(broyden)= 0.28464E-01
rms(prec ) = 0.31249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.8972 2.4502 1.6550 0.9399 0.9399 0.9896 0.7708 0.7708 0.6333 0.3446
0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36439.38776885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28516589
PAW double counting = 34922.84551189 -34253.26476779
entropy T*S EENTRO = -0.02235778
eigenvalues EBANDS = -2571.00625621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41406054 eV
energy without entropy = -444.39170276 energy(sigma->0) = -444.40660795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1586592E-02 (-0.9234701E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1346527 magnetization
Broyden mixing:
rms(total) = 0.17869E-01 rms(broyden)= 0.17861E-01
rms(prec ) = 0.19698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
3.0662 2.4525 1.7575 0.9161 0.9161 0.9225 0.9225 0.9327 0.6513 0.6513
0.3447 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36439.61158483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28541767
PAW double counting = 34910.40364990 -34240.81837044
entropy T*S EENTRO = -0.02163352
eigenvalues EBANDS = -2570.78953822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41564714 eV
energy without entropy = -444.39401361 energy(sigma->0) = -444.40843596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1731804E-02 (-0.5444764E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1409969 magnetization
Broyden mixing:
rms(total) = 0.45282E-02 rms(broyden)= 0.43808E-02
rms(prec ) = 0.53995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
3.4594 2.4653 2.1261 1.0505 1.0505 0.9264 0.9264 1.0775 1.0148 0.6627
0.6627 0.3447 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36439.98123760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28899624
PAW double counting = 34899.54608537 -34229.95928787
entropy T*S EENTRO = -0.02050404
eigenvalues EBANDS = -2570.42784336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41737894 eV
energy without entropy = -444.39687490 energy(sigma->0) = -444.41054426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2188326E-02 (-0.3256963E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1440923 magnetization
Broyden mixing:
rms(total) = 0.38796E-02 rms(broyden)= 0.38228E-02
rms(prec ) = 0.45139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
3.8914 2.6308 2.3528 1.4201 1.0059 1.0059 1.0524 0.9247 0.9247 0.8221
0.6891 0.6583 0.3447 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.23983508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28849827
PAW double counting = 34898.60099514 -34229.01363622
entropy T*S EENTRO = -0.02010304
eigenvalues EBANDS = -2570.17189864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41956727 eV
energy without entropy = -444.39946423 energy(sigma->0) = -444.41286625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1258167E-02 (-0.1528538E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1449429 magnetization
Broyden mixing:
rms(total) = 0.41620E-02 rms(broyden)= 0.41589E-02
rms(prec ) = 0.46512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
4.2182 2.6748 2.4843 1.4281 1.1396 1.1396 1.2173 0.9376 0.9376 0.3447
0.4050 0.8029 0.8029 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.37928468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28556239
PAW double counting = 34900.61687052 -34231.02942656
entropy T*S EENTRO = -0.02010541
eigenvalues EBANDS = -2570.03085401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42082543 eV
energy without entropy = -444.40072002 energy(sigma->0) = -444.41412363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4248492E-03 (-0.1025062E-04)
number of electron 325.9999939 magnetization
augmentation part 9.1439041 magnetization
Broyden mixing:
rms(total) = 0.20749E-02 rms(broyden)= 0.20585E-02
rms(prec ) = 0.22488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
4.1312 2.6630 2.6630 1.1410 1.1410 1.2857 0.8894 0.8894 1.1372 0.9407
0.9407 0.3447 0.4050 0.9183 0.6696 0.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.48504955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28811907
PAW double counting = 34905.86907062 -34236.28295867
entropy T*S EENTRO = -0.02036176
eigenvalues EBANDS = -2569.92648230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42125028 eV
energy without entropy = -444.40088852 energy(sigma->0) = -444.41446303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1431735E-03 (-0.1956381E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1432367 magnetization
Broyden mixing:
rms(total) = 0.10342E-02 rms(broyden)= 0.10268E-02
rms(prec ) = 0.11807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
5.6365 2.8057 2.5072 1.8699 1.1899 1.1899 1.0650 1.0650 1.1226 0.9404
0.9404 0.3447 0.4050 1.0225 0.8856 0.6682 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.54579137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29025767
PAW double counting = 34910.26758369 -34240.68193468
entropy T*S EENTRO = -0.02040696
eigenvalues EBANDS = -2569.86751411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42139345 eV
energy without entropy = -444.40098650 energy(sigma->0) = -444.41459114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2720655E-03 (-0.7586336E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1435039 magnetization
Broyden mixing:
rms(total) = 0.20194E-02 rms(broyden)= 0.20145E-02
rms(prec ) = 0.21896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
6.1793 2.9601 2.2613 2.2613 1.0453 1.0453 1.1337 1.1337 1.1382 1.1382
0.9536 0.9536 0.3447 0.4050 0.8629 0.8629 0.6683 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.63144691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29002538
PAW double counting = 34910.16427644 -34240.57775389
entropy T*S EENTRO = -0.02025872
eigenvalues EBANDS = -2569.78292013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42166552 eV
energy without entropy = -444.40140680 energy(sigma->0) = -444.41491261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.5389976E-04 (-0.1010742E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1431703 magnetization
Broyden mixing:
rms(total) = 0.81961E-03 rms(broyden)= 0.81532E-03
rms(prec ) = 0.88794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
6.5395 3.0337 2.4755 2.2658 1.1093 1.1093 1.3454 1.0993 1.0993 0.3447
0.4050 1.1442 0.9423 0.9423 0.8716 0.8716 0.6689 0.6689 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.62597311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28891976
PAW double counting = 34909.42684089 -34239.84040104
entropy T*S EENTRO = -0.02035888
eigenvalues EBANDS = -2569.78715936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42171942 eV
energy without entropy = -444.40136054 energy(sigma->0) = -444.41493313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.5050960E-04 (-0.1503328E-05)
number of electron 325.9999939 magnetization
augmentation part 9.1430469 magnetization
Broyden mixing:
rms(total) = 0.41068E-03 rms(broyden)= 0.40357E-03
rms(prec ) = 0.43912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
6.7505 3.1116 2.4304 2.4304 1.0795 1.0795 1.1974 1.1974 1.2681 1.2681
0.3447 0.4050 1.0065 1.0065 0.9017 0.9017 0.6678 0.6678 0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.64540404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28935273
PAW double counting = 34909.62968218 -34240.04355514
entropy T*S EENTRO = -0.02041383
eigenvalues EBANDS = -2569.76784414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42176993 eV
energy without entropy = -444.40135610 energy(sigma->0) = -444.41496532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2841772E-04 (-0.1981652E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1429622 magnetization
Broyden mixing:
rms(total) = 0.31640E-03 rms(broyden)= 0.31509E-03
rms(prec ) = 0.35177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
7.1635 3.4298 2.5843 2.5843 1.0689 1.0689 1.4998 1.4998 1.0994 1.0994
0.3447 0.4050 1.1070 0.9339 0.9339 1.0253 1.0253 0.6682 0.6682 0.8400
0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.65147985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28918068
PAW double counting = 34909.08787500 -34239.50177611
entropy T*S EENTRO = -0.02042610
eigenvalues EBANDS = -2569.76158428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42179835 eV
energy without entropy = -444.40137224 energy(sigma->0) = -444.41498965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2915806E-04 (-0.2403789E-06)
number of electron 325.9999939 magnetization
augmentation part 9.1430662 magnetization
Broyden mixing:
rms(total) = 0.12638E-03 rms(broyden)= 0.12509E-03
rms(prec ) = 0.14086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.2042 3.5698 2.5794 2.4438 1.9006 1.0484 1.0484 1.1053 1.1053 1.1535
1.1535 0.3447 0.4050 0.9662 0.9662 1.0497 1.0497 0.8840 0.8840 0.6681
0.6681 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.66316844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28909520
PAW double counting = 34908.55182893 -34238.96562561
entropy T*S EENTRO = -0.02040660
eigenvalues EBANDS = -2569.74996329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42182751 eV
energy without entropy = -444.40142090 energy(sigma->0) = -444.41502530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5148107E-05 (-0.4194755E-07)
number of electron 325.9999939 magnetization
augmentation part 9.1430662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.25453810
-Hartree energ DENC = -36440.66664537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28919541
PAW double counting = 34908.64867357 -34239.06249941
entropy T*S EENTRO = -0.02040886
eigenvalues EBANDS = -2569.74656029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42183265 eV
energy without entropy = -444.40142379 energy(sigma->0) = -444.41502970
--------------------------------------------------------------------------------------------------------
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 -89.7445 7 -89.4575 8 -89.9278 9 -89.4631 10 -89.9204
11 -90.5412 12 -89.5574 13 -89.5981 14 -89.5589 15 -89.6369
16 -89.7217 17 -89.7219 18 -89.5725 19 -89.9190 20 -89.5754
21 -89.9280 22 -89.5815 23 -89.6393 24 -89.5826 25 -89.5969
26 -89.8699 27 -89.6989 28 -89.4386 29 -89.9294 30 -89.4438
31 -89.9194 32 -89.5603 33 -89.5973 34 -89.5612 35 -89.6425
36 -89.6804 37 -89.8559 38 -89.6001 39 -89.9188 40 -89.6008
41 -89.9277 42 -90.5269 43 -76.5659 44 -76.5949 45 -76.7213
46 -76.7263 47 -76.5247 48 -76.3351 49 -76.7262 50 -76.7226
51 -76.3130 52 -76.5413 53 -76.7196 54 -76.7239 55 -76.5545
56 -76.5567 57 -76.7254 58 -76.7201 59 -39.8130 60 -40.0275
61 -40.0603 62 -39.7533 63 -40.1887 64 -40.0582 65 -40.0311
66 -40.2032 67 -39.7253 68 -40.0315 69 -40.0585 70 -39.7171
71 -40.0602 72 -40.0279 73 -38.6070 74 -68.4480 75 -80.9191
76 -80.5972 77 -80.5958 78 -80.9531 79 -79.9877 80 -79.7485
E-fermi : -0.5419 XC(G=0): -5.5626 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4112 -0.00000
201 3.4182 -0.00000
202 3.4236 -0.00000
203 3.4506 -0.00000
204 3.4563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.2266 2.00000
3 -24.6343 2.00000
4 -24.6230 2.00000
5 -24.1694 2.00000
6 -21.3048 2.00000
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10 -21.1956 2.00000
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20 -20.5531 2.00000
21 -20.3927 2.00000
22 -20.3577 2.00000
23 -16.4744 2.00000
24 -11.5854 2.00000
25 -11.5715 2.00000
26 -10.9940 2.00000
27 -10.9433 2.00000
28 -10.7805 2.00000
29 -10.6868 2.00000
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31 -10.5652 2.00000
32 -10.5392 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 -24.6344 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
0 1 2 3 4 5 6 7 8 9
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 27731.47197-33120.39751 27113.11455 51.82355 -49.76759 -155.50316
Hartree 32143.17063-26852.00818 31149.52745 46.18423 -50.78765 -97.70660
E(xc) -1327.79287 -1329.44606 -1327.27315 0.03603 0.04490 -0.21255
Local -64116.96884 55692.93318-62495.63375 -107.61281 101.45668 228.14003
n-local 898.60023 907.22533 908.02218 -1.47047 0.06425 -0.10788
augment -27.50587 -17.23667 -25.03798 0.43370 0.14541 5.45216
Kinetic 4551.35069 4555.63426 4512.83571 10.35965 -1.52307 18.45690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1174002 -18.7389915 -19.8883293 -0.2461310 -0.3670753 -1.4811010
in kB -2.3747020 -14.2745616 -15.1500779 -0.1874921 -0.2796223 -1.1282394
external PRESSURE = -10.5997805 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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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 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.101E-04 -.109E-03 -.579E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.755E-05 0.603E-04 0.386E-04
0.989E+01 -.140E+03 -.781E+01 -.104E+02 0.147E+03 0.822E+01 0.498E+00 -.664E+01 -.403E+00 0.165E-04 -.210E-05 0.177E-04
0.824E+01 -.488E+03 -.744E+01 -.808E+01 0.485E+03 0.740E+01 -.153E+00 0.301E+01 0.350E-01 0.178E-04 0.194E-03 0.322E-04
-.207E+03 -.746E+03 -.511E+02 0.249E+03 0.759E+03 0.445E+02 -.411E+02 -.133E+02 0.658E+01 -.598E-04 0.333E-04 -.207E-03
-.535E+02 -.772E+03 0.323E+03 0.642E+02 0.791E+03 -.366E+03 -.106E+02 -.187E+02 0.430E+02 0.279E-03 0.771E-04 0.299E-03
0.510E+02 -.779E+03 -.325E+03 -.609E+02 0.797E+03 0.368E+03 0.991E+01 -.185E+02 -.431E+02 -.364E-04 0.299E-03 -.336E-03
0.204E+03 -.744E+03 0.562E+02 -.245E+03 0.757E+03 -.509E+02 0.408E+02 -.127E+02 -.529E+01 0.437E-04 -.150E-03 0.367E-03
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.705E+03 0.202E+03 0.120E+02 -.571E+01 -.113E+02 0.502E-03 0.311E-03 0.254E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.279E+01 0.114E+02 -.444E-03 0.248E-03 0.491E-03
-----------------------------------------------------------------------------------------------
-.753E+02 0.113E+01 0.736E+00 0.568E-13 0.171E-11 0.114E-12 0.752E+02 -.116E+01 -.750E+00 0.156E-03 -.283E-02 0.988E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49736 7.76685 0.68757 0.001222 0.005345 -0.002608
6.49882 9.75208 4.82035 -0.002371 0.002829 0.000143
0.74886 7.76764 2.09381 0.001407 0.003970 0.006026
0.75082 9.69923 3.44711 -0.003149 0.002675 0.001356
6.54010 13.69302 4.71350 0.001197 0.001843 0.007330
0.79052 13.60467 3.34667 -0.004861 -0.013453 -0.003691
6.51036 11.60292 0.70174 0.006854 -0.002197 0.001129
6.46992 5.79620 4.78984 0.001359 0.001493 -0.000781
0.75946 11.60550 2.09324 -0.005775 -0.009695 -0.002898
0.72288 5.77969 3.40529 0.000696 0.000454 0.003096
2.64888 16.64214 5.64719 -0.044565 -0.031109 0.057440
6.49662 7.78336 6.11501 0.001854 0.001922 -0.001875
6.50657 9.70180 10.17634 0.002437 0.007800 0.003420
0.75041 7.78586 7.51116 0.002720 0.003529 0.004058
0.75834 9.75934 8.80070 -0.001251 -0.002249 -0.003104
6.51269 13.59779 10.28133 -0.001553 -0.011764 0.009295
0.75636 13.69336 8.91315 -0.000749 -0.047919 0.035213
6.51170 11.74879 6.10344 -0.002415 -0.004815 -0.012512
6.46956 5.77729 10.21655 0.000996 0.000292 -0.003178
0.75616 11.75463 7.51264 -0.002093 -0.008984 0.010853
0.72242 5.79647 8.83206 0.001271 0.003161 -0.000824
2.66435 7.76560 0.68812 0.000048 0.001043 -0.002498
2.66898 9.74974 4.81755 0.002253 -0.011577 -0.007302
4.58067 7.76437 2.09170 0.001913 0.005163 0.006544
4.58557 9.69563 3.44360 0.000582 0.009254 -0.002131
2.72415 13.64743 4.69068 -0.004365 0.040332 0.025144
4.63966 13.59739 3.32904 -0.000970 -0.004964 0.005604
2.67179 11.59633 0.71132 0.001010 -0.006474 0.005663
2.63960 5.79444 4.78945 0.001770 0.002545 -0.001093
4.59648 11.59896 2.08387 0.008589 -0.005611 -0.010036
4.55483 5.77716 3.40337 0.001664 0.002030 0.001009
2.66679 7.78198 6.11445 -0.001248 -0.001534 -0.002444
2.67046 9.70072 10.17901 -0.000720 0.001084 0.003610
4.58166 7.78576 7.51350 0.001307 -0.003191 0.000183
4.58820 9.75600 8.80658 0.002278 -0.006873 0.001233
2.66129 13.58796 10.29731 0.010435 -0.008178 -0.003395
4.57365 13.64462 8.93889 0.010424 0.002500 -0.009030
2.67463 11.73694 6.11147 -0.000526 -0.018989 -0.008710
2.63700 5.77603 10.21752 0.000937 0.000918 -0.002125
4.59415 11.74047 7.50610 0.001983 -0.006751 0.016675
4.55333 5.79636 8.83335 0.001529 0.001113 -0.000918
4.62784 16.66128 8.03170 -0.053771 -0.009845 -0.024760
2.78131 15.02070 5.61476 -0.004955 0.002785 -0.027520
0.85380 14.93147 2.30854 -0.001177 0.000614 0.002284
2.55566 4.49918 5.86910 0.001718 0.003264 -0.000493
0.63833 4.47145 2.34104 0.001063 0.001939 0.000649
2.76604 14.90700 0.49976 0.000001 0.005086 0.007872
0.86180 15.10091 8.04537 -0.174989 0.166825 -0.022824
2.55373 4.46848 0.44518 0.001354 0.000445 -0.001002
0.63979 4.50454 7.74820 0.001896 0.001055 0.000602
6.45921 15.08717 5.60869 -0.028216 -0.025576 -0.004951
4.70196 14.91413 2.28311 0.004261 0.004120 0.002372
6.38664 4.50238 5.87114 0.001359 0.000398 -0.001284
4.47101 4.46809 2.34013 0.000610 0.001569 0.000665
6.60428 14.92333 0.48057 0.000763 0.013222 0.005558
4.53569 15.03851 8.05066 -0.002501 -0.007104 0.010849
6.38704 4.47031 0.44483 0.000662 0.001053 -0.001132
4.47085 4.50503 7.74899 0.001643 -0.000018 0.000792
0.08928 15.01930 1.65494 -0.004433 0.008819 -0.002297
7.14757 4.41987 6.52324 0.002648 -0.001970 -0.000161
1.39695 4.38404 1.68879 0.002806 -0.000984 -0.001291
2.00285 15.02268 1.14987 -0.001899 0.005141 0.003436
0.11523 15.73921 8.02542 0.126233 -0.114555 0.004715
7.14506 4.38569 1.09835 0.002597 -0.001594 0.000341
1.40107 4.42035 7.09692 0.002165 -0.001258 -0.000275
7.20153 15.72462 5.61408 0.022302 0.028774 -0.010727
3.92661 15.01466 1.64278 -0.001978 0.006290 0.001257
3.31601 4.41636 6.52162 0.002901 -0.000012 0.000313
5.22919 4.38212 1.68716 0.002494 -0.000993 -0.000758
5.83844 15.02468 1.13493 0.001540 0.000976 -0.008999
3.31252 4.38220 1.09745 0.002804 -0.001018 0.000811
5.23220 4.42211 7.09753 0.002839 -0.002041 -0.000833
3.50910 18.36005 6.93800 -0.007971 -0.091570 0.008261
3.58921 17.32052 6.87413 0.006662 0.076163 -0.005744
6.18599 17.02432 7.81919 0.038637 -0.010204 -0.026057
2.99385 17.22853 4.20459 0.051552 0.011010 -0.047265
4.30856 17.24995 9.48026 -0.011330 -0.007757 0.055686
1.07659 16.98284 5.81502 -0.017718 -0.022739 -0.014105
3.24512 20.09634 7.22007 0.039160 0.001546 -0.039110
4.43614 20.14964 6.11314 -0.003853 0.063177 0.011253
-----------------------------------------------------------------------------------
total drift: -0.045318 -0.027468 -0.013889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4218326537 eV
energy without entropy= -444.4014237902 energy(sigma->0) = -444.41502970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.163 1.794
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.974 0.005 4.215
44 1.247 2.934 0.009 4.190
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 1.245 2.938 0.010 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.262 0.008 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 763.020
User time (sec): 761.272
System time (sec): 1.748
Elapsed time (sec): 763.017
Maximum memory used (kb): 1578872.
Average memory used (kb): N/A
Minor page faults: 171579
Major page faults: 0
Voluntary context switches: 8875