iterations/neb0_image01_iter46_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 18:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 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 2.37
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 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 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 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
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 2.38 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 0.356 0.539 0.433- 43 1.65 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 2.35
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 2.35 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- 38 2.37 35 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 1.62 56 1.62 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.65
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 1.62 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 42 1.69 11 1.69
75 0.807 0.672 0.722- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.424 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)
0.847875010 0.306668950 0.063448900
0.848067750 0.385056580 0.444798200
0.097725250 0.306700580 0.193192890
0.097981040 0.382970980 0.318078050
0.853429810 0.540694780 0.434971800
0.103166060 0.537192070 0.308839830
0.849567220 0.458150380 0.064729060
0.844303570 0.228861280 0.441981340
0.099131670 0.458254260 0.193158360
0.094338430 0.228208420 0.314209910
0.345366580 0.657031390 0.521400740
0.847786630 0.307322710 0.564264430
0.849072270 0.383068090 0.939009250
0.097928420 0.307420040 0.693078610
0.098965810 0.385345280 0.812088530
0.849856800 0.536928910 0.948653890
0.098758800 0.540777700 0.822311670
0.849756270 0.463904230 0.563227200
0.844254300 0.228115510 0.942726900
0.098670180 0.464145580 0.693232410
0.094280090 0.228870040 0.814966130
0.347692990 0.306622120 0.063499970
0.348277440 0.384983200 0.444554520
0.597756990 0.306571710 0.193000170
0.598393890 0.382824130 0.317762160
0.355531250 0.538936050 0.432911800
0.605447060 0.536893060 0.307179820
0.348662610 0.457890300 0.065625310
0.344459220 0.228792070 0.441945360
0.599812230 0.457987680 0.192293480
0.594389480 0.228111380 0.314041740
0.348017210 0.307272720 0.564209180
0.348487460 0.383031860 0.939262560
0.597891940 0.307423090 0.693304970
0.598731470 0.385221060 0.812619450
0.347241090 0.536524790 0.950193290
0.596772960 0.538806880 0.824773730
0.349018540 0.463463260 0.563960800
0.344122800 0.228063780 0.942816320
0.599512680 0.463580610 0.692599290
0.594190890 0.228866410 0.815086980
0.603664550 0.657794410 0.740999800
0.363099630 0.593039630 0.517953500
0.111423260 0.589568180 0.213032250
0.333506910 0.177649790 0.541560830
0.083298200 0.176554210 0.216019810
0.360971330 0.588595830 0.046117930
0.112311140 0.596326960 0.742361310
0.333249510 0.176438340 0.041073510
0.083491280 0.177861070 0.714959290
0.842868670 0.595677660 0.517540560
0.613565370 0.588890690 0.210713190
0.833428510 0.177777020 0.541747820
0.583445690 0.176426060 0.215941620
0.861778010 0.589246940 0.044368410
0.591937880 0.593739970 0.742945350
0.833478920 0.176512370 0.041039640
0.583426570 0.177880510 0.715035200
0.011642750 0.593025680 0.152708430
0.932731360 0.174518330 0.601922690
0.182302810 0.173104920 0.155828960
0.261393340 0.593161970 0.106078610
0.015271750 0.621301090 0.740701070
0.932405510 0.173169840 0.101343310
0.182838890 0.174537700 0.654861270
0.939850460 0.620890520 0.517994770
0.512397030 0.592848140 0.151598770
0.432736330 0.174380070 0.601774430
0.682391940 0.173030810 0.155688370
0.761913430 0.593255280 0.104719360
0.432272690 0.173032320 0.101267020
0.682788320 0.174606330 0.654919650
0.457946560 0.724803320 0.640142460
0.468315520 0.683873730 0.634429190
0.807471560 0.672240490 0.721566060
0.390756820 0.680304970 0.387794840
0.562272170 0.681148410 0.874802760
0.140271160 0.670603800 0.536533950
0.423547640 0.793518950 0.666165580
0.578887070 0.795544060 0.563990750
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)
0.84787501 0.30666895 0.06344890
0.84806775 0.38505658 0.44479820
0.09772525 0.30670058 0.19319289
0.09798104 0.38297098 0.31807805
0.85342981 0.54069478 0.43497180
0.10316606 0.53719207 0.30883983
0.84956722 0.45815038 0.06472906
0.84430357 0.22886128 0.44198134
0.09913167 0.45825426 0.19315836
0.09433843 0.22820842 0.31420991
0.34536658 0.65703139 0.52140074
0.84778663 0.30732271 0.56426443
0.84907227 0.38306809 0.93900925
0.09792842 0.30742004 0.69307861
0.09896581 0.38534528 0.81208853
0.84985680 0.53692891 0.94865389
0.09875880 0.54077770 0.82231167
0.84975627 0.46390423 0.56322720
0.84425430 0.22811551 0.94272690
0.09867018 0.46414558 0.69323241
0.09428009 0.22887004 0.81496613
0.34769299 0.30662212 0.06349997
0.34827744 0.38498320 0.44455452
0.59775699 0.30657171 0.19300017
0.59839389 0.38282413 0.31776216
0.35553125 0.53893605 0.43291180
0.60544706 0.53689306 0.30717982
0.34866261 0.45789030 0.06562531
0.34445922 0.22879207 0.44194536
0.59981223 0.45798768 0.19229348
0.59438948 0.22811138 0.31404174
0.34801721 0.30727272 0.56420918
0.34848746 0.38303186 0.93926256
0.59789194 0.30742309 0.69330497
0.59873147 0.38522106 0.81261945
0.34724109 0.53652479 0.95019329
0.59677296 0.53880688 0.82477373
0.34901854 0.46346326 0.56396080
0.34412280 0.22806378 0.94281632
0.59951268 0.46358061 0.69259929
0.59419089 0.22886641 0.81508698
0.60366455 0.65779441 0.74099980
0.36309963 0.59303963 0.51795350
0.11142326 0.58956818 0.21303225
0.33350691 0.17764979 0.54156083
0.08329820 0.17655421 0.21601981
0.36097133 0.58859583 0.04611793
0.11231114 0.59632696 0.74236131
0.33324951 0.17643834 0.04107351
0.08349128 0.17786107 0.71495929
0.84286867 0.59567766 0.51754056
0.61356537 0.58889069 0.21071319
0.83342851 0.17777702 0.54174782
0.58344569 0.17642606 0.21594162
0.86177801 0.58924694 0.04436841
0.59193788 0.59373997 0.74294535
0.83347892 0.17651237 0.04103964
0.58342657 0.17788051 0.71503520
0.01164275 0.59302568 0.15270843
0.93273136 0.17451833 0.60192269
0.18230281 0.17310492 0.15582896
0.26139334 0.59316197 0.10607861
0.01527175 0.62130109 0.74070107
0.93240551 0.17316984 0.10134331
0.18283889 0.17453770 0.65486127
0.93985046 0.62089052 0.51799477
0.51239703 0.59284814 0.15159877
0.43273633 0.17438007 0.60177443
0.68239194 0.17303081 0.15568837
0.76191343 0.59325528 0.10471936
0.43227269 0.17303232 0.10126702
0.68278832 0.17460633 0.65491965
0.45794656 0.72480332 0.64014246
0.46831552 0.68387373 0.63442919
0.80747156 0.67224049 0.72156606
0.39075682 0.68030497 0.38779484
0.56227217 0.68114841 0.87480276
0.14027116 0.67060380 0.53653395
0.42354764 0.79351895 0.66616558
0.57888707 0.79554406 0.56399075
position of ions in cartesian coordinates (Angst):
6.49735099 7.76675916 0.68761223
6.49882798 9.75201996 4.82039374
0.74887836 7.76756023 2.09368158
0.75083851 9.69919963 3.44709453
6.53991798 13.69374414 4.71390249
0.79057183 13.60503380 3.34697754
6.51031856 11.60320815 0.70148565
6.46998269 5.79618655 4.78986670
0.75965590 11.60583904 2.09330737
0.72292482 5.77965209 3.40517449
2.64657864 16.64010839 5.65055538
6.49667372 7.78331642 6.11508034
6.50652571 9.70165906 10.17628738
0.75043528 7.78578142 7.51107310
0.75838490 9.75933163 8.80081454
6.51253764 13.59836896 10.28080886
0.75679856 13.69584419 8.91160537
6.51176727 11.74893131 6.10383961
6.46960513 5.77729903 10.21657652
0.75611946 11.75504379 7.51273987
0.72247776 5.79640841 8.83199984
2.66440615 7.76557314 0.68816568
2.66888485 9.75016152 4.81775292
4.58067159 7.76429644 2.09159302
4.58555222 9.69548048 3.44367115
2.72447152 13.64920219 4.69157773
4.63960137 13.59746102 3.32898758
2.67183645 11.59662132 0.71119855
2.63962545 5.79443372 4.78947677
4.59642110 11.59908758 2.08393444
4.55486602 5.77719443 3.40335199
2.66689068 7.78205036 6.11448158
2.67049425 9.70074149 10.17903257
4.58170573 7.78585866 7.51352622
4.58813913 9.75618561 8.80656826
2.66094320 13.58813414 10.29749173
4.57313087 13.64593080 8.93828735
2.67456397 11.73776322 6.11178982
2.63704743 5.77598891 10.21754559
4.59412562 11.74073524 7.50587858
4.55334421 5.79631647 8.83330952
4.62594181 16.65943279 8.03040749
2.78246877 15.01944028 5.61319675
0.85384758 14.93152164 2.30868588
2.55569680 4.49919411 5.86903552
0.63832244 4.47144723 2.34106285
2.76615940 14.90689571 0.49979200
0.86065150 15.10269585 8.04516253
2.55372432 4.46851269 0.44512431
0.63980203 4.50454503 7.74819972
6.45898691 15.08625155 5.60872161
4.70181279 14.91436339 2.28355363
6.38664601 4.50241636 5.87106198
4.47100267 4.46820168 2.34021548
6.60389107 14.92338585 0.48083199
4.53607917 15.03717723 8.05149192
6.38703231 4.47038759 0.44475725
4.47085615 4.50503737 7.74902237
0.08921956 15.01908698 1.65494096
7.14761368 4.41988613 6.52319269
1.39700466 4.38408982 1.68875896
2.00308330 15.02253868 1.14960148
0.11702895 15.73519567 8.02717008
7.14511666 4.38573400 1.09828380
1.40111270 4.42037670 7.09690185
7.20216806 15.72479749 5.61364400
3.92654968 15.01459056 1.64291529
3.31610177 4.41638453 6.52158596
5.22923768 4.38221290 1.68723534
5.83861881 15.02490187 1.13487093
3.31254885 4.38225114 1.09745703
5.23227517 4.42211483 7.09753453
3.50929028 18.35651384 6.93739028
3.58874866 17.31992286 6.87547408
6.18773531 17.02529710 7.81979900
2.99440859 17.22953973 4.20263351
4.30874787 17.25090086 9.48046496
1.07491193 16.98384596 5.81455791
3.24568792 20.09681963 7.21940959
4.43606951 20.14810797 6.11211440
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2357
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) : 0.2088317E+04 (-0.1160642E+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 = 21723.35344984
-Hartree energ DENC = -35907.07428236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69068287
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00331393
eigenvalues EBANDS = -537.74332828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.31718889 eV
energy without entropy = 2088.31387496 energy(sigma->0) = 2088.31608425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228893E+04 (-0.2139785E+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 = 21723.35344984
-Hartree energ DENC = -35907.07428236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69068287
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658678
eigenvalues EBANDS = -2766.63930568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57551567 eV
energy without entropy = -140.58210244 energy(sigma->0) = -140.57771126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212711E+03 (-0.3176413E+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 = 21723.35344984
-Hartree energ DENC = -35907.07428236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69068287
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00154846
eigenvalues EBANDS = -3087.90230602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84665124 eV
energy without entropy = -461.84510278 energy(sigma->0) = -461.84613509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1352607E+02 (-0.1329332E+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 = 21723.35344984
-Hartree energ DENC = -35907.07428236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69068287
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00710090
eigenvalues EBANDS = -3101.42282235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37272001 eV
energy without entropy = -475.36561911 energy(sigma->0) = -475.37035304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5051487E+00 (-0.5048415E+00)
number of electron 325.9999935 magnetization
augmentation part 12.3724587 magnetization
Broyden mixing:
rms(total) = 0.43490E+01 rms(broyden)= 0.43459E+01
rms(prec ) = 0.45576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -35907.07428236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69068287
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01047511
eigenvalues EBANDS = -3101.92459688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87786875 eV
energy without entropy = -475.86739364 energy(sigma->0) = -475.87437704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1736986E+02 (-0.2389893E+02)
number of electron 325.9999899 magnetization
augmentation part 7.8903961 magnetization
Broyden mixing:
rms(total) = 0.41078E+01 rms(broyden)= 0.41059E+01
rms(prec ) = 0.45003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36290.83060587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14689496
PAW double counting = 19957.87618812 -19289.55701303
entropy T*S EENTRO = 0.04752498
eigenvalues EBANDS = -2721.42632391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.50801070 eV
energy without entropy = -458.55553568 energy(sigma->0) = -458.52385236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7045707E+01 (-0.4146765E+01)
number of electron 325.9999970 magnetization
augmentation part 9.5902967 magnetization
Broyden mixing:
rms(total) = 0.21797E+01 rms(broyden)= 0.21771E+01
rms(prec ) = 0.23191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.1608 0.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36332.33353680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52396490
PAW double counting = 23604.66764404 -22934.28081911
entropy T*S EENTRO = -0.02307606
eigenvalues EBANDS = -2673.25180456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.46230353 eV
energy without entropy = -451.43922747 energy(sigma->0) = -451.45461151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6119456E+01 (-0.9862233E+00)
number of electron 325.9999928 magnetization
augmentation part 9.0629576 magnetization
Broyden mixing:
rms(total) = 0.11482E+01 rms(broyden)= 0.11389E+01
rms(prec ) = 0.11670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
1.3408 0.8904 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36373.99561554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33311139
PAW double counting = 29084.79157164 -28415.32633857
entropy T*S EENTRO = -0.03302204
eigenvalues EBANDS = -2629.34787796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34284703 eV
energy without entropy = -445.30982499 energy(sigma->0) = -445.33183968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6282042E+00 (-0.4988436E+00)
number of electron 325.9999940 magnetization
augmentation part 9.2128872 magnetization
Broyden mixing:
rms(total) = 0.61859E+00 rms(broyden)= 0.61708E+00
rms(prec ) = 0.64023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
1.7818 0.3594 0.8371 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36399.56695280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00749829
PAW double counting = 32007.51205640 -31338.17710149
entropy T*S EENTRO = -0.03137961
eigenvalues EBANDS = -2605.69408769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71464284 eV
energy without entropy = -444.68326323 energy(sigma->0) = -444.70418297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2502190E+00 (-0.8312149E-01)
number of electron 325.9999929 magnetization
augmentation part 9.0764667 magnetization
Broyden mixing:
rms(total) = 0.40045E+00 rms(broyden)= 0.39862E+00
rms(prec ) = 0.41446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.3157 1.1921 1.0525 0.3552 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36421.22718941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49605127
PAW double counting = 34035.49530680 -33366.26394155
entropy T*S EENTRO = -0.02330154
eigenvalues EBANDS = -2586.17667351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46442389 eV
energy without entropy = -444.44112235 energy(sigma->0) = -444.45665671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5913482E-02 (-0.1041313E+00)
number of electron 325.9999944 magnetization
augmentation part 9.3062036 magnetization
Broyden mixing:
rms(total) = 0.38412E+00 rms(broyden)= 0.37990E+00
rms(prec ) = 0.42821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.2825 1.0031 1.0031 0.3527 0.6239 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.56669308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01592693
PAW double counting = 35102.64141028 -34433.20066654
entropy T*S EENTRO = -0.06423447
eigenvalues EBANDS = -2570.51957757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45851040 eV
energy without entropy = -444.39427593 energy(sigma->0) = -444.43709891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3566158E-01 (-0.4913561E-01)
number of electron 325.9999928 magnetization
augmentation part 9.0237275 magnetization
Broyden mixing:
rms(total) = 0.28561E+00 rms(broyden)= 0.28028E+00
rms(prec ) = 0.30205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
2.3050 1.7184 0.8291 0.8291 0.6518 0.3411 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36435.31694502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11884201
PAW double counting = 35127.21411771 -34457.81589463
entropy T*S EENTRO = -0.01730349
eigenvalues EBANDS = -2573.84098944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42284882 eV
energy without entropy = -444.40554533 energy(sigma->0) = -444.41708099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2451243E-01 (-0.2730835E-01)
number of electron 325.9999935 magnetization
augmentation part 9.1410227 magnetization
Broyden mixing:
rms(total) = 0.34542E-01 rms(broyden)= 0.31694E-01
rms(prec ) = 0.37278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.2104 2.2104 0.9111 0.9111 0.9336 0.6279 0.3854 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36435.91249571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11381120
PAW double counting = 35001.34471551 -34331.78440229
entropy T*S EENTRO = -0.01848148
eigenvalues EBANDS = -2573.37680766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39833639 eV
energy without entropy = -444.37985491 energy(sigma->0) = -444.39217590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1068340E-01 (-0.1742094E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1668106 magnetization
Broyden mixing:
rms(total) = 0.43132E-01 rms(broyden)= 0.42878E-01
rms(prec ) = 0.49019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
2.4589 2.0159 1.1490 0.9659 0.9659 0.7653 0.6556 0.3391 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36436.08709904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14429967
PAW double counting = 34926.54606577 -34256.94181374
entropy T*S EENTRO = -0.01878241
eigenvalues EBANDS = -2573.28701408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40901979 eV
energy without entropy = -444.39023738 energy(sigma->0) = -444.40275899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1984580E-02 (-0.4478348E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1626991 magnetization
Broyden mixing:
rms(total) = 0.43754E-01 rms(broyden)= 0.43743E-01
rms(prec ) = 0.49332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
2.6183 2.5008 1.6079 0.9268 0.9268 1.0107 0.6589 0.6589 0.3388 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36437.43972737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24289106
PAW double counting = 34930.42327719 -34260.83377381
entropy T*S EENTRO = -0.01892957
eigenvalues EBANDS = -2572.02006591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41100437 eV
energy without entropy = -444.39207480 energy(sigma->0) = -444.40469451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1834988E-02 (-0.2315598E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1341392 magnetization
Broyden mixing:
rms(total) = 0.24201E-01 rms(broyden)= 0.23391E-01
rms(prec ) = 0.25755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.8611 2.4621 1.6126 0.9476 0.9476 0.9704 0.7918 0.7918 0.6333 0.3917
0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36437.84248371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29576052
PAW double counting = 34910.97902533 -34241.39495733
entropy T*S EENTRO = -0.02181632
eigenvalues EBANDS = -2571.66369189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41283936 eV
energy without entropy = -444.39102303 energy(sigma->0) = -444.40556725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2108186E-02 (-0.9755742E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1363364 magnetization
Broyden mixing:
rms(total) = 0.17520E-01 rms(broyden)= 0.17495E-01
rms(prec ) = 0.19327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
3.0381 2.4640 1.7261 0.9257 0.9257 0.9141 0.9141 0.9303 0.6534 0.6534
0.3922 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.07187282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30019398
PAW double counting = 34899.26186276 -34229.67389895
entropy T*S EENTRO = -0.02159695
eigenvalues EBANDS = -2571.44495960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41494754 eV
energy without entropy = -444.39335059 energy(sigma->0) = -444.40774856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1641339E-02 (-0.4889431E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1416326 magnetization
Broyden mixing:
rms(total) = 0.57752E-02 rms(broyden)= 0.57065E-02
rms(prec ) = 0.66860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
3.3755 2.4440 2.1280 1.0564 1.0564 0.9304 0.9304 1.0448 1.0448 0.6656
0.6656 0.3387 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.46512995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30634101
PAW double counting = 34889.23512447 -34219.64672203
entropy T*S EENTRO = -0.02064122
eigenvalues EBANDS = -2571.06088521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41658888 eV
energy without entropy = -444.39594765 energy(sigma->0) = -444.40970847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2110096E-02 (-0.3122313E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1446132 magnetization
Broyden mixing:
rms(total) = 0.30440E-02 rms(broyden)= 0.29770E-02
rms(prec ) = 0.36742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
3.8556 2.6098 2.3683 1.4050 1.0180 1.0180 0.9180 0.9180 1.0116 0.8675
0.6996 0.6506 0.3387 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.74256904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30782183
PAW double counting = 34889.42571303 -34219.83702466
entropy T*S EENTRO = -0.02021632
eigenvalues EBANDS = -2570.78774786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41869898 eV
energy without entropy = -444.39848266 energy(sigma->0) = -444.41196020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1381259E-02 (-0.1651157E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1456168 magnetization
Broyden mixing:
rms(total) = 0.33908E-02 rms(broyden)= 0.33855E-02
rms(prec ) = 0.38187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
4.2104 2.6903 2.4463 1.4460 1.1443 1.1443 1.2077 0.9357 0.9357 0.3387
0.3921 0.8232 0.8232 0.6625 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.88360811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30439678
PAW double counting = 34890.58932024 -34221.00045679
entropy T*S EENTRO = -0.02018873
eigenvalues EBANDS = -2570.64486768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42008023 eV
energy without entropy = -444.39989151 energy(sigma->0) = -444.41335066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4544986E-03 (-0.1095353E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1449876 magnetization
Broyden mixing:
rms(total) = 0.20026E-02 rms(broyden)= 0.19907E-02
rms(prec ) = 0.21634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
4.1535 2.6355 2.6355 1.1405 1.1405 1.2179 1.2179 0.3387 0.3921 0.9259
0.9259 0.9495 0.6579 0.6868 0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36438.97479645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30566861
PAW double counting = 34894.97900120 -34225.39105093
entropy T*S EENTRO = -0.02040789
eigenvalues EBANDS = -2570.55427332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42053473 eV
energy without entropy = -444.40012685 energy(sigma->0) = -444.41373210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1338184E-03 (-0.1903788E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1443857 magnetization
Broyden mixing:
rms(total) = 0.11513E-02 rms(broyden)= 0.11471E-02
rms(prec ) = 0.12961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
5.5609 2.7741 2.5310 1.8077 1.1767 1.1767 1.0635 1.0635 0.9374 0.9374
1.1609 1.0752 0.3387 0.3921 0.8651 0.6585 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.04264889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30829969
PAW double counting = 34899.58105100 -34229.99360707
entropy T*S EENTRO = -0.02043492
eigenvalues EBANDS = -2570.48865241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42066855 eV
energy without entropy = -444.40023363 energy(sigma->0) = -444.41385691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2689184E-03 (-0.7759119E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1447069 magnetization
Broyden mixing:
rms(total) = 0.20550E-02 rms(broyden)= 0.20479E-02
rms(prec ) = 0.22286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
6.2225 2.9590 2.3450 2.1752 1.0277 1.0277 1.1212 1.1212 1.1937 1.1937
0.9456 0.9456 0.3387 0.3921 0.8838 0.8838 0.6593 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.13410682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30830783
PAW double counting = 34900.14685901 -34230.55856110
entropy T*S EENTRO = -0.02026048
eigenvalues EBANDS = -2570.39849996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42093747 eV
energy without entropy = -444.40067699 energy(sigma->0) = -444.41418398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.6015354E-04 (-0.1133943E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1444277 magnetization
Broyden mixing:
rms(total) = 0.94881E-03 rms(broyden)= 0.94626E-03
rms(prec ) = 0.10287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
6.5456 3.0196 2.4607 2.2587 1.0932 1.0932 1.3714 1.1047 1.1047 0.3387
0.3921 0.9420 0.9420 1.0702 0.8895 0.8895 0.6580 0.6849 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.12472804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30686564
PAW double counting = 34899.27634158 -34229.68803239
entropy T*S EENTRO = -0.02035287
eigenvalues EBANDS = -2570.40641560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42099762 eV
energy without entropy = -444.40064475 energy(sigma->0) = -444.41421333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4419951E-04 (-0.1354926E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1443968 magnetization
Broyden mixing:
rms(total) = 0.39074E-03 rms(broyden)= 0.38506E-03
rms(prec ) = 0.42365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
6.7008 3.0882 2.4053 2.4053 1.0627 1.0627 1.1680 1.1680 1.2296 1.2296
0.3387 0.3921 1.0069 1.0069 0.9097 0.9097 0.6592 0.6818 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.13628754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30696919
PAW double counting = 34899.15437019 -34229.56623728
entropy T*S EENTRO = -0.02040122
eigenvalues EBANDS = -2570.39477921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42104182 eV
energy without entropy = -444.40064060 energy(sigma->0) = -444.41424142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2662201E-04 (-0.2136780E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1442683 magnetization
Broyden mixing:
rms(total) = 0.20800E-03 rms(broyden)= 0.20489E-03
rms(prec ) = 0.23892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
7.1454 3.3867 2.5795 2.5795 1.5371 1.5371 1.0670 1.0670 1.0982 1.0982
0.3387 0.3921 1.0440 1.0440 0.9322 0.9322 1.0267 0.6588 0.6828 0.8445
0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.14198886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30686210
PAW double counting = 34898.65451689 -34229.06644120
entropy T*S EENTRO = -0.02042254
eigenvalues EBANDS = -2570.38891888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42106845 eV
energy without entropy = -444.40064590 energy(sigma->0) = -444.41426093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3219932E-04 (-0.2423433E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1442953 magnetization
Broyden mixing:
rms(total) = 0.13808E-03 rms(broyden)= 0.13797E-03
rms(prec ) = 0.15388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
7.1965 3.5647 2.6281 2.3801 1.9478 1.0419 1.0419 1.0750 1.0750 0.3387
0.3921 1.1190 1.1190 0.9725 0.9725 1.0377 1.0377 0.9056 0.9056 0.6589
0.6824 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.15671895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30700034
PAW double counting = 34898.34333851 -34228.75520160
entropy T*S EENTRO = -0.02041593
eigenvalues EBANDS = -2570.37442707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42110064 eV
energy without entropy = -444.40068471 energy(sigma->0) = -444.41429533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5618091E-05 (-0.4505570E-07)
number of electron 325.9999934 magnetization
augmentation part 9.1442953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.35344984
-Hartree energ DENC = -36439.15970449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30708153
PAW double counting = 34898.41384689 -34228.82576909
entropy T*S EENTRO = -0.02042148
eigenvalues EBANDS = -2570.37146368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42110626 eV
energy without entropy = -444.40068478 energy(sigma->0) = -444.41429910
--------------------------------------------------------------------------------------------------------
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 -89.7434 7 -89.4579 8 -89.9270 9 -89.4631 10 -89.9196
11 -90.5695 12 -89.5565 13 -89.5975 14 -89.5584 15 -89.6371
16 -89.7222 17 -89.7261 18 -89.5715 19 -89.9181 20 -89.5758
21 -89.9275 22 -89.5809 23 -89.6388 24 -89.5820 25 -89.5965
26 -89.8703 27 -89.6969 28 -89.4393 29 -89.9286 30 -89.4440
31 -89.9185 32 -89.5595 33 -89.5969 34 -89.5604 35 -89.6419
36 -89.6809 37 -89.8565 38 -89.5988 39 -89.9182 40 -89.5996
41 -89.9269 42 -90.5420 43 -76.5978 44 -76.5934 45 -76.7211
46 -76.7262 47 -76.5266 48 -76.3562 49 -76.7263 50 -76.7227
51 -76.3224 52 -76.5385 53 -76.7194 54 -76.7238 55 -76.5546
56 -76.5837 57 -76.7252 58 -76.7200 59 -39.8105 60 -40.0269
61 -40.0595 62 -39.7574 63 -40.2728 64 -40.0575 65 -40.0308
66 -40.1983 67 -39.7228 68 -40.0307 69 -40.0579 70 -39.7230
71 -40.0597 72 -40.0272 73 -38.6577 74 -68.4771 75 -80.8962
76 -80.5588 77 -80.5860 78 -80.9794 79 -79.9874 80 -79.7505
E-fermi : -0.5405 XC(G=0): -5.5625 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4110 -0.00000
201 3.4176 -0.00000
202 3.4236 -0.00000
203 3.4514 -0.00000
204 3.4581 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2525 2.00000
2 -25.1973 2.00000
3 -24.6042 2.00000
4 -24.5950 2.00000
5 -24.1711 2.00000
6 -21.3047 2.00000
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10 -21.1959 2.00000
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14 -20.6827 2.00000
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16 -20.6106 2.00000
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20 -20.5684 2.00000
21 -20.3946 2.00000
22 -20.3586 2.00000
23 -16.5168 2.00000
24 -11.5852 2.00000
25 -11.5706 2.00000
26 -10.9976 2.00000
27 -10.9441 2.00000
28 -10.7877 2.00000
29 -10.6866 2.00000
30 -10.5845 2.00000
31 -10.5660 2.00000
32 -10.5429 2.00000
33 -10.4076 2.00000
34 -10.3427 2.00000
35 -10.2653 2.00000
36 -10.1284 2.00000
37 -10.0658 2.00000
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100 -4.8404 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27730.96031-33119.58573 27111.91336 50.34305 -49.20151 -154.37984
Hartree 32142.45080-26852.74058 31149.49277 45.76051 -50.76329 -97.81259
E(xc) -1327.80668 -1329.47425 -1327.28624 0.03959 0.04365 -0.21648
Local -64115.71953 55693.22577-62494.61144 -105.99986 100.98571 227.24925
n-local 898.41515 907.25730 907.80878 -1.50898 0.09807 -0.01353
augment -27.49698 -17.23948 -25.02107 0.45156 0.13163 5.44207
Kinetic 4551.45008 4555.70061 4513.08248 10.42646 -1.58554 18.39333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1901902 -18.2996999 -20.0647146 -0.4876663 -0.2912793 -1.3377893
in kB -2.4301503 -13.9399281 -15.2844407 -0.3714833 -0.2218841 -1.0190706
external PRESSURE = -10.5515064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.240E-05 -.151E-03 -.102E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 0.872E-05 0.157E-04 0.370E-04
0.988E+01 -.141E+03 -.772E+01 -.104E+02 0.147E+03 0.813E+01 0.501E+00 -.671E+01 -.395E+00 0.348E-04 0.237E-03 -.641E-06
0.846E+01 -.488E+03 -.730E+01 -.830E+01 0.485E+03 0.720E+01 -.193E+00 0.295E+01 0.317E-01 0.382E-04 0.102E-02 -.249E-04
-.207E+03 -.746E+03 -.513E+02 0.247E+03 0.759E+03 0.449E+02 -.409E+02 -.133E+02 0.643E+01 -.183E-03 0.771E-03 -.315E-03
-.533E+02 -.772E+03 0.322E+03 0.639E+02 0.790E+03 -.364E+03 -.106E+02 -.185E+02 0.426E+02 0.353E-03 0.771E-03 0.520E-03
0.508E+02 -.779E+03 -.324E+03 -.606E+02 0.797E+03 0.367E+03 0.978E+01 -.185E+02 -.430E+02 -.931E-04 0.985E-03 -.466E-03
0.203E+03 -.745E+03 0.567E+02 -.244E+03 0.758E+03 -.515E+02 0.409E+02 -.129E+02 -.515E+01 0.189E-03 0.549E-03 0.425E-03
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.705E+03 0.202E+03 0.120E+02 -.571E+01 -.113E+02 0.167E-02 0.524E-03 -.897E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.279E+01 0.114E+02 -.156E-02 0.368E-03 0.156E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.173E+01 0.107E+01 0.256E-12 0.114E-11 0.000E+00 0.753E+02 -.177E+01 -.109E+01 0.524E-03 0.334E-02 0.844E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49735 7.76676 0.68761 0.001331 0.006399 -0.003244
6.49883 9.75202 4.82039 -0.001944 0.005534 0.000515
0.74888 7.76756 2.09368 0.001626 0.005287 0.007459
0.75084 9.69920 3.44709 -0.003092 0.004137 0.000714
6.53992 13.69374 4.71390 0.002177 -0.041898 -0.017144
0.79057 13.60503 3.34698 -0.002976 -0.015989 0.000530
6.51032 11.60321 0.70149 0.009286 -0.001912 0.000846
6.46998 5.79619 4.78987 0.001142 0.003668 -0.003307
0.75966 11.60584 2.09331 -0.008882 -0.011250 -0.002290
0.72292 5.77965 3.40517 0.000529 0.002603 0.006467
2.64658 16.64011 5.65056 0.011811 0.064086 -0.160315
6.49667 7.78332 6.11508 0.001134 0.002262 -0.002550
6.50653 9.70166 10.17629 0.002508 0.010280 0.004663
0.75044 7.78578 7.51107 0.003616 0.005466 0.004533
0.75838 9.75933 8.80081 -0.001838 0.000102 -0.003635
6.51254 13.59837 10.28081 0.001943 -0.011967 0.006091
0.75680 13.69584 8.91161 -0.002828 -0.098665 0.066717
6.51177 11.74893 6.10384 -0.002844 -0.004822 -0.020004
6.46961 5.77730 10.21658 0.000607 0.001909 -0.006282
0.75612 11.75504 7.51274 -0.000651 -0.006136 0.013800
0.72248 5.79641 8.83200 0.000827 0.005073 0.002055
2.66441 7.76557 0.68817 -0.000641 0.001547 -0.003468
2.66888 9.75016 4.81775 0.003083 -0.011482 -0.007729
4.58067 7.76430 2.09159 0.002011 0.005938 0.008028
4.58555 9.69548 3.44367 -0.000259 0.010126 -0.001662
2.72447 13.64920 4.69158 -0.008442 -0.061969 -0.039188
4.63960 13.59746 3.32899 -0.001530 -0.005045 0.010701
2.67184 11.59662 0.71120 -0.000470 -0.010095 0.006271
2.63963 5.79443 4.78948 0.001656 0.004787 -0.003458
4.59642 11.59909 2.08393 0.010483 -0.005077 -0.010041
4.55487 5.77719 3.40335 0.001538 0.004204 0.003979
2.66689 7.78205 6.11448 -0.001948 -0.000379 -0.003196
2.67049 9.70074 10.17903 -0.000830 0.001781 0.004155
4.58171 7.78586 7.51353 0.001028 -0.003585 0.000499
4.58814 9.75619 8.80657 0.002827 -0.006392 0.000746
2.66094 13.58813 10.29749 0.012452 -0.009309 -0.015933
4.57313 13.64593 8.93829 0.015827 -0.081747 0.042148
2.67456 11.73776 6.11179 -0.000803 -0.022695 -0.015222
2.63705 5.77599 10.21755 0.000780 0.003164 -0.004790
4.59413 11.74074 7.50588 0.001458 -0.005523 0.023722
4.55334 5.79632 8.83331 0.001885 0.003579 0.001168
4.62594 16.65943 8.03041 0.097346 0.056130 0.079723
2.78247 15.01944 5.61320 -0.013399 0.099737 0.046862
0.85385 14.93152 2.30869 -0.006719 0.002978 -0.004479
2.55570 4.49919 5.86904 0.003374 0.001920 0.002579
0.63832 4.47145 2.34106 0.003184 -0.000074 -0.003047
2.76616 14.90690 0.49979 0.004962 0.008811 0.006816
0.86065 15.10270 8.04516 0.031505 0.017389 -0.035028
2.55372 4.46851 0.44512 0.003041 -0.001415 0.002518
0.63980 4.50455 7.74820 0.002949 -0.000152 -0.001787
6.45899 15.08625 5.60872 0.021460 0.054642 0.019959
4.70181 14.91436 2.28355 0.000779 0.004700 -0.003200
6.38665 4.50242 5.87106 0.002863 -0.001603 0.001974
4.47100 4.46820 2.34022 0.002406 -0.001045 -0.003255
6.60389 14.92339 0.48083 0.017780 0.011684 -0.006839
4.53608 15.03718 8.05149 -0.012396 0.063871 -0.041810
6.38703 4.47039 0.44476 0.002397 -0.001338 0.002615
4.47086 4.50504 7.74902 0.003728 -0.001393 -0.002611
0.08922 15.01909 1.65494 -0.000578 0.009446 0.001227
7.14761 4.41989 6.52319 0.001136 -0.001906 -0.001243
1.39700 4.38409 1.68876 0.000721 -0.000976 0.000190
2.00308 15.02254 1.14960 -0.008249 0.008511 0.010644
0.11703 15.73520 8.02717 -0.080844 0.076625 -0.007776
7.14512 4.38573 1.09828 0.000885 -0.001577 -0.000701
1.40111 4.42038 7.09690 0.001193 -0.001317 0.000350
7.20217 15.72480 5.61364 -0.030503 -0.009196 -0.008249
3.92655 15.01459 1.64292 0.001698 0.007591 0.004759
3.31610 4.41638 6.52159 0.001086 0.000115 -0.000857
5.22924 4.38221 1.68724 0.000660 -0.000947 0.000459
5.83862 15.02490 1.13487 -0.012897 0.002910 0.002020
3.31255 4.38225 1.09746 0.001154 -0.000941 -0.000387
5.23228 4.42211 7.09753 0.000868 -0.001849 0.000574
3.50929 18.35651 6.93739 -0.013070 0.018354 0.018893
3.58875 17.31992 6.87547 -0.033474 -0.028400 -0.059074
6.18774 17.02530 7.81980 -0.071391 -0.045299 -0.021340
2.99441 17.22954 4.20263 0.005487 -0.066530 0.140105
4.30875 17.25090 9.48046 -0.005981 -0.040030 -0.000297
1.07491 16.98385 5.81456 -0.010357 -0.037029 -0.005424
3.24569 20.09682 7.21941 0.040014 -0.000593 -0.040920
4.43607 20.14811 6.11211 -0.006404 0.062201 0.013711
-----------------------------------------------------------------------------------
total drift: -0.042440 -0.035533 -0.016085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4211062626 eV
energy without entropy= -444.4006847804 energy(sigma->0) = -444.41429910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.705 0.926 0.163 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.627 0.952 0.481 2.061
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 0.164 1.795
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 0.920 0.166 1.790
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 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
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 1.793
37 0.704 0.920 0.167 1.791
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 0.627 0.955 0.485 2.067
43 1.236 2.976 0.005 4.217
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 2.943 0.010 4.198
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 4.190
56 1.235 2.979 0.005 4.219
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 0.144
63 0.148 0.006 0.000 0.154
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.748 0.006 5.228
77 1.474 3.750 0.006 5.230
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 5.01 177.23
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 758.102
User time (sec): 755.958
System time (sec): 2.144
Elapsed time (sec): 758.267
Maximum memory used (kb): 1586436.
Average memory used (kb): N/A
Minor page faults: 177735
Major page faults: 0
Voluntary context switches: 8479