iterations/neb0_image08_iter11_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 10:25:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.657 0.521- 76 1.63 43 1.69 78 1.69 74 1.74 80 1.83
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.822- 48 1.64 16 2.37 20 2.37 36 2.38
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37
27 0.607 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.68 28 2.34 37 2.38 17 2.38
37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.662 0.743- 75 1.59 77 1.59 56 1.64 74 1.70
43 0.330 0.591 0.528- 26 1.66 11 1.69
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.02 36 1.68
48 0.111 0.603 0.778- 63 0.99 17 1.64
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.592 0.538- 66 0.98 5 1.65
52 0.617 0.591 0.209- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.595 0.597 0.742- 42 1.64 37 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.096 0.628 0.707- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.752 0.647- 79 0.92
74 0.453 0.688 0.642- 42 1.70 11 1.74
75 0.793 0.680 0.721- 42 1.59
76 0.281 0.682 0.389- 11 1.63
77 0.542 0.680 0.878- 42 1.59
78 0.140 0.664 0.581- 11 1.69
79 0.436 0.788 0.662- 73 0.92
80 0.560 0.676 0.467- 11 1.83
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)
0.849361800 0.307896420 0.062497830
0.849995770 0.385343470 0.444298330
0.099283060 0.307608970 0.192383670
0.099537110 0.383577360 0.317635300
0.859875780 0.542623390 0.438258900
0.102937610 0.537615370 0.305424470
0.847088980 0.459129780 0.066583070
0.845735230 0.229976770 0.442182340
0.099276930 0.458629630 0.191987240
0.095478620 0.229195920 0.313726830
0.342722570 0.657368970 0.521172260
0.849978770 0.308235170 0.565069190
0.849347980 0.384624790 0.938945050
0.099605070 0.309475680 0.694612530
0.100588460 0.388076200 0.813073030
0.852346550 0.537505240 0.950330320
0.103287900 0.541130850 0.822370340
0.851309960 0.464411410 0.560382280
0.845722420 0.229212570 0.942491050
0.101017470 0.466306010 0.690538100
0.095889800 0.230391130 0.814985020
0.349424160 0.307929640 0.062648850
0.350133700 0.384674690 0.443435140
0.599466370 0.308134510 0.192372770
0.600499320 0.384191240 0.317832070
0.349886320 0.539377600 0.434125230
0.606557080 0.542158220 0.313426050
0.353854590 0.458886800 0.068777680
0.345340430 0.229605370 0.442050290
0.601855060 0.461469350 0.199826040
0.595609850 0.229668500 0.313961520
0.348893440 0.307799240 0.564863630
0.351302230 0.384761520 0.939547880
0.599331100 0.308646800 0.693409280
0.600217800 0.386766390 0.812020910
0.353434400 0.537075780 0.952899800
0.600693940 0.541207780 0.819745910
0.351340010 0.463101290 0.560956080
0.345887130 0.229244970 0.942654690
0.601323910 0.464920700 0.690659100
0.595702910 0.229968630 0.814720580
0.597202150 0.661514980 0.743302950
0.329603180 0.590944550 0.527989870
0.113100510 0.589653630 0.208891800
0.334639730 0.178045330 0.540397580
0.084378840 0.177445690 0.215952860
0.363397850 0.589571240 0.046658910
0.110682530 0.603108790 0.778028090
0.334666460 0.177730880 0.041056550
0.084854910 0.179825810 0.713961670
0.869763840 0.591844260 0.538182620
0.617291610 0.591148010 0.208637150
0.834400370 0.178547550 0.540861660
0.584821380 0.178008700 0.215899370
0.862036780 0.590181270 0.043667730
0.594699250 0.596849720 0.742479280
0.834685430 0.177709640 0.040904070
0.584558200 0.179159600 0.714360330
0.012967120 0.594258140 0.149138810
0.933570010 0.175280240 0.601060980
0.183362190 0.173910490 0.155819770
0.263052210 0.594073790 0.107001270
0.095625620 0.627602070 0.707170770
0.933649330 0.174103710 0.101057950
0.184336050 0.176016090 0.654157690
0.952487970 0.621547070 0.534005600
0.514934490 0.595423470 0.150333200
0.433622240 0.174715710 0.600696480
0.683801780 0.174392850 0.155773600
0.763217020 0.594179510 0.105519360
0.433686480 0.174226260 0.101180720
0.683884380 0.175658150 0.654317970
0.442790790 0.751870790 0.647140870
0.452791080 0.687995830 0.641685320
0.792548110 0.679840060 0.721373930
0.281481540 0.681941190 0.389046580
0.542183420 0.680441510 0.877706610
0.140416420 0.663866300 0.581365250
0.435761630 0.787697550 0.661558520
0.559948210 0.676179770 0.467026970
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)
0.84936180 0.30789642 0.06249783
0.84999577 0.38534347 0.44429833
0.09928306 0.30760897 0.19238367
0.09953711 0.38357736 0.31763530
0.85987578 0.54262339 0.43825890
0.10293761 0.53761537 0.30542447
0.84708898 0.45912978 0.06658307
0.84573523 0.22997677 0.44218234
0.09927693 0.45862963 0.19198724
0.09547862 0.22919592 0.31372683
0.34272257 0.65736897 0.52117226
0.84997877 0.30823517 0.56506919
0.84934798 0.38462479 0.93894505
0.09960507 0.30947568 0.69461253
0.10058846 0.38807620 0.81307303
0.85234655 0.53750524 0.95033032
0.10328790 0.54113085 0.82237034
0.85130996 0.46441141 0.56038228
0.84572242 0.22921257 0.94249105
0.10101747 0.46630601 0.69053810
0.09588980 0.23039113 0.81498502
0.34942416 0.30792964 0.06264885
0.35013370 0.38467469 0.44343514
0.59946637 0.30813451 0.19237277
0.60049932 0.38419124 0.31783207
0.34988632 0.53937760 0.43412523
0.60655708 0.54215822 0.31342605
0.35385459 0.45888680 0.06877768
0.34534043 0.22960537 0.44205029
0.60185506 0.46146935 0.19982604
0.59560985 0.22966850 0.31396152
0.34889344 0.30779924 0.56486363
0.35130223 0.38476152 0.93954788
0.59933110 0.30864680 0.69340928
0.60021780 0.38676639 0.81202091
0.35343440 0.53707578 0.95289980
0.60069394 0.54120778 0.81974591
0.35134001 0.46310129 0.56095608
0.34588713 0.22924497 0.94265469
0.60132391 0.46492070 0.69065910
0.59570291 0.22996863 0.81472058
0.59720215 0.66151498 0.74330295
0.32960318 0.59094455 0.52798987
0.11310051 0.58965363 0.20889180
0.33463973 0.17804533 0.54039758
0.08437884 0.17744569 0.21595286
0.36339785 0.58957124 0.04665891
0.11068253 0.60310879 0.77802809
0.33466646 0.17773088 0.04105655
0.08485491 0.17982581 0.71396167
0.86976384 0.59184426 0.53818262
0.61729161 0.59114801 0.20863715
0.83440037 0.17854755 0.54086166
0.58482138 0.17800870 0.21589937
0.86203678 0.59018127 0.04366773
0.59469925 0.59684972 0.74247928
0.83468543 0.17770964 0.04090407
0.58455820 0.17915960 0.71436033
0.01296712 0.59425814 0.14913881
0.93357001 0.17528024 0.60106098
0.18336219 0.17391049 0.15581977
0.26305221 0.59407379 0.10700127
0.09562562 0.62760207 0.70717077
0.93364933 0.17410371 0.10105795
0.18433605 0.17601609 0.65415769
0.95248797 0.62154707 0.53400560
0.51493449 0.59542347 0.15033320
0.43362224 0.17471571 0.60069648
0.68380178 0.17439285 0.15577360
0.76321702 0.59417951 0.10551936
0.43368648 0.17422626 0.10118072
0.68388438 0.17565815 0.65431797
0.44279079 0.75187079 0.64714087
0.45279108 0.68799583 0.64168532
0.79254811 0.67984006 0.72137393
0.28148154 0.68194119 0.38904658
0.54218342 0.68044151 0.87770661
0.14041642 0.66386630 0.58136525
0.43576163 0.78769755 0.66155852
0.55994821 0.67617977 0.46702697
position of ions in cartesian coordinates (Angst):
6.50874441 7.79784631 0.67730523
6.51360259 9.75928579 4.81497652
0.76081602 7.79056630 2.08491185
0.76276283 9.71455693 3.44229633
6.58931409 13.74258850 4.74952565
0.78882120 13.61575438 3.30996439
6.49132756 11.62801263 0.72157804
6.48095364 5.82443767 4.79204499
0.76076904 11.61534574 2.08061564
0.73166221 5.80466171 3.39993923
2.62631733 16.64865801 5.64807929
6.51347231 7.80642556 6.12380173
6.50863851 9.74108436 10.17559163
0.76328361 7.83784297 7.52769659
0.77081943 9.82849546 8.81148383
6.53161685 13.61296521 10.29897676
0.79150551 13.70478813 8.91224119
6.52367335 11.76177625 6.07300847
6.48085548 5.80508339 10.21402056
0.77410697 11.80975927 7.48354093
0.73481313 5.83493184 8.83220456
2.67767228 7.79868765 0.67894188
2.68310956 9.74234813 4.80562191
4.59377074 7.80387623 2.08479373
4.60168634 9.73010418 3.44442878
2.68121386 13.66038497 4.70472799
4.64810756 13.73080751 3.39667959
2.71162311 11.62185887 0.74536160
2.64637825 5.81503152 4.79061393
4.61207551 11.68726505 2.16556675
4.56421784 5.81663036 3.40248262
2.67360532 7.79538511 6.12157402
2.69206412 9.74454721 10.18212466
4.59273415 7.81685059 7.51465665
4.59952902 9.79532295 8.80008173
2.70840315 13.60208862 10.32682289
4.60317773 13.70673648 8.88379956
2.69235363 11.72859589 6.07922689
2.65056767 5.80590396 10.21579397
4.60800525 11.77467463 7.48485224
4.56493097 5.82423152 8.82933875
4.57641980 16.75366069 8.05536733
2.52578213 14.96637986 5.72196350
0.86670052 14.93368576 2.26381475
2.56437771 4.50921164 5.85642908
0.64660349 4.49402503 2.34033729
2.78475406 14.93159914 0.50565474
0.84817130 15.27445384 8.43169270
2.56458255 4.50124781 0.44494051
0.65025166 4.55430443 7.73738825
6.66508728 14.98916610 5.83242498
4.73036734 14.97153273 2.26105504
6.39409348 4.52193096 5.86145843
4.48154472 4.50828394 2.33975761
6.60587405 14.94704888 0.47323854
4.55723982 15.11593538 8.04644100
6.39627792 4.50070988 0.44328804
4.47952794 4.53743186 7.74170863
0.09936834 15.05030051 1.61625606
7.15404034 4.43918241 6.51385412
1.40512280 4.40449185 1.68865936
2.01579539 15.04563162 1.15960058
0.73278869 15.89477555 7.66379350
7.15464818 4.40938538 1.09519128
1.41258558 4.45781870 7.08927697
7.29901056 15.74142540 5.78715753
3.94599449 15.07981389 1.62919998
3.32289059 4.42488501 6.50990393
5.24004142 4.41670820 1.68815900
5.84860835 15.04830911 1.14354074
3.32338286 4.41248911 1.09652177
5.24067439 4.44875344 7.09101396
3.39315010 19.04203000 7.01323386
3.46978333 17.42431999 6.95411065
6.07337542 17.21776533 7.81771684
2.15702119 17.27097897 4.21619894
4.15480577 17.23299777 9.51193474
1.07602507 16.81321069 6.30040637
3.33928495 19.94938569 7.16948169
4.29093913 17.12506409 5.06129270
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2365
Maximum index for augmentation-charges 4210 (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) : 0.2104028E+04 (-0.1160364E+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 = 23955.35549595
-Hartree energ DENC = -38130.83020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26566180
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00167290
eigenvalues EBANDS = -530.85204878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.02792945 eV
energy without entropy = 2104.02625656 energy(sigma->0) = 2104.02737182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242919E+04 (-0.2153555E+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 = 23955.35549595
-Hartree energ DENC = -38130.83020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26566180
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660544
eigenvalues EBANDS = -2773.77575104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.89084028 eV
energy without entropy = -138.89744571 energy(sigma->0) = -138.89304209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3266482E+03 (-0.3231733E+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 = 23955.35549595
-Hartree energ DENC = -38130.83020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26566180
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02010764
eigenvalues EBANDS = -3100.39723584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.53903815 eV
energy without entropy = -465.51893051 energy(sigma->0) = -465.53233560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1252548E+02 (-0.1247722E+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 = 23955.35549595
-Hartree energ DENC = -38130.83020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26566180
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01954853
eigenvalues EBANDS = -3112.92327471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.06451791 eV
energy without entropy = -478.04496938 energy(sigma->0) = -478.05800173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4879504E+00 (-0.4876985E+00)
number of electron 325.9999903 magnetization
augmentation part 12.2320243 magnetization
Broyden mixing:
rms(total) = 0.42708E+01 rms(broyden)= 0.42674E+01
rms(prec ) = 0.44610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38130.83020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26566180
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01960486
eigenvalues EBANDS = -3113.41116875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.55246828 eV
energy without entropy = -478.53286342 energy(sigma->0) = -478.54593333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3085455E+02 (-0.1451994E+02)
number of electron 325.9999911 magnetization
augmentation part 9.4097909 magnetization
Broyden mixing:
rms(total) = 0.27018E+01 rms(broyden)= 0.26996E+01
rms(prec ) = 0.27567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38537.17811146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63243032
PAW double counting = 19873.32857348 -19204.42393233
entropy T*S EENTRO = 0.01971336
eigenvalues EBANDS = -2696.31396566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69792215 eV
energy without entropy = -447.71763551 energy(sigma->0) = -447.70449327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8455052E+00 (-0.2540402E+01)
number of electron 325.9999901 magnetization
augmentation part 9.1415777 magnetization
Broyden mixing:
rms(total) = 0.13454E+01 rms(broyden)= 0.13432E+01
rms(prec ) = 0.14146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.2025 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38584.18962751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47587656
PAW double counting = 26794.10649900 -26125.12463461
entropy T*S EENTRO = -0.00612479
eigenvalues EBANDS = -2652.35177572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85241691 eV
energy without entropy = -446.84629212 energy(sigma->0) = -446.85037532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.4717946E+00 (-0.7710683E+00)
number of electron 325.9999911 magnetization
augmentation part 8.9842933 magnetization
Broyden mixing:
rms(total) = 0.98951E+00 rms(broyden)= 0.98634E+00
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
1.2821 1.2821 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38594.18354860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22811452
PAW double counting = 30767.91121681 -30098.68787947
entropy T*S EENTRO = 0.01790327
eigenvalues EBANDS = -2645.84738823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32421154 eV
energy without entropy = -447.34211481 energy(sigma->0) = -447.33017930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1987174E+01 (-0.2306534E+00)
number of electron 325.9999913 magnetization
augmentation part 9.1568039 magnetization
Broyden mixing:
rms(total) = 0.44972E+00 rms(broyden)= 0.44960E+00
rms(prec ) = 0.47975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.1091 1.0479 1.0479 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38607.22980958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43332956
PAW double counting = 32792.34315841 -32122.85619077
entropy T*S EENTRO = -0.02850207
eigenvalues EBANDS = -2632.23639373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33703802 eV
energy without entropy = -445.30853595 energy(sigma->0) = -445.32753733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7153481E+00 (-0.8380923E+00)
number of electron 325.9999900 magnetization
augmentation part 9.4915649 magnetization
Broyden mixing:
rms(total) = 0.72369E+00 rms(broyden)= 0.71928E+00
rms(prec ) = 0.81378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.3141 0.9930 0.9930 0.5293 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38635.86522826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72947179
PAW double counting = 34393.24204114 -33723.66436912
entropy T*S EENTRO = -0.00685116
eigenvalues EBANDS = -2606.72482068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05238615 eV
energy without entropy = -446.04553499 energy(sigma->0) = -446.05010243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.7903767E+00 (-0.7750341E-01)
number of electron 325.9999907 magnetization
augmentation part 9.1939214 magnetization
Broyden mixing:
rms(total) = 0.19982E+00 rms(broyden)= 0.19202E+00
rms(prec ) = 0.21572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
2.3066 1.0751 1.0751 0.6524 0.5137 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38643.96025142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62009360
PAW double counting = 34924.62659009 -34255.24604048
entropy T*S EENTRO = -0.03931969
eigenvalues EBANDS = -2598.50045173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26200947 eV
energy without entropy = -445.22268978 energy(sigma->0) = -445.24890290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1749929E+00 (-0.1931427E+00)
number of electron 325.9999902 magnetization
augmentation part 9.3817525 magnetization
Broyden mixing:
rms(total) = 0.51124E+00 rms(broyden)= 0.50890E+00
rms(prec ) = 0.58346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.2853 1.4670 0.8856 0.8856 0.9277 0.5205 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38645.74654130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62762127
PAW double counting = 34825.57182403 -34156.14643573
entropy T*S EENTRO = -0.02355224
eigenvalues EBANDS = -2596.95728851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43700232 eV
energy without entropy = -445.41345008 energy(sigma->0) = -445.42915158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1336602E+00 (-0.2424207E+00)
number of electron 325.9999910 magnetization
augmentation part 9.1437240 magnetization
Broyden mixing:
rms(total) = 0.23899E+00 rms(broyden)= 0.23196E+00
rms(prec ) = 0.26379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.3035 1.8872 0.9143 0.9143 0.7059 0.7059 0.5808 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38646.52766619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85712500
PAW double counting = 34791.86658291 -34122.44416592
entropy T*S EENTRO = -0.02750624
eigenvalues EBANDS = -2596.26508181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30334209 eV
energy without entropy = -445.27583585 energy(sigma->0) = -445.29417334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4270933E-02 (-0.4828072E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1552323 magnetization
Broyden mixing:
rms(total) = 0.18444E+00 rms(broyden)= 0.18435E+00
rms(prec ) = 0.20917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.4918 2.4918 0.9557 0.9557 0.7779 0.7779 0.5720 0.5720 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38647.99620711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93270255
PAW double counting = 34753.06643651 -34083.61163586
entropy T*S EENTRO = -0.03618029
eigenvalues EBANDS = -2594.90009898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30761302 eV
energy without entropy = -445.27143274 energy(sigma->0) = -445.29555293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1808383E-01 (-0.1381863E-01)
number of electron 325.9999906 magnetization
augmentation part 9.2391476 magnetization
Broyden mixing:
rms(total) = 0.85092E-01 rms(broyden)= 0.82244E-01
rms(prec ) = 0.96367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.6645 2.4668 0.9232 0.9232 0.7015 0.7015 0.7728 0.7728 0.5547 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.09357117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96274099
PAW double counting = 34618.54591171 -33949.03799367
entropy T*S EENTRO = -0.06486781
eigenvalues EBANDS = -2593.83911940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28952919 eV
energy without entropy = -445.22466138 energy(sigma->0) = -445.26790659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1519054E-02 (-0.2247957E-02)
number of electron 325.9999907 magnetization
augmentation part 9.2274477 magnetization
Broyden mixing:
rms(total) = 0.32580E-01 rms(broyden)= 0.32564E-01
rms(prec ) = 0.37582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
2.6758 2.5160 0.9537 0.9537 0.9544 0.6986 0.6986 0.6467 0.6467 0.5364
0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.22913715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98474638
PAW double counting = 34599.18594768 -33929.67528329
entropy T*S EENTRO = -0.06453078
eigenvalues EBANDS = -2593.73016123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29104824 eV
energy without entropy = -445.22651746 energy(sigma->0) = -445.26953798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1264140E-02 (-0.2189548E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2302517 magnetization
Broyden mixing:
rms(total) = 0.34889E-01 rms(broyden)= 0.34887E-01
rms(prec ) = 0.40747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.8179 2.3953 1.1314 1.0309 1.0309 0.7454 0.7454 0.5987 0.5987 0.6570
0.5666 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.24329058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98632104
PAW double counting = 34578.46022699 -33908.95425144
entropy T*S EENTRO = -0.06513447
eigenvalues EBANDS = -2593.71355408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29231238 eV
energy without entropy = -445.22717792 energy(sigma->0) = -445.27060089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1111091E-02 (-0.5148745E-03)
number of electron 325.9999908 magnetization
augmentation part 9.2106388 magnetization
Broyden mixing:
rms(total) = 0.26771E-01 rms(broyden)= 0.26200E-01
rms(prec ) = 0.30181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.9275 2.2239 2.2239 0.9700 0.9700 0.7320 0.7320 0.7713 0.7713 0.6546
0.6546 0.5263 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.31153707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00909153
PAW double counting = 34576.98224147 -33907.48549731
entropy T*S EENTRO = -0.05892890
eigenvalues EBANDS = -2593.66616334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29342347 eV
energy without entropy = -445.23449458 energy(sigma->0) = -445.27378051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2411959E-02 (-0.8508430E-04)
number of electron 325.9999908 magnetization
augmentation part 9.2121166 magnetization
Broyden mixing:
rms(total) = 0.19415E-01 rms(broyden)= 0.19408E-01
rms(prec ) = 0.22251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
3.0429 2.5044 2.5044 0.9724 0.9724 0.7470 0.7470 0.8764 0.8318 0.8318
0.6351 0.6351 0.5371 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.40663803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01951732
PAW double counting = 34567.60932410 -33898.11336923
entropy T*S EENTRO = -0.05958216
eigenvalues EBANDS = -2593.58245758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29583543 eV
energy without entropy = -445.23625327 energy(sigma->0) = -445.27597471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1788790E-02 (-0.1015101E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2203825 magnetization
Broyden mixing:
rms(total) = 0.64371E-02 rms(broyden)= 0.61024E-02
rms(prec ) = 0.74261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
3.3402 2.5235 2.5235 1.1218 1.1218 0.9659 0.9659 0.7460 0.7460 0.7608
0.7608 0.6386 0.6386 0.3132 0.5342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.26674359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01203751
PAW double counting = 34556.35751811 -33886.85682309
entropy T*S EENTRO = -0.06215501
eigenvalues EBANDS = -2593.71882832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29762422 eV
energy without entropy = -445.23546922 energy(sigma->0) = -445.27690589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1431361E-02 (-0.2646728E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2200310 magnetization
Broyden mixing:
rms(total) = 0.35751E-02 rms(broyden)= 0.35733E-02
rms(prec ) = 0.41262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
4.3500 2.5875 2.1770 2.1770 0.7484 0.7484 0.9519 0.9519 0.9742 0.9742
0.3132 0.6314 0.6314 0.8384 0.6911 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.16113998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01144633
PAW double counting = 34556.34701213 -33886.84426524
entropy T*S EENTRO = -0.06168756
eigenvalues EBANDS = -2593.82779142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29905558 eV
energy without entropy = -445.23736802 energy(sigma->0) = -445.27849306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8175823E-03 (-0.1612762E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2188375 magnetization
Broyden mixing:
rms(total) = 0.21099E-02 rms(broyden)= 0.20783E-02
rms(prec ) = 0.23201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
4.7485 2.7597 2.3091 2.3091 1.0177 1.0177 0.7477 0.7477 1.0205 1.0205
0.3132 0.6374 0.6374 0.8098 0.8098 0.7029 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38649.03292838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01076719
PAW double counting = 34557.73896480 -33888.23622363
entropy T*S EENTRO = -0.06124301
eigenvalues EBANDS = -2593.95658029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29987317 eV
energy without entropy = -445.23863016 energy(sigma->0) = -445.27945883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2336131E-03 (-0.5050475E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2183319 magnetization
Broyden mixing:
rms(total) = 0.26624E-02 rms(broyden)= 0.26564E-02
rms(prec ) = 0.30132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
5.7679 2.6094 2.6094 2.5306 1.1391 1.1391 1.0564 1.0564 0.7486 0.7486
0.3132 0.8263 0.8263 0.6316 0.6316 0.5356 0.6874 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.98495597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01088560
PAW double counting = 34562.14715305 -33892.64457393
entropy T*S EENTRO = -0.06113859
eigenvalues EBANDS = -2594.00484708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30010678 eV
energy without entropy = -445.23896819 energy(sigma->0) = -445.27972725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1768600E-03 (-0.3328610E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2180541 magnetization
Broyden mixing:
rms(total) = 0.26963E-02 rms(broyden)= 0.26959E-02
rms(prec ) = 0.30624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
6.3460 2.9040 2.4093 2.1538 1.4014 0.7487 0.7487 0.9557 0.9557 0.8774
0.8774 1.0467 0.3132 0.6353 0.6353 0.7895 0.7895 0.5358 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.95235586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01237872
PAW double counting = 34564.72573485 -33895.22290830
entropy T*S EENTRO = -0.06115275
eigenvalues EBANDS = -2594.03935045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30028364 eV
energy without entropy = -445.23913089 energy(sigma->0) = -445.27989939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3897008E-04 (-0.1428651E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2191198 magnetization
Broyden mixing:
rms(total) = 0.10407E-02 rms(broyden)= 0.99433E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
6.8810 2.7605 2.2969 2.1484 2.1484 1.0939 1.0939 0.7480 0.7480 0.9522
0.9522 1.0162 0.8883 0.8883 0.3132 0.6326 0.6326 0.5354 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.93319724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01172647
PAW double counting = 34565.13115660 -33895.62890251
entropy T*S EENTRO = -0.06150834
eigenvalues EBANDS = -2594.05696774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30032261 eV
energy without entropy = -445.23881427 energy(sigma->0) = -445.27981983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5870863E-04 (-0.1140373E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2191523 magnetization
Broyden mixing:
rms(total) = 0.78253E-03 rms(broyden)= 0.78066E-03
rms(prec ) = 0.88828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
7.3287 3.0239 2.5286 2.2755 1.9668 1.3421 0.9794 0.9794 0.7479 0.7479
0.9547 0.9547 0.3132 0.8790 0.8790 0.9141 0.6326 0.6326 0.5355 0.6948
0.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.89584573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01129182
PAW double counting = 34564.44366972 -33894.94194450
entropy T*S EENTRO = -0.06151842
eigenvalues EBANDS = -2594.09340436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30038132 eV
energy without entropy = -445.23886290 energy(sigma->0) = -445.27987518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4628288E-04 (-0.5299545E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2186145 magnetization
Broyden mixing:
rms(total) = 0.10069E-02 rms(broyden)= 0.99703E-03
rms(prec ) = 0.11456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
7.3848 3.0355 2.3715 2.3715 1.9425 1.6281 0.9829 0.9829 0.7478 0.7478
0.9735 0.9735 0.9913 0.3132 0.8370 0.8370 0.6320 0.6320 0.5356 0.7422
0.7422 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.85590330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01100399
PAW double counting = 34565.30526626 -33895.80345931
entropy T*S EENTRO = -0.06134242
eigenvalues EBANDS = -2594.13336298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30042760 eV
energy without entropy = -445.23908518 energy(sigma->0) = -445.27998013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9100444E-05 (-0.1888908E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2186145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23955.35549595
-Hartree energ DENC = -38648.84386344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01068477
PAW double counting = 34564.93802441 -33895.43593850
entropy T*S EENTRO = -0.06142088
eigenvalues EBANDS = -2594.14529322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30043670 eV
energy without entropy = -445.23901583 energy(sigma->0) = -445.27996308
--------------------------------------------------------------------------------------------------------
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)
1 -89.8225 2 -89.8355 3 -89.8176 4 -89.8167 5 -89.9278
6 -89.9075 7 -89.6823 8 -90.1701 9 -89.6819 10 -90.1622
11 -90.2459 12 -89.7916 13 -89.8337 14 -89.8203 15 -89.9146
16 -90.0570 17 -90.0810 18 -89.8117 19 -90.1547 20 -89.8611
21 -90.1695 22 -89.8224 23 -89.8441 24 -89.8242 25 -89.8047
26 -89.9628 27 -90.0047 28 -89.6843 29 -90.1714 30 -89.7162
31 -90.1673 32 -89.7923 33 -89.8413 34 -89.8035 35 -89.8784
36 -90.0459 37 -90.2165 38 -89.8328 39 -90.1553 40 -89.8713
41 -90.1670 42 -90.2894 43 -76.2965 44 -76.7077 45 -76.9471
46 -76.9482 47 -76.6788 48 -76.1412 49 -76.9503 50 -76.9557
51 -76.2954 52 -76.7328 53 -76.9429 54 -76.9499 55 -76.7051
56 -76.6372 57 -76.9515 58 -76.9449 59 -39.8989 60 -40.2598
61 -40.2868 62 -39.7843 63 -39.6913 64 -40.2840 65 -40.2606
66 -40.0130 67 -39.8616 68 -40.2676 69 -40.2846 70 -39.8071
71 -40.2860 72 -40.2535 73 -38.6148 74 -68.6040 75 -80.5975
76 -79.6142 77 -80.5039 78 -80.3479 79 -78.1400 80 -79.5375
E-fermi : -0.8492 XC(G=0): -5.5252 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.4962 2.00000
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160 -1.4207 2.00040
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178 1.3911 -0.00000
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185 2.1611 -0.00000
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200 3.1178 -0.00000
201 3.1924 -0.00000
202 3.1998 -0.00000
203 3.2216 -0.00000
204 3.2551 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0164 2.00000
2 -24.5770 2.00000
3 -24.4959 2.00000
4 -23.7672 2.00000
5 -22.9456 2.00000
6 -22.7219 2.00000
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9 -21.4978 2.00000
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13 -20.8393 2.00000
14 -20.8371 2.00000
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16 -20.7972 2.00000
17 -20.6837 2.00000
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20 -20.4992 2.00000
21 -20.2259 2.00000
22 -20.1921 2.00000
23 -15.3086 2.00000
24 -11.8090 2.00000
25 -11.8046 2.00000
26 -11.1763 2.00000
27 -11.1668 2.00000
28 -10.9394 2.00000
29 -10.9206 2.00000
30 -10.8017 2.00000
31 -10.7956 2.00000
32 -10.6734 2.00000
33 -10.6226 2.00000
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77 -5.9856 2.00000
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100 -4.8860 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 -24.4958 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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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 30146.42263-35833.89050 29642.75776 97.35385 27.59780 12.02673
Hartree 34547.33282-29471.04416 33572.49889 33.78943 35.25229 28.59633
E(xc) -1328.21996 -1329.63330 -1327.44379 0.29170 -0.12606 -0.21552
Local -68955.78694 61040.66729-67434.92266 -128.84119 -66.00807 -50.96977
n-local 891.94389 905.10066 908.93550 -0.39693 0.37416 2.88840
augment -22.26892 -20.55598 -24.48240 -0.39650 -0.05650 1.23874
Kinetic 4571.56871 4545.51605 4499.43608 -4.41957 4.72360 5.99891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4511199 -19.2832860 -18.6639646 -2.6192096 1.7572243 -0.4361710
in kB -3.3906726 -14.6891819 -14.2174093 -1.9952017 1.3385783 -0.3322564
external PRESSURE = -10.7657546 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.851E+00 0.466E+01 -.621E-04 -.362E-04 0.409E-04
-.135E+01 -.488E+02 0.114E+02 0.197E+01 0.378E+02 -.133E+02 -.517E+00 0.877E+01 0.155E+01 0.720E-04 -.153E-02 -.139E-03
0.311E+02 -.574E+03 -.711E+02 -.365E+02 0.589E+03 0.711E+02 0.501E+01 -.153E+02 0.696E-01 0.758E-03 0.254E-03 -.989E-03
-.212E+03 -.813E+03 -.675E+02 0.257E+03 0.829E+03 0.601E+02 -.452E+02 -.156E+02 0.733E+01 -.421E-02 0.134E-02 -.369E-02
0.115E+03 -.834E+03 0.350E+03 -.127E+03 0.853E+03 -.389E+03 0.111E+02 -.191E+02 0.388E+02 0.294E-02 0.392E-03 0.493E-02
0.510E+02 -.802E+03 -.331E+03 -.643E+02 0.818E+03 0.375E+03 0.133E+02 -.160E+02 -.435E+02 -.198E-02 0.193E-02 -.641E-02
0.195E+03 -.760E+03 -.250E+02 -.224E+03 0.771E+03 0.350E+02 0.286E+02 -.108E+02 -.973E+01 0.462E-02 0.247E-02 0.735E-03
0.216E+02 -.851E+03 -.409E+02 -.249E+02 0.905E+03 0.500E+02 0.313E+01 -.505E+02 -.872E+01 0.139E-03 -.622E-02 -.718E-03
-.239E+03 -.744E+03 0.254E+03 0.263E+03 0.754E+03 -.265E+03 -.240E+02 -.112E+02 0.113E+02 -.354E-02 0.196E-02 0.895E-02
-----------------------------------------------------------------------------------------------
-.956E+02 0.658E+02 0.461E+02 0.000E+00 0.455E-12 -.114E-12 0.956E+02 -.658E+02 -.460E+02 -.219E-02 0.446E-01 0.388E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50874 7.79785 0.67731 0.003496 0.001472 -0.004263
6.51360 9.75929 4.81498 0.005560 -0.010943 0.013634
0.76082 7.79057 2.08491 0.003675 0.000193 0.010369
0.76276 9.71456 3.44230 -0.005671 0.006590 -0.016044
6.58931 13.74259 4.74953 0.023243 0.204116 0.181554
0.78882 13.61575 3.30996 -0.006995 0.058698 -0.077001
6.49133 11.62801 0.72158 -0.007868 -0.002291 0.004049
6.48095 5.82444 4.79204 0.002318 -0.000142 0.008430
0.76077 11.61535 2.08062 -0.000343 0.009572 0.012012
0.73166 5.80466 3.39994 0.000324 -0.000890 -0.010404
2.62632 16.64866 5.64808 0.569074 0.908491 -0.665196
6.51347 7.80643 6.12380 0.001517 -0.005425 -0.006258
6.50864 9.74108 10.17559 0.002250 0.007552 0.015104
0.76328 7.83784 7.52770 0.002904 -0.000091 0.006854
0.77082 9.82850 8.81148 -0.002364 -0.015935 -0.008330
6.53162 13.61297 10.29898 -0.067731 0.017586 0.046458
0.79151 13.70479 8.91224 0.013728 1.120220 -0.310370
6.52367 11.76178 6.07301 -0.010687 0.004177 -0.015503
6.48086 5.80508 10.21402 0.000855 -0.000189 0.009390
0.77411 11.80976 7.48354 -0.009056 -0.125329 -0.063224
0.73481 5.83493 8.83220 0.002614 0.004337 -0.009734
2.67767 7.79869 0.67894 0.002211 -0.000752 -0.005335
2.68311 9.74235 4.80562 -0.008153 0.002030 0.003292
4.59377 7.80388 2.08479 0.001612 0.002149 0.010649
4.60169 9.73010 3.44443 0.004338 -0.000578 0.001165
2.68121 13.66038 4.70473 0.030266 0.529570 0.258981
4.64811 13.73081 3.39668 0.031057 -0.034601 -0.177128
2.71162 11.62186 0.74536 0.006664 0.014426 0.001455
2.64638 5.81503 4.79061 0.002138 0.001615 0.007893
4.61208 11.68727 2.16557 0.014250 -0.055486 -0.031385
4.56422 5.81663 3.40248 0.002066 0.001893 -0.007794
2.67361 7.79539 6.12157 0.002014 0.004472 -0.009491
2.69206 9.74455 10.18212 -0.001558 0.007858 0.020934
4.59273 7.81685 7.51466 0.001009 0.002103 0.010338
4.59953 9.79532 8.80008 -0.000279 -0.001465 -0.002556
2.70840 13.60209 10.32682 0.031427 0.048544 0.027426
4.60318 13.70674 8.88380 0.008482 0.049614 0.002595
2.69235 11.72860 6.07923 0.009119 0.040452 0.016946
2.65057 5.80590 10.21579 0.001112 -0.002745 0.010515
4.60801 11.77467 7.48485 0.010076 0.008926 0.016463
4.56493 5.82423 8.82934 0.002867 0.000352 -0.011143
4.57642 16.75366 8.05537 -0.245274 0.100810 -0.067816
2.52578 14.96638 5.72196 0.689611 0.185137 -0.666361
0.86670 14.93369 2.26381 -0.005834 -0.079401 0.041723
2.56438 4.50921 5.85643 0.002117 0.000274 -0.002995
0.64660 4.49403 2.34034 -0.000287 -0.004144 0.000081
2.78475 14.93160 0.50565 -0.016094 -0.067585 -0.039130
0.84817 15.27445 8.43169 0.015689 -0.497677 0.310600
2.56458 4.50125 0.44494 -0.000539 -0.003279 -0.002165
0.65025 4.55430 7.73739 -0.002789 -0.002123 -0.000768
6.66509 14.98917 5.83242 -0.015669 -0.188483 -0.129582
4.73037 14.97153 2.26106 -0.084879 -0.034071 0.177738
6.39409 4.52193 5.86146 0.001176 -0.004061 -0.004170
4.48154 4.50828 2.33976 0.001686 -0.001993 0.002105
6.60587 14.94705 0.47324 0.010000 -0.056959 -0.058057
4.55724 15.11594 8.04644 0.068295 -0.372369 0.115326
6.39628 4.50071 0.44329 -0.000108 -0.003030 -0.000781
4.47953 4.53743 7.74171 -0.000166 -0.004057 0.000707
0.09937 15.05030 1.61626 0.012010 -0.011740 0.026432
7.15404 4.43918 6.51385 0.001294 0.002986 -0.000699
1.40512 4.40449 1.68866 0.001854 0.001118 -0.000069
2.01580 15.04563 1.15960 0.017071 -0.005820 -0.021842
0.73279 15.89478 7.66379 0.118491 -0.465400 0.112240
7.15465 4.40939 1.09519 0.002194 -0.000286 -0.001054
1.41259 4.45782 7.08928 0.002474 0.000844 -0.000218
7.29901 15.74143 5.78716 -0.076042 -0.049976 -0.146553
3.94599 15.07981 1.62920 0.025026 -0.026053 0.054969
3.32289 4.42489 6.50990 0.002737 0.002776 -0.002406
5.24004 4.41671 1.68816 0.000979 0.001641 -0.000481
5.84861 15.04831 1.14354 -0.004289 0.003609 -0.006894
3.32338 4.41249 1.09652 0.000544 0.002320 0.000621
5.24067 4.44875 7.09101 0.001769 -0.000975 0.000092
3.39315 19.04203 7.01323 0.103092 -2.312905 -0.337356
3.46978 17.42432 6.95411 -0.355860 -0.420497 0.148621
6.07338 17.21777 7.81772 0.197636 0.099941 -0.073401
2.15702 17.27098 4.21620 -0.419064 -0.463978 0.286584
4.15481 17.23300 9.51193 0.002808 0.024974 0.270956
1.07603 16.81321 6.30041 -0.411295 0.153810 0.220311
3.33928 19.94939 7.16948 -0.159235 2.821987 0.423245
4.29094 17.12506 5.06129 -0.152691 -1.125510 0.105102
-----------------------------------------------------------------------------------
total drift: 0.070570 0.015772 0.086531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3004367014 eV
energy without entropy= -445.2390158259 energy(sigma->0) = -445.27996308
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.919 0.166 1.788
6 0.710 0.928 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.883 0.446 1.926
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.059 1.700
16 0.716 0.910 0.152 1.778
17 0.705 0.897 0.173 1.776
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.705 0.917 0.163 1.785
27 0.711 0.911 0.149 1.771
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.927 0.058 1.713
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.912 0.153 1.779
37 0.706 0.902 0.168 1.777
38 0.726 0.923 0.056 1.705
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.967 0.498 2.096
43 1.243 2.939 0.006 4.188
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.234 2.955 0.007 4.195
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.943 0.009 4.195
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.972 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.009 0.001 0.159
74 1.025 2.042 0.007 3.074
75 1.474 3.753 0.006 5.233
76 1.474 3.745 0.005 5.225
77 1.475 3.750 0.006 5.230
78 1.470 3.756 0.004 5.230
79 1.470 3.773 0.008 5.251
80 1.486 3.668 0.003 5.158
--------------------------------------------------
tot 61.82 110.30 4.99 177.11
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 814.620
User time (sec): 812.760
System time (sec): 1.860
Elapsed time (sec): 814.668
Maximum memory used (kb): 1582384.
Average memory used (kb): N/A
Minor page faults: 159957
Major page faults: 0
Voluntary context switches: 8677