iterations/neb0_image08_iter1_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 07:51:32
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 2.37
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 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
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 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.655 0.518- 76 1.55 80 1.68 43 1.69 74 1.71 78 1.74
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 0.310 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 2.38
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.820- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 38 2.38 18 2.38 15 2.38 17 2.40
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 39 2.38 3 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.62 6 2.37 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.67 26 2.37 5 2.38 30 2.40
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 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 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 20 2.38 40 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- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.593 0.662 0.741- 77 1.60 75 1.60 56 1.66 74 1.68
43 0.321 0.589 0.530- 26 1.62 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 1.01 36 1.67
48 0.109 0.603 0.774- 63 0.89 17 1.60
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 0.871 0.592 0.538- 66 0.98 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
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 1.67
56 0.595 0.597 0.743- 37 1.63 42 1.66
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 1.01
63 0.098 0.626 0.713- 48 0.89
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.621 0.535- 51 0.98
67 0.515 0.596 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 0.444 0.748 0.645- 79 1.13
74 0.457 0.687 0.634- 42 1.68 11 1.71
75 0.792 0.680 0.722- 42 1.60
76 0.290 0.682 0.397- 11 1.55
77 0.542 0.680 0.877- 42 1.60
78 0.142 0.664 0.581- 11 1.74
79 0.435 0.792 0.663- 73 1.13
80 0.545 0.676 0.468- 11 1.68
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)
0.849378280 0.307932120 0.062356400
0.850064470 0.385353040 0.444247050
0.099296670 0.307639420 0.192422550
0.099607890 0.383567970 0.317658730
0.859789790 0.543019940 0.439638250
0.103022540 0.537692080 0.304695310
0.846946830 0.459111750 0.066609950
0.845770920 0.230016120 0.442240210
0.099223570 0.458619610 0.191978350
0.095532660 0.229235770 0.313670760
0.348867020 0.655164870 0.518388740
0.850057910 0.308280220 0.565013640
0.849453680 0.384668990 0.938907690
0.099645540 0.309529550 0.694772070
0.100605320 0.388172690 0.813088250
0.852666640 0.537649290 0.950717200
0.103832510 0.543041510 0.820299410
0.851448180 0.464445860 0.560361250
0.845743610 0.229253270 0.942519260
0.101207820 0.466386010 0.690550640
0.095936950 0.230453320 0.814929790
0.349462840 0.307964230 0.062513760
0.350205800 0.384644270 0.443508170
0.599519000 0.308166030 0.192457530
0.600545540 0.384216360 0.317788810
0.349658380 0.539966170 0.436211710
0.606008040 0.542970240 0.313504090
0.354050290 0.458857950 0.068817790
0.345362080 0.229635020 0.442133260
0.602042340 0.461646890 0.200029240
0.595598170 0.229732540 0.313887400
0.348917900 0.307800600 0.564771520
0.351345990 0.384804330 0.939524920
0.599346560 0.308686790 0.693500840
0.600300810 0.386795620 0.811905740
0.353843330 0.537165720 0.953420270
0.600530140 0.541481370 0.818880020
0.351176760 0.463095250 0.560756020
0.345908920 0.229290000 0.942702830
0.601355110 0.464953240 0.690538420
0.595763480 0.230008570 0.814667390
0.593054620 0.662392690 0.740711080
0.321403100 0.589130510 0.530123520
0.112996490 0.589657360 0.208764040
0.334677180 0.178059880 0.540351060
0.084421610 0.177480880 0.215966260
0.363275070 0.589563410 0.046640330
0.109048710 0.603117680 0.774258680
0.334725650 0.177777420 0.041043380
0.084920270 0.179882360 0.713959290
0.871316630 0.591518380 0.538030150
0.617897220 0.590895490 0.207815330
0.834429720 0.178577790 0.540831890
0.584862480 0.178062140 0.215906580
0.862035210 0.590192230 0.043643300
0.595218050 0.596832610 0.742869300
0.834730290 0.177749240 0.040884250
0.584608270 0.179206120 0.714361990
0.013016890 0.594314660 0.148954210
0.933589070 0.175301630 0.601031400
0.183378100 0.173938850 0.155819150
0.263216200 0.594122240 0.107037620
0.098393560 0.625974530 0.712672440
0.933672850 0.174139010 0.101050440
0.184374300 0.176066810 0.654127280
0.952588000 0.621427820 0.535163380
0.515235390 0.595545260 0.150402230
0.433621680 0.174727100 0.600663080
0.683839120 0.174439110 0.155786430
0.763096430 0.594209680 0.105690250
0.433733380 0.174262890 0.101177870
0.683905290 0.175699050 0.654299530
0.443666440 0.748256440 0.645448690
0.457376420 0.687040610 0.633811050
0.791758130 0.679887300 0.721967420
0.290371960 0.682185400 0.396647240
0.542448110 0.680267270 0.877444630
0.141772680 0.663723330 0.581381980
0.435148510 0.792163630 0.663293920
0.545179340 0.675530940 0.467635410
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)
0.84937828 0.30793212 0.06235640
0.85006447 0.38535304 0.44424705
0.09929667 0.30763942 0.19242255
0.09960789 0.38356797 0.31765873
0.85978979 0.54301994 0.43963825
0.10302254 0.53769208 0.30469531
0.84694683 0.45911175 0.06660995
0.84577092 0.23001612 0.44224021
0.09922357 0.45861961 0.19197835
0.09553266 0.22923577 0.31367076
0.34886702 0.65516487 0.51838874
0.85005791 0.30828022 0.56501364
0.84945368 0.38466899 0.93890769
0.09964554 0.30952955 0.69477207
0.10060532 0.38817269 0.81308825
0.85266664 0.53764929 0.95071720
0.10383251 0.54304151 0.82029941
0.85144818 0.46444586 0.56036125
0.84574361 0.22925327 0.94251926
0.10120782 0.46638601 0.69055064
0.09593695 0.23045332 0.81492979
0.34946284 0.30796423 0.06251376
0.35020580 0.38464427 0.44350817
0.59951900 0.30816603 0.19245753
0.60054554 0.38421636 0.31778881
0.34965838 0.53996617 0.43621171
0.60600804 0.54297024 0.31350409
0.35405029 0.45885795 0.06881779
0.34536208 0.22963502 0.44213326
0.60204234 0.46164689 0.20002924
0.59559817 0.22973254 0.31388740
0.34891790 0.30780060 0.56477152
0.35134599 0.38480433 0.93952492
0.59934656 0.30868679 0.69350084
0.60030081 0.38679562 0.81190574
0.35384333 0.53716572 0.95342027
0.60053014 0.54148137 0.81888002
0.35117676 0.46309525 0.56075602
0.34590892 0.22929000 0.94270283
0.60135511 0.46495324 0.69053842
0.59576348 0.23000857 0.81466739
0.59305462 0.66239269 0.74071108
0.32140310 0.58913051 0.53012352
0.11299649 0.58965736 0.20876404
0.33467718 0.17805988 0.54035106
0.08442161 0.17748088 0.21596626
0.36327507 0.58956341 0.04664033
0.10904871 0.60311768 0.77425868
0.33472565 0.17777742 0.04104338
0.08492027 0.17988236 0.71395929
0.87131663 0.59151838 0.53803015
0.61789722 0.59089549 0.20781533
0.83442972 0.17857779 0.54083189
0.58486248 0.17806214 0.21590658
0.86203521 0.59019223 0.04364330
0.59521805 0.59683261 0.74286930
0.83473029 0.17774924 0.04088425
0.58460827 0.17920612 0.71436199
0.01301689 0.59431466 0.14895421
0.93358907 0.17530163 0.60103140
0.18337810 0.17393885 0.15581915
0.26321620 0.59412224 0.10703762
0.09839356 0.62597453 0.71267244
0.93367285 0.17413901 0.10105044
0.18437430 0.17606681 0.65412728
0.95258800 0.62142782 0.53516338
0.51523539 0.59554526 0.15040223
0.43362168 0.17472710 0.60066308
0.68383912 0.17443911 0.15578643
0.76309643 0.59420968 0.10569025
0.43373338 0.17426289 0.10117787
0.68390529 0.17569905 0.65429953
0.44366644 0.74825644 0.64544869
0.45737642 0.68704061 0.63381105
0.79175813 0.67988730 0.72196742
0.29037196 0.68218540 0.39664724
0.54244811 0.68026727 0.87744463
0.14177268 0.66372333 0.58138198
0.43514851 0.79216363 0.66329392
0.54517934 0.67553094 0.46763541
position of ions in cartesian coordinates (Angst):
6.50887070 7.79875046 0.67577252
6.51412904 9.75952816 4.81442079
0.76092031 7.79133748 2.08533320
0.76330522 9.71431912 3.44255025
6.58865514 13.75263160 4.76447402
0.78947203 13.61769716 3.30206230
6.49023825 11.62755600 0.72186935
6.48122714 5.82543426 4.79267214
0.76036014 11.61509197 2.08051929
0.73207633 5.80567096 3.39933158
2.67340286 16.59283653 5.61791356
6.51407877 7.80756651 6.12319972
6.50944850 9.74220377 10.17518675
0.76359374 7.83920729 7.52942556
0.77094863 9.83093918 8.81164877
6.53406973 13.61661345 10.30316948
0.79567891 13.75317789 8.88979798
6.52473255 11.76264874 6.07278056
6.48101786 5.80611417 10.21432628
0.77556565 11.81178537 7.48367683
0.73517444 5.83650687 8.83160602
2.67796869 7.79956368 0.67747787
2.68366207 9.74157771 4.80641335
4.59417405 7.80467451 2.08571229
4.60204053 9.73074038 3.44395996
2.67946713 13.67529121 4.72733972
4.64390021 13.75137289 3.39752533
2.71312278 11.62112821 0.74579628
2.64654416 5.81578244 4.79151309
4.61351066 11.69176147 2.16776888
4.56412834 5.81825225 3.40167936
2.67379276 7.79541956 6.12057580
2.69239946 9.74563142 10.18187583
4.59285262 7.81786338 7.51564891
4.60016514 9.79606323 8.79883360
2.71153682 13.60436646 10.33246336
4.60192252 13.71366547 8.87441569
2.69110263 11.72844292 6.07705879
2.65073464 5.80704440 10.21631567
4.60824434 11.77549875 7.48354440
4.56539512 5.82524305 8.82876232
4.54463686 16.77588975 8.02727856
2.46294410 14.92043712 5.74508642
0.86590340 14.93378023 2.26243018
2.56466470 4.50958013 5.85592493
0.64693124 4.49491626 2.34048251
2.78381319 14.93140083 0.50545338
0.83565117 15.27467899 8.39084262
2.56503613 4.50242649 0.44479778
0.65075252 4.55573663 7.73736246
6.67698647 14.98091280 5.83077262
4.73500819 14.96513736 2.25214876
6.39431839 4.52269683 5.86113581
4.48185967 4.50963737 2.33983574
6.60586202 14.94732646 0.47297379
4.56121544 15.11550205 8.05066775
6.39662169 4.50171280 0.44307325
4.47991163 4.53861004 7.74172662
0.09974973 15.05173194 1.61425550
7.15418640 4.43972414 6.51353355
1.40524472 4.40521010 1.68865264
2.01705206 15.04685867 1.15999452
0.75399969 15.85355614 7.72341653
7.15482842 4.41027940 1.09510989
1.41287870 4.45910324 7.08894741
7.29977710 15.73840525 5.79970469
3.94830032 15.08289836 1.62994807
3.32288630 4.42517348 6.50954197
5.24032756 4.41787979 1.68829805
5.84768425 15.04907320 1.14539272
3.32374226 4.41341680 1.09649088
5.24083463 4.44978928 7.09081412
3.39986030 18.95049225 6.99489527
3.50492124 17.40012790 6.86877514
6.06732173 17.21896174 7.82414864
2.22514937 17.27716388 4.29856927
4.15683411 17.22858493 9.50909559
1.08641822 16.80958980 6.30058768
3.33458655 20.06249453 7.18828867
4.17776380 17.10863169 5.06788652
--------------------------------------------------------------------------------------------------------
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 2363
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2103785E+04 (-0.1161602E+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 = 24026.41985066
-Hartree energ DENC = -38191.42996156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75750636
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00425079
eigenvalues EBANDS = -542.04503250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.78546506 eV
energy without entropy = 2103.78971585 energy(sigma->0) = 2103.78688199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2241928E+04 (-0.2153111E+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 = 24026.41985066
-Hartree energ DENC = -38191.42996156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75750636
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00609505
eigenvalues EBANDS = -2783.98339473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.14255133 eV
energy without entropy = -138.14864638 energy(sigma->0) = -138.14458301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3267540E+03 (-0.3231458E+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 = 24026.41985066
-Hartree energ DENC = -38191.42996156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75750636
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01894776
eigenvalues EBANDS = -3110.71233039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.89652980 eV
energy without entropy = -464.87758204 energy(sigma->0) = -464.89021388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1251419E+02 (-0.1246413E+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 = 24026.41985066
-Hartree energ DENC = -38191.42996156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75750636
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01709453
eigenvalues EBANDS = -3123.22837157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.41071775 eV
energy without entropy = -477.39362322 energy(sigma->0) = -477.40501957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4736749E+00 (-0.4733858E+00)
number of electron 325.9999867 magnetization
augmentation part 12.2782456 magnetization
Broyden mixing:
rms(total) = 0.43284E+01 rms(broyden)= 0.43251E+01
rms(prec ) = 0.45150E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38191.42996156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75750636
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01706688
eigenvalues EBANDS = -3123.70207409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.88439261 eV
energy without entropy = -477.86732573 energy(sigma->0) = -477.87870365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3127210E+02 (-0.1458408E+02)
number of electron 325.9999911 magnetization
augmentation part 9.4361446 magnetization
Broyden mixing:
rms(total) = 0.27213E+01 rms(broyden)= 0.27190E+01
rms(prec ) = 0.27758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38598.83845623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30364880
PAW double counting = 20002.09102626 -19333.32176135
entropy T*S EENTRO = 0.00744683
eigenvalues EBANDS = -2705.15592607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61229688 eV
energy without entropy = -446.61974371 energy(sigma->0) = -446.61477916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7395916E+00 (-0.2503116E+01)
number of electron 325.9999889 magnetization
augmentation part 9.1732674 magnetization
Broyden mixing:
rms(total) = 0.13412E+01 rms(broyden)= 0.13388E+01
rms(prec ) = 0.14083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
1.2299 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38644.51651195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20802377
PAW double counting = 27146.55862531 -26477.69131308
entropy T*S EENTRO = -0.00710181
eigenvalues EBANDS = -2662.72615237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87270526 eV
energy without entropy = -445.86560345 energy(sigma->0) = -445.87033799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1768771E+00 (-0.7081888E+00)
number of electron 325.9999915 magnetization
augmentation part 9.0111263 magnetization
Broyden mixing:
rms(total) = 0.98049E+00 rms(broyden)= 0.97716E+00
rms(prec ) = 0.10545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
1.3428 1.2400 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38656.46415185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08071399
PAW double counting = 31284.24361545 -30615.14405306
entropy T*S EENTRO = 0.00446390
eigenvalues EBANDS = -2654.07189566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04958236 eV
energy without entropy = -446.05404626 energy(sigma->0) = -446.05107033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1890016E+01 (-0.2332761E+00)
number of electron 325.9999902 magnetization
augmentation part 9.2645809 magnetization
Broyden mixing:
rms(total) = 0.31227E+00 rms(broyden)= 0.31103E+00
rms(prec ) = 0.32492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.2402 1.0294 1.0294 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38667.30781008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27711289
PAW double counting = 33332.51823355 -32663.15678693
entropy T*S EENTRO = -0.05834130
eigenvalues EBANDS = -2642.73369977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15956677 eV
energy without entropy = -444.10122547 energy(sigma->0) = -444.14011967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5002742E-02 (-0.9575571E-01)
number of electron 325.9999899 magnetization
augmentation part 9.3332574 magnetization
Broyden mixing:
rms(total) = 0.16512E+00 rms(broyden)= 0.16455E+00
rms(prec ) = 0.17674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.3050 1.0279 1.0279 0.5218 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38695.53142847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96603190
PAW double counting = 35264.93428465 -34595.60254073
entropy T*S EENTRO = -0.07466026
eigenvalues EBANDS = -2617.15798147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16456951 eV
energy without entropy = -444.08990925 energy(sigma->0) = -444.13968276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2109288E-01 (-0.3052062E-01)
number of electron 325.9999907 magnetization
augmentation part 9.1889295 magnetization
Broyden mixing:
rms(total) = 0.18312E+00 rms(broyden)= 0.18185E+00
rms(prec ) = 0.20565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.2852 1.1912 1.0607 0.5630 0.6981 0.6981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38700.86674600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46506070
PAW double counting = 35441.61332412 -34772.37913070
entropy T*S EENTRO = -0.03931009
eigenvalues EBANDS = -2612.28058529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18566239 eV
energy without entropy = -444.14635230 energy(sigma->0) = -444.17255903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1066149E+00 (-0.1458122E+00)
number of electron 325.9999891 magnetization
augmentation part 9.3956932 magnetization
Broyden mixing:
rms(total) = 0.46647E+00 rms(broyden)= 0.46342E+00
rms(prec ) = 0.53058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.3214 1.3988 1.0469 1.0469 1.0361 0.4603 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.26064759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42409126
PAW double counting = 35273.53863513 -34604.20706760
entropy T*S EENTRO = -0.03435319
eigenvalues EBANDS = -2612.05466019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29227730 eV
energy without entropy = -444.25792411 energy(sigma->0) = -444.28082624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.7989818E-01 (-0.2364198E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1629946 magnetization
Broyden mixing:
rms(total) = 0.26170E+00 rms(broyden)= 0.25587E+00
rms(prec ) = 0.29307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.4103 2.4103 0.9280 0.9280 0.8694 0.8694 0.4884 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.01185544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59239374
PAW double counting = 35253.45207728 -34584.13074545
entropy T*S EENTRO = -0.02859787
eigenvalues EBANDS = -2612.38737625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21237912 eV
energy without entropy = -444.18378125 energy(sigma->0) = -444.20284650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2948036E-01 (-0.6466664E-02)
number of electron 325.9999904 magnetization
augmentation part 9.2178642 magnetization
Broyden mixing:
rms(total) = 0.89538E-01 rms(broyden)= 0.89324E-01
rms(prec ) = 0.10053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.5119 2.5119 0.9570 0.9570 0.8394 0.8394 0.5846 0.4821 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.78776748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.66046265
PAW double counting = 35115.80918435 -34446.43780091
entropy T*S EENTRO = -0.05149090
eigenvalues EBANDS = -2611.67721136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18289877 eV
energy without entropy = -444.13140787 energy(sigma->0) = -444.16573513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3454019E-02 (-0.2176877E-02)
number of electron 325.9999903 magnetization
augmentation part 9.2444966 magnetization
Broyden mixing:
rms(total) = 0.27972E-01 rms(broyden)= 0.27139E-01
rms(prec ) = 0.31138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.5525 2.5525 0.7950 0.7950 0.9646 0.9646 0.7020 0.7020 0.4859 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.21305506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69470212
PAW double counting = 35089.18726449 -34419.81115274
entropy T*S EENTRO = -0.05919908
eigenvalues EBANDS = -2611.27972936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17944475 eV
energy without entropy = -444.12024567 energy(sigma->0) = -444.15971172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1842319E-02 (-0.5434551E-03)
number of electron 325.9999903 magnetization
augmentation part 9.2422269 magnetization
Broyden mixing:
rms(total) = 0.23141E-01 rms(broyden)= 0.23132E-01
rms(prec ) = 0.26453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.7102 2.5889 0.9402 0.9402 1.0503 1.0503 0.8119 0.7126 0.7126 0.4836
0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.70865441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72679522
PAW double counting = 35079.64870126 -34410.27814053
entropy T*S EENTRO = -0.06002936
eigenvalues EBANDS = -2610.81168411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18128707 eV
energy without entropy = -444.12125770 energy(sigma->0) = -444.16127728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2856456E-02 (-0.7399834E-03)
number of electron 325.9999902 magnetization
augmentation part 9.2536358 magnetization
Broyden mixing:
rms(total) = 0.27355E-01 rms(broyden)= 0.27053E-01
rms(prec ) = 0.32139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.5176 2.5176 1.1783 1.1783 0.8855 0.8855 0.9765 0.9765 0.6586 0.6586
0.4828 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.86196698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75090879
PAW double counting = 35060.35657175 -34390.99530038
entropy T*S EENTRO = -0.06597329
eigenvalues EBANDS = -2610.67010828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18414352 eV
energy without entropy = -444.11817023 energy(sigma->0) = -444.16215243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7573013E-03 (-0.1303372E-03)
number of electron 325.9999902 magnetization
augmentation part 9.2506775 magnetization
Broyden mixing:
rms(total) = 0.15908E-01 rms(broyden)= 0.15901E-01
rms(prec ) = 0.18957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.8571 2.3402 1.8775 0.9354 0.9354 1.0109 1.0109 0.8819 0.8819 0.6920
0.4810 0.5840 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.67391680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75288652
PAW double counting = 35069.65480777 -34400.29474752
entropy T*S EENTRO = -0.06428470
eigenvalues EBANDS = -2610.86137096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18490082 eV
energy without entropy = -444.12061612 energy(sigma->0) = -444.16347259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1948593E-02 (-0.1195958E-03)
number of electron 325.9999903 magnetization
augmentation part 9.2440500 magnetization
Broyden mixing:
rms(total) = 0.75207E-02 rms(broyden)= 0.72483E-02
rms(prec ) = 0.92255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
2.8035 2.2766 2.2766 0.9270 0.9270 1.0621 1.0621 1.0162 1.0162 0.7180
0.7180 0.4827 0.6535 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.46389120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75960362
PAW double counting = 35061.75030960 -34392.39127732
entropy T*S EENTRO = -0.06195974
eigenvalues EBANDS = -2611.08135924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18684942 eV
energy without entropy = -444.12488967 energy(sigma->0) = -444.16619617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2051367E-02 (-0.6040959E-04)
number of electron 325.9999903 magnetization
augmentation part 9.2453193 magnetization
Broyden mixing:
rms(total) = 0.56473E-02 rms(broyden)= 0.56368E-02
rms(prec ) = 0.68282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
3.4047 2.3366 2.3366 1.2719 1.2719 0.9465 0.9465 0.9434 0.9434 0.7658
0.7658 0.7973 0.4824 0.6727 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38702.08799659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75244196
PAW double counting = 35056.76499983 -34387.40545430
entropy T*S EENTRO = -0.06183805
eigenvalues EBANDS = -2611.45277850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18890078 eV
energy without entropy = -444.12706273 energy(sigma->0) = -444.16828810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1847025E-02 (-0.4309262E-04)
number of electron 325.9999903 magnetization
augmentation part 9.2480191 magnetization
Broyden mixing:
rms(total) = 0.35945E-02 rms(broyden)= 0.35320E-02
rms(prec ) = 0.43031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
4.3102 2.5279 2.5279 1.3618 1.1860 1.1860 0.9594 0.9594 0.9493 0.9493
0.8536 0.7149 0.7149 0.4824 0.6315 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.96175232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75982403
PAW double counting = 35056.23385452 -34386.87491179
entropy T*S EENTRO = -0.06282214
eigenvalues EBANDS = -2611.58666497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19074781 eV
energy without entropy = -444.12792567 energy(sigma->0) = -444.16980710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8583765E-03 (-0.1642133E-04)
number of electron 325.9999903 magnetization
augmentation part 9.2482704 magnetization
Broyden mixing:
rms(total) = 0.34773E-02 rms(broyden)= 0.34740E-02
rms(prec ) = 0.40174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
4.8795 2.5896 2.5896 1.3270 1.3270 1.1058 1.1058 0.9285 0.9285 1.0939
1.0939 0.2725 0.8744 0.7108 0.7108 0.4824 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.74144169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75636856
PAW double counting = 35059.46417222 -34390.10402805
entropy T*S EENTRO = -0.06258232
eigenvalues EBANDS = -2611.80581977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19160619 eV
energy without entropy = -444.12902387 energy(sigma->0) = -444.17074541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3216516E-03 (-0.1614764E-04)
number of electron 325.9999903 magnetization
augmentation part 9.2463925 magnetization
Broyden mixing:
rms(total) = 0.40000E-02 rms(broyden)= 0.39529E-02
rms(prec ) = 0.45175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
6.0895 2.5510 2.5510 2.1500 1.1578 1.1578 0.9432 0.9432 0.9974 0.9974
0.2725 1.0857 1.0004 0.4824 0.7143 0.7143 0.8111 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.60863110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75472301
PAW double counting = 35062.11822112 -34392.75811560
entropy T*S EENTRO = -0.06175653
eigenvalues EBANDS = -2611.93809359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19192784 eV
energy without entropy = -444.13017130 energy(sigma->0) = -444.17134233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1679810E-03 (-0.8722173E-05)
number of electron 325.9999903 magnetization
augmentation part 9.2479518 magnetization
Broyden mixing:
rms(total) = 0.21147E-02 rms(broyden)= 0.20738E-02
rms(prec ) = 0.23815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
6.6054 2.6457 2.5222 2.5222 1.2448 1.2448 1.0310 1.0310 0.9325 0.9325
0.9952 0.9952 0.9066 0.9066 0.2725 0.7078 0.7078 0.4824 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.57558604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75580211
PAW double counting = 35063.79470394 -34394.43489084
entropy T*S EENTRO = -0.06240003
eigenvalues EBANDS = -2611.97144982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19209582 eV
energy without entropy = -444.12969578 energy(sigma->0) = -444.17129581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7861655E-04 (-0.2887005E-05)
number of electron 325.9999903 magnetization
augmentation part 9.2471513 magnetization
Broyden mixing:
rms(total) = 0.70084E-03 rms(broyden)= 0.69817E-03
rms(prec ) = 0.79703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
6.9618 2.9847 2.3427 2.3427 1.4282 1.4282 1.0201 1.0201 0.9237 0.9237
0.9988 0.9988 0.2725 0.9967 0.4824 0.7139 0.7139 0.8344 0.8344 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.54744804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75598610
PAW double counting = 35065.05106321 -34395.69159153
entropy T*S EENTRO = -0.06233516
eigenvalues EBANDS = -2611.99957388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19217443 eV
energy without entropy = -444.12983927 energy(sigma->0) = -444.17139605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3822563E-04 (-0.7789434E-06)
number of electron 325.9999903 magnetization
augmentation part 9.2467439 magnetization
Broyden mixing:
rms(total) = 0.85823E-03 rms(broyden)= 0.84669E-03
rms(prec ) = 0.97630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
7.1384 3.0814 2.3434 2.3434 1.7920 0.9966 0.9966 0.9271 0.9271 0.9825
0.9825 0.2725 1.0360 1.0360 0.4824 1.0197 1.0197 0.9438 0.7112 0.7112
0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.49176316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75435147
PAW double counting = 35064.72826421 -34395.36853532
entropy T*S EENTRO = -0.06216469
eigenvalues EBANDS = -2612.05409003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19221266 eV
energy without entropy = -444.13004797 energy(sigma->0) = -444.17149110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2463263E-04 (-0.2417254E-06)
number of electron 325.9999903 magnetization
augmentation part 9.2469804 magnetization
Broyden mixing:
rms(total) = 0.27784E-03 rms(broyden)= 0.27629E-03
rms(prec ) = 0.32330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
7.4069 3.1592 2.4378 2.4378 2.1477 1.0074 1.0074 1.1752 1.1752 0.9205
0.9205 1.0320 1.0320 1.1840 0.2725 0.4824 0.9749 0.8621 0.8621 0.7133
0.7133 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.46767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75395882
PAW double counting = 35064.23510819 -34394.87536254
entropy T*S EENTRO = -0.06222768
eigenvalues EBANDS = -2612.07776561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19223729 eV
energy without entropy = -444.13000961 energy(sigma->0) = -444.17149473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2338558E-04 (-0.9759858E-07)
number of electron 325.9999903 magnetization
augmentation part 9.2470528 magnetization
Broyden mixing:
rms(total) = 0.13061E-03 rms(broyden)= 0.12941E-03
rms(prec ) = 0.15734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.5737 3.3930 2.4576 2.3391 2.3391 1.6849 1.0110 1.0110 1.2984 0.9268
0.9268 1.0036 1.0036 1.1189 1.1189 0.2725 0.4824 0.8888 0.8888 0.8381
0.7126 0.7126 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.44207612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75380177
PAW double counting = 35063.87563268 -34394.51581772
entropy T*S EENTRO = -0.06223982
eigenvalues EBANDS = -2612.10328633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19226068 eV
energy without entropy = -444.13002086 energy(sigma->0) = -444.17151407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1079552E-04 (-0.9496590E-07)
number of electron 325.9999903 magnetization
augmentation part 9.2471654 magnetization
Broyden mixing:
rms(total) = 0.28094E-03 rms(broyden)= 0.27864E-03
rms(prec ) = 0.31557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
7.6891 3.7201 2.8149 2.4862 2.4862 1.4819 1.4819 1.0172 1.0172 1.1411
1.1411 0.9238 0.9238 1.0553 1.0553 0.2725 0.4824 0.8782 0.8782 0.7123
0.7123 0.8666 0.8666 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.42474718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75371134
PAW double counting = 35063.75393525 -34394.39406075
entropy T*S EENTRO = -0.06226807
eigenvalues EBANDS = -2612.12056693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19227147 eV
energy without entropy = -444.13000340 energy(sigma->0) = -444.17151545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5131336E-05 (-0.6632965E-07)
number of electron 325.9999903 magnetization
augmentation part 9.2471654 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24026.41985066
-Hartree energ DENC = -38701.41033532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75356761
PAW double counting = 35063.60038037 -34394.24047464
entropy T*S EENTRO = -0.06222090
eigenvalues EBANDS = -2612.13491860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19227660 eV
energy without entropy = -444.13005571 energy(sigma->0) = -444.17153631
--------------------------------------------------------------------------------------------------------
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 -89.8407 2 -89.8569 3 -89.8343 4 -89.8384 5 -89.9580
6 -89.9394 7 -89.7230 8 -90.1848 9 -89.7103 10 -90.1766
11 -90.1972 12 -89.8099 13 -89.8605 14 -89.8430 15 -89.9450
16 -90.1034 17 -90.1688 18 -89.8330 19 -90.1694 20 -89.8919
21 -90.1857 22 -89.8399 23 -89.8619 24 -89.8420 25 -89.8286
26 -90.0049 27 -90.0784 28 -89.7249 29 -90.1863 30 -89.7664
31 -90.1830 32 -89.8101 33 -89.8655 34 -89.8209 35 -89.9001
36 -90.0984 37 -90.2460 38 -89.8486 39 -90.1700 40 -89.8943
41 -90.1812 42 -90.4255 43 -76.6435 44 -76.8036 45 -76.9625
46 -76.9619 47 -76.7722 48 -76.5522 49 -76.9644 50 -76.9706
51 -76.4269 52 -76.9024 53 -76.9573 54 -76.9648 55 -76.7752
56 -76.6898 57 -76.9657 58 -76.9586 59 -39.9955 60 -40.2736
61 -40.3000 62 -39.8982 63 -41.5447 64 -40.2972 65 -40.2735
66 -40.0922 67 -40.0462 68 -40.2828 69 -40.2986 70 -39.8754
71 -40.2988 72 -40.2660 73 -36.4538 74 -68.8785 75 -80.5030
76 -79.9373 77 -80.5675 78 -79.7670 79 -77.3630 80 -80.3389
E-fermi : -0.8501 XC(G=0): -5.5296 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0762 2.00000
2 -24.9683 2.00000
3 -24.4487 2.00000
4 -23.9214 2.00000
5 -23.5250 2.00000
6 -21.7020 2.00000
7 -21.6703 2.00000
8 -21.6585 2.00000
9 -21.1737 2.00000
10 -21.1718 2.00000
11 -21.1700 2.00000
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13 -21.1396 2.00000
14 -21.1004 2.00000
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17 -20.7539 2.00000
18 -20.7343 2.00000
19 -20.7015 2.00000
20 -20.6742 2.00000
21 -20.6579 2.00000
22 -20.4602 2.00000
23 -15.7378 2.00000
24 -12.3621 2.00000
25 -11.7015 2.00000
26 -11.3818 2.00000
27 -11.2915 2.00000
28 -11.1195 2.00000
29 -10.9006 2.00000
30 -10.7418 2.00000
31 -10.6908 2.00000
32 -10.5631 2.00000
33 -10.4238 2.00000
34 -10.3546 2.00000
35 -10.2933 2.00000
36 -10.2501 2.00000
37 -10.1724 2.00000
38 -10.0841 2.00000
39 -10.0668 2.00000
40 -10.0394 2.00000
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48 -9.1524 2.00000
49 -9.0816 2.00000
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51 -8.8595 2.00000
52 -8.7311 2.00000
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55 -8.3588 2.00000
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62 -7.6259 2.00000
63 -7.6118 2.00000
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65 -7.1467 2.00000
66 -7.0742 2.00000
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68 -6.9336 2.00000
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70 -6.8848 2.00000
71 -6.8628 2.00000
72 -6.8204 2.00000
73 -6.8145 2.00000
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77 -6.3722 2.00000
78 -6.2778 2.00000
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80 -6.0676 2.00000
81 -5.9952 2.00000
82 -5.8604 2.00000
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84 -5.7600 2.00000
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86 -5.7024 2.00000
87 -5.6229 2.00000
88 -5.5704 2.00000
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91 -5.4092 2.00000
92 -5.2313 2.00000
93 -5.1833 2.00000
94 -5.0871 2.00000
95 -5.0016 2.00000
96 -4.9926 2.00000
97 -4.9852 2.00000
98 -4.9590 2.00000
99 -4.9253 2.00000
100 -4.8815 2.00000
101 -4.7891 2.00000
102 -4.7670 2.00000
103 -4.7370 2.00000
104 -4.7245 2.00000
105 -4.6903 2.00000
106 -4.6720 2.00000
107 -4.6243 2.00000
108 -4.6054 2.00000
109 -4.5737 2.00000
110 -4.5212 2.00000
111 -4.4566 2.00000
112 -4.4241 2.00000
113 -4.4082 2.00000
114 -4.3592 2.00000
115 -4.3062 2.00000
116 -4.2459 2.00000
117 -4.1375 2.00000
118 -4.1175 2.00000
119 -4.1111 2.00000
120 -4.0971 2.00000
121 -4.0407 2.00000
122 -3.9943 2.00000
123 -3.9471 2.00000
124 -3.8330 2.00000
125 -3.7949 2.00000
126 -3.7276 2.00000
127 -3.7001 2.00000
128 -3.6857 2.00000
129 -3.6260 2.00000
130 -3.5217 2.00000
131 -3.5000 2.00000
132 -3.4871 2.00000
133 -3.4423 2.00000
134 -3.4172 2.00000
135 -3.1948 2.00000
136 -3.1850 2.00000
137 -3.1558 2.00000
138 -2.6459 2.00000
139 -2.6232 2.00000
140 -2.5649 2.00000
141 -2.4355 2.00000
142 -2.3579 2.00000
143 -2.3318 2.00000
144 -2.3215 2.00000
145 -2.2997 2.00000
146 -2.2757 2.00000
147 -2.2430 2.00000
148 -2.2403 2.00000
149 -2.2108 2.00000
150 -2.1861 2.00000
151 -2.0818 2.00000
152 -2.0024 2.00000
153 -1.9593 2.00000
154 -1.9449 2.00000
155 -1.8539 2.00000
156 -1.7591 2.00000
157 -1.6120 2.00000
158 -1.6110 2.00000
159 -1.5566 2.00001
160 -1.4316 2.00031
161 -1.0730 2.06658
162 -0.9191 1.54731
163 -0.8353 0.87468
164 -0.5987 -0.07060
165 0.3132 -0.00000
166 0.6269 -0.00000
167 0.6398 -0.00000
168 0.6972 -0.00000
169 0.7022 -0.00000
170 0.7109 -0.00000
171 0.8777 -0.00000
172 0.9269 -0.00000
173 0.9657 -0.00000
174 0.9846 -0.00000
175 1.0747 -0.00000
176 1.1752 -0.00000
177 1.2353 -0.00000
178 1.3714 -0.00000
179 1.5742 -0.00000
180 1.6280 -0.00000
181 1.7026 -0.00000
182 1.7182 -0.00000
183 2.0566 -0.00000
184 2.0659 -0.00000
185 2.1371 -0.00000
186 2.2171 -0.00000
187 2.2209 -0.00000
188 2.2920 -0.00000
189 2.3953 -0.00000
190 2.4283 -0.00000
191 2.4666 -0.00000
192 2.4800 -0.00000
193 2.5104 -0.00000
194 2.5422 -0.00000
195 2.6129 -0.00000
196 2.7834 -0.00000
197 2.8092 -0.00000
198 2.8644 -0.00000
199 2.9996 -0.00000
200 3.0728 -0.00000
201 3.1601 -0.00000
202 3.1800 -0.00000
203 3.1891 -0.00000
204 3.2286 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0737 2.00000
2 -24.9690 2.00000
3 -24.4489 2.00000
4 -23.9212 2.00000
5 -23.5240 2.00000
6 -21.5459 2.00000
7 -21.5431 2.00000
8 -21.5232 2.00000
9 -21.5121 2.00000
10 -21.5101 2.00000
11 -21.4556 2.00000
12 -21.1374 2.00000
13 -21.0210 2.00000
14 -20.8546 2.00000
15 -20.8522 2.00000
16 -20.8157 2.00000
17 -20.8123 2.00000
18 -20.7511 2.00000
19 -20.7134 2.00000
20 -20.6743 2.00000
21 -20.6281 2.00000
22 -20.6059 2.00000
23 -15.7369 2.00000
24 -11.8396 2.00000
25 -11.8277 2.00000
26 -11.3151 2.00000
27 -11.1931 2.00000
28 -11.0307 2.00000
29 -10.9564 2.00000
30 -10.8596 2.00000
31 -10.8234 2.00000
32 -10.8017 2.00000
33 -10.6877 2.00000
34 -10.5594 2.00000
35 -10.5266 2.00000
36 -10.3505 2.00000
37 -10.3237 2.00000
38 -10.3014 2.00000
39 -10.2905 2.00000
40 -9.8345 2.00000
41 -9.7755 2.00000
42 -9.6767 2.00000
43 -9.6235 2.00000
44 -9.5775 2.00000
45 -9.5177 2.00000
46 -9.4083 2.00000
47 -9.3977 2.00000
48 -9.3827 2.00000
49 -9.3741 2.00000
50 -8.7486 2.00000
51 -8.6828 2.00000
52 -8.6677 2.00000
53 -8.4707 2.00000
54 -8.4586 2.00000
55 -8.3853 2.00000
56 -8.2737 2.00000
57 -8.0810 2.00000
58 -7.8561 2.00000
59 -7.8105 2.00000
60 -7.5342 2.00000
61 -7.5254 2.00000
62 -7.4634 2.00000
63 -7.4497 2.00000
64 -7.3479 2.00000
65 -7.2807 2.00000
66 -6.9709 2.00000
67 -6.8759 2.00000
68 -6.8510 2.00000
69 -6.8237 2.00000
70 -6.7888 2.00000
71 -6.6425 2.00000
72 -6.6336 2.00000
73 -6.4404 2.00000
74 -6.3705 2.00000
75 -6.1416 2.00000
76 -6.0865 2.00000
77 -6.0226 2.00000
78 -5.9546 2.00000
79 -5.9422 2.00000
80 -5.8911 2.00000
81 -5.8701 2.00000
82 -5.7942 2.00000
83 -5.7547 2.00000
84 -5.6154 2.00000
85 -5.5594 2.00000
86 -5.4948 2.00000
87 -5.4649 2.00000
88 -5.4511 2.00000
89 -5.4185 2.00000
90 -5.3955 2.00000
91 -5.3572 2.00000
92 -5.3416 2.00000
93 -5.2674 2.00000
94 -5.2149 2.00000
95 -5.1706 2.00000
96 -5.1176 2.00000
97 -5.0457 2.00000
98 -5.0342 2.00000
99 -5.0028 2.00000
100 -4.9684 2.00000
101 -4.9108 2.00000
102 -4.8906 2.00000
103 -4.8702 2.00000
104 -4.8157 2.00000
105 -4.7627 2.00000
106 -4.7001 2.00000
107 -4.6805 2.00000
108 -4.5959 2.00000
109 -4.5614 2.00000
110 -4.5394 2.00000
111 -4.5203 2.00000
112 -4.4895 2.00000
113 -4.4412 2.00000
114 -4.3582 2.00000
115 -4.3191 2.00000
116 -4.3082 2.00000
117 -4.2879 2.00000
118 -4.2214 2.00000
119 -4.1739 2.00000
120 -4.1238 2.00000
121 -4.0496 2.00000
122 -4.0028 2.00000
123 -3.9611 2.00000
124 -3.9511 2.00000
125 -3.9007 2.00000
126 -3.8758 2.00000
127 -3.8286 2.00000
128 -3.7872 2.00000
129 -3.7588 2.00000
130 -3.6529 2.00000
131 -3.6367 2.00000
132 -3.3855 2.00000
133 -3.3536 2.00000
134 -3.3411 2.00000
135 -3.3301 2.00000
136 -3.2596 2.00000
137 -3.2402 2.00000
138 -3.1918 2.00000
139 -3.0963 2.00000
140 -3.0794 2.00000
141 -3.0490 2.00000
142 -3.0106 2.00000
143 -2.9181 2.00000
144 -2.8978 2.00000
145 -2.6387 2.00000
146 -2.5689 2.00000
147 -2.3368 2.00000
148 -2.3291 2.00000
149 -2.2869 2.00000
150 -2.2191 2.00000
151 -2.1983 2.00000
152 -2.1739 2.00000
153 -2.1373 2.00000
154 -2.0344 2.00000
155 -2.0238 2.00000
156 -1.9013 2.00000
157 -1.8761 2.00000
158 -1.8379 2.00000
159 -1.8096 2.00000
160 -1.6994 2.00000
161 -1.6860 2.00000
162 -1.6104 2.00000
163 -1.5555 2.00001
164 -0.8359 0.87989
165 0.3805 -0.00000
166 0.4012 -0.00000
167 0.8422 -0.00000
168 0.8495 -0.00000
169 1.5197 -0.00000
170 1.5660 -0.00000
171 1.5845 -0.00000
172 1.6240 -0.00000
173 1.6517 -0.00000
174 1.6667 -0.00000
175 1.7737 -0.00000
176 1.7947 -0.00000
177 1.9582 -0.00000
178 1.9834 -0.00000
179 2.2000 -0.00000
180 2.2132 -0.00000
181 2.2428 -0.00000
182 2.2670 -0.00000
183 2.3538 -0.00000
184 2.3705 -0.00000
185 2.3752 -0.00000
186 2.3974 -0.00000
187 2.4059 -0.00000
188 2.4415 -0.00000
189 2.5760 -0.00000
190 2.6053 -0.00000
191 2.6403 -0.00000
192 2.6665 -0.00000
193 2.7881 -0.00000
194 2.8534 -0.00000
195 3.3066 -0.00000
196 3.3229 -0.00000
197 3.3956 -0.00000
198 3.4374 -0.00000
199 3.4837 -0.00000
200 3.4925 -0.00000
201 3.5205 -0.00000
202 3.5332 -0.00000
203 3.5923 -0.00000
204 3.6394 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0757 2.00000
2 -24.9679 2.00000
3 -24.4483 2.00000
4 -23.9210 2.00000
5 -23.5244 2.00000
6 -21.6853 2.00000
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10 -21.1719 2.00000
11 -21.1702 2.00000
12 -21.1648 2.00000
13 -21.1398 2.00000
14 -21.1005 2.00000
15 -21.0213 2.00000
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17 -20.7567 2.00000
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20 -20.6957 2.00000
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22 -20.4622 2.00000
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102 -4.8249 2.00000
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106 -4.6618 2.00000
107 -4.6246 2.00000
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115 -4.3102 2.00000
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120 -4.0270 2.00000
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127 -3.5406 2.00000
128 -3.4650 2.00000
129 -3.4492 2.00000
130 -3.4288 2.00000
131 -3.4090 2.00000
132 -3.3953 2.00000
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134 -3.2048 2.00000
135 -3.1685 2.00000
136 -3.1284 2.00000
137 -2.9669 2.00000
138 -2.9442 2.00000
139 -2.8496 2.00000
140 -2.7767 2.00000
141 -2.6994 2.00000
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soft charge-density along one line, 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 30166.65998-35822.39367 29682.08780 119.81455 -3.57830 17.38613
Hartree 34563.83194-29430.83872 33568.43042 47.18202 32.73454 27.06734
E(xc) -1328.95223 -1330.58932 -1328.35597 0.28825 -0.07353 -0.27354
Local -68993.89641 60986.19988-67464.86096 -163.61207 -39.31269 -53.02614
n-local 889.12390 908.99752 909.66828 -0.32606 -0.18917 3.58716
augment -22.01588 -20.59240 -24.66816 -0.49370 0.43735 1.12170
Kinetic 4579.88811 4545.14247 4506.00098 -5.64873 7.47609 5.76314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8039272 -19.5175934 -7.1409616 -2.7957446 -2.5057140 1.6257860
in kB -0.6123973 -14.8676672 -5.4396789 -2.1296785 -1.9087457 1.2384541
external PRESSURE = -6.9732478 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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0.403E+02 -.879E+02 0.310E+02 -.454E+02 0.890E+02 -.354E+02 0.510E+01 -.105E+01 0.445E+01 -.599E-04 0.316E-03 -.135E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 0.112E-05 -.610E-04 -.169E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.246E-04 -.157E-03 -.192E-04
0.396E+02 -.855E+02 -.283E+02 -.445E+02 0.865E+02 0.326E+02 0.495E+01 -.102E+01 -.433E+01 0.605E-04 0.337E-03 -.387E-06
0.151E+02 -.122E+03 0.266E+02 -.166E+02 0.134E+03 -.396E+02 0.994E+00 -.759E+01 0.832E+01 0.194E-03 0.540E-03 -.198E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 0.177E-04 -.152E-03 0.290E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 0.168E-04 -.613E-04 -.810E-05
-.264E+02 -.123E+03 0.222E+02 0.315E+02 0.129E+03 -.223E+02 -.498E+01 -.631E+01 0.448E-01 -.416E-04 0.474E-03 0.102E-03
0.383E+02 -.853E+02 0.290E+02 -.436E+02 0.863E+02 -.334E+02 0.525E+01 -.104E+01 0.429E+01 -.442E-04 0.351E-03 0.289E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.111E+03 0.360E+02 -.528E+01 0.828E+00 -.470E+01 0.111E-04 -.666E-04 -.868E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 0.169E-04 -.158E-03 -.168E-04
0.320E+02 -.847E+02 -.317E+02 -.367E+02 0.856E+02 0.360E+02 0.476E+01 -.910E+00 -.433E+01 -.206E-04 0.325E-03 0.852E-05
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.143E-04 -.156E-03 0.266E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 0.881E-05 -.611E-04 -.836E-05
0.102E+01 -.822E+02 0.442E+01 -.109E+01 0.819E+02 -.455E+01 -.159E+00 0.306E+01 0.615E+00 0.936E-04 -.943E-03 -.966E-04
0.207E+02 -.586E+03 -.845E+02 -.268E+02 0.600E+03 0.839E+02 0.535E+01 -.130E+02 0.279E+01 0.125E-02 0.231E-03 -.799E-03
-.211E+03 -.814E+03 -.685E+02 0.256E+03 0.829E+03 0.626E+02 -.450E+02 -.145E+02 0.581E+01 -.291E-02 0.171E-02 -.214E-02
0.140E+03 -.847E+03 0.377E+03 -.154E+03 0.872E+03 -.420E+03 0.114E+02 -.246E+02 0.400E+02 0.280E-02 0.120E-02 0.366E-02
0.521E+02 -.803E+03 -.329E+03 -.638E+02 0.818E+03 0.373E+03 0.115E+02 -.148E+02 -.441E+02 -.104E-02 0.158E-02 -.429E-02
0.201E+03 -.766E+03 -.290E+02 -.227E+03 0.778E+03 0.385E+02 0.257E+02 -.115E+02 -.948E+01 0.312E-02 0.276E-02 0.995E-03
0.190E+02 -.804E+03 -.391E+02 -.212E+02 0.836E+03 0.445E+02 0.234E+01 -.356E+02 -.598E+01 0.208E-03 -.370E-02 -.497E-03
-.281E+03 -.743E+03 0.266E+03 0.312E+03 0.758E+03 -.281E+03 -.278E+02 -.163E+02 0.139E+02 -.198E-02 0.230E-02 0.730E-02
-----------------------------------------------------------------------------------------------
-.884E+02 0.736E+02 0.354E+02 0.568E-13 -.102E-11 -.568E-13 0.884E+02 -.736E+02 -.354E+02 0.217E-02 0.395E-01 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50887 7.79875 0.67577 0.005289 0.001586 0.028014
6.51413 9.75953 4.81442 -0.000805 0.005329 0.004641
0.76092 7.79134 2.08533 0.005369 -0.000972 -0.018758
0.76331 9.71432 3.44255 -0.001002 0.014992 -0.003468
6.58866 13.75263 4.76447 0.035343 -0.295000 -0.383472
0.78947 13.61770 3.30206 -0.008598 -0.081350 0.188570
6.49024 11.62756 0.72187 0.026314 0.027004 0.001381
6.48123 5.82543 4.79267 0.002645 -0.002535 -0.013963
0.76036 11.61509 2.08052 0.009279 0.013336 -0.007133
0.73208 5.80567 3.39933 -0.001681 -0.005283 0.011736
2.67340 16.59284 5.61791 -1.802275 0.271004 1.662114
6.51408 7.80757 6.12320 -0.002159 -0.005878 0.020764
6.50945 9.74220 10.17519 -0.020083 0.001728 0.002300
0.76359 7.83921 7.52943 0.003263 0.007090 -0.031927
0.77095 9.83094 8.81165 0.007047 -0.000655 0.010830
6.53407 13.61661 10.30317 -0.013997 -0.055380 -0.166822
0.79568 13.75318 8.88980 -0.028640 -0.111780 0.164319
6.52473 11.76265 6.07278 -0.014821 -0.007449 -0.014423
6.48102 5.80611 10.21433 0.003713 -0.003087 -0.010361
0.77557 11.81179 7.48368 -0.015827 0.036422 -0.006512
0.73517 5.83651 8.83161 0.000664 -0.011633 0.015722
2.67797 7.79956 0.67748 0.002614 0.004150 0.028073
2.68366 9.74158 4.80641 -0.002043 0.016070 -0.021591
4.59417 7.80467 2.08571 0.000445 0.009542 -0.028994
4.60204 9.73074 3.44396 0.000706 0.009674 0.012055
2.67947 13.67529 4.72734 0.022491 -0.662900 -0.685283
4.64390 13.75137 3.39753 0.084282 -0.395988 0.116825
2.71312 11.62113 0.74580 -0.017543 0.024647 0.013520
2.64654 5.81578 4.79151 0.000147 0.000552 -0.019760
4.61351 11.69176 2.16777 -0.024402 -0.007936 0.019448
4.56413 5.81825 3.40168 0.008485 -0.009497 0.019503
2.67379 7.79542 6.12058 0.002060 0.007252 0.027826
2.69240 9.74563 10.18188 0.010109 0.004358 0.001024
4.59285 7.81786 7.51565 0.004763 0.000500 -0.022341
4.60017 9.79606 8.79883 -0.004790 0.014215 0.020450
2.71154 13.60437 10.33246 -0.055633 -0.040739 -0.181224
4.60192 13.71367 8.87442 0.049279 -0.218680 0.239637
2.69110 11.72844 6.07706 0.041012 -0.006617 0.005007
2.65073 5.80704 10.21632 0.007249 -0.004756 -0.016209
4.60824 11.77550 7.48354 -0.000369 0.003501 0.017268
4.56540 5.82524 8.82876 -0.002304 -0.003510 0.011416
4.54464 16.77589 8.02728 0.939699 -0.503362 0.768224
2.46294 14.92044 5.74509 0.983608 1.259240 -0.107342
0.86590 14.93378 2.26243 0.018365 0.054226 -0.039666
2.56466 4.50958 5.85592 0.000654 -0.000812 0.002683
0.64693 4.49492 2.34048 -0.000021 -0.001485 -0.004005
2.78381 14.93140 0.50545 0.034060 0.068000 0.068000
0.83565 15.27468 8.39084 0.635871 -3.847365 4.854554
2.56504 4.50243 0.44480 -0.001090 -0.000455 0.003115
0.65075 4.55574 7.73736 -0.001236 0.006414 -0.006049
6.67699 14.98091 5.83077 -0.161202 0.155121 0.250813
4.73501 14.96514 2.25215 -0.055889 0.239559 0.083842
6.39432 4.52270 5.86114 0.001049 -0.000904 0.000570
4.48186 4.50964 2.33984 0.000581 0.001949 -0.001407
6.60586 14.94733 0.47297 -0.034018 0.058660 0.083932
4.56122 15.11550 8.05067 -0.105322 0.382793 -0.200032
6.39662 4.50171 0.44307 0.000102 0.002420 0.002630
4.47991 4.53861 7.74173 -0.000543 -0.001703 -0.005611
0.09975 15.05173 1.61426 0.000788 -0.005427 0.008884
7.15419 4.43972 6.51353 0.001685 -0.000187 -0.000528
1.40524 4.40521 1.68865 0.003210 -0.001894 0.000016
2.01705 15.04686 1.15999 -0.010957 -0.009194 -0.009361
0.75400 15.85356 7.72342 -0.521090 3.819039 -4.755842
7.15483 4.41028 1.09511 0.003385 -0.003183 -0.000929
1.41288 4.45910 7.08895 0.002013 -0.002796 0.001729
7.29978 15.73841 5.79970 0.158948 0.174143 -0.069534
3.94830 15.08290 1.62995 -0.044311 -0.012506 -0.044772
3.32289 4.42517 6.50954 0.005869 -0.001433 -0.000149
5.24033 4.41788 1.68830 0.002303 -0.001462 -0.001222
5.84768 15.04907 1.14539 0.061517 -0.001292 -0.063680
3.32374 4.41342 1.09649 0.000329 0.000184 -0.000342
5.24083 4.44979 7.09081 0.002752 -0.004516 0.000405
3.39986 18.95049 6.99490 -0.230345 2.780845 0.482782
3.50492 17.40013 6.86878 -0.744752 0.975937 2.166219
6.06732 17.21896 7.82415 -0.204441 0.029844 -0.099649
2.22515 17.27716 4.29857 -2.289980 0.407209 -2.548806
4.15683 17.22858 9.50910 -0.143174 0.055960 -0.085546
1.08642 16.80959 6.30059 0.144802 -0.063452 0.014604
3.33459 20.06249 7.18829 0.202291 -3.209278 -0.541072
4.17776 17.10863 5.06789 3.028893 -1.340163 -1.217658
-----------------------------------------------------------------------------------
total drift: 0.031166 0.004594 0.078470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1922766049 eV
energy without entropy= -444.1300557066 energy(sigma->0) = -444.17153631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.176 1.805
6 0.710 0.926 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.609 0.950 0.520 2.079
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.907 0.153 1.777
17 0.703 0.906 0.190 1.799
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.934 0.180 1.822
27 0.711 0.911 0.153 1.775
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.709
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.154 1.780
37 0.706 0.905 0.174 1.786
38 0.726 0.923 0.056 1.706
39 0.706 0.918 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 0.958 0.484 2.073
43 1.247 2.949 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.233 3.038 0.009 4.281
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.958 0.009 4.209
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.173 0.009 0.001 0.183
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.104 0.004 0.000 0.108
74 1.024 2.070 0.008 3.102
75 1.474 3.748 0.006 5.228
76 1.474 3.781 0.007 5.262
77 1.475 3.746 0.006 5.227
78 1.470 3.747 0.003 5.221
79 1.475 3.686 0.004 5.164
80 1.488 3.706 0.006 5.200
--------------------------------------------------
tot 61.83 110.50 5.11 177.45
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): 823.260
User time (sec): 821.384
System time (sec): 1.876
Elapsed time (sec): 823.514
Maximum memory used (kb): 1588668.
Average memory used (kb): N/A
Minor page faults: 173646
Major page faults: 0
Voluntary context switches: 11219