./iterations/neb0_image01_iter57_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 20:57:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.97 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.579 0.796 0.563- 79 1.62
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)
0.847928200 0.306709000 0.063426670
0.848046250 0.385089990 0.444822480
0.097767450 0.306735620 0.193275920
0.097924680 0.383020290 0.318088500
0.853480020 0.540660690 0.435071090
0.102952490 0.537124010 0.308704060
0.849857710 0.458211100 0.064668840
0.844348480 0.228875950 0.441987280
0.098997450 0.458232210 0.193143320
0.094381110 0.228216650 0.314237420
0.345187920 0.656962770 0.521190370
0.847849520 0.307346940 0.564247910
0.849128070 0.383145380 0.939071510
0.098040820 0.307471180 0.693131170
0.098961140 0.385377240 0.812054220
0.850160590 0.536928460 0.948832250
0.098903580 0.540625200 0.822620590
0.849712790 0.463882120 0.563169720
0.844300700 0.228124940 0.942689710
0.098668270 0.464110500 0.693262690
0.094337520 0.228892220 0.814941010
0.347725150 0.306636190 0.063500430
0.348279020 0.384965720 0.444508910
0.597806620 0.306616800 0.193094460
0.598385040 0.382919770 0.317719830
0.355318070 0.538809870 0.432744770
0.605607530 0.536866480 0.307148120
0.348636100 0.457852140 0.065765800
0.344513290 0.228823560 0.441949660
0.600100680 0.457998070 0.192083120
0.594438310 0.228134710 0.314069230
0.348055850 0.307303360 0.564155970
0.348490940 0.383047540 0.939316800
0.597944160 0.307419990 0.693312480
0.598777230 0.385178570 0.812645710
0.347544510 0.536489100 0.950311040
0.597175020 0.538614100 0.824977260
0.348992240 0.463333050 0.563913570
0.344180600 0.228075710 0.942793010
0.599493360 0.463483660 0.692714480
0.594260800 0.228879830 0.815050860
0.603478200 0.657757040 0.741263160
0.362134420 0.592981670 0.518048800
0.111335350 0.589583550 0.213072200
0.333604820 0.177674430 0.541552880
0.083384680 0.176564770 0.216013810
0.360971710 0.588624950 0.046204830
0.111418130 0.596427980 0.742536690
0.333335930 0.176442530 0.041060950
0.083581660 0.177869040 0.714952710
0.842888920 0.595643440 0.517654360
0.613620210 0.588950760 0.210809000
0.833504200 0.177773700 0.541725580
0.583506110 0.176441160 0.215949960
0.861787630 0.589352880 0.044314950
0.592057770 0.593648420 0.743019690
0.833545570 0.176518420 0.041022300
0.583521810 0.177878220 0.715032640
0.011578640 0.593063910 0.152754140
0.932811030 0.174509280 0.601890590
0.182373320 0.173106790 0.155810750
0.261381080 0.593214440 0.106182900
0.014741490 0.621330370 0.740848330
0.932477890 0.173169430 0.101319380
0.182920210 0.174536080 0.654852980
0.939770330 0.620978330 0.517720940
0.512386400 0.592902490 0.151754670
0.432834710 0.174390550 0.601753530
0.682459370 0.173042810 0.155704470
0.761824870 0.593296280 0.104651110
0.432346440 0.173039700 0.101266820
0.682873820 0.174596840 0.654916870
0.457512450 0.724730420 0.640398120
0.467565240 0.683892550 0.634597230
0.806790650 0.672115720 0.721235780
0.390817810 0.680366760 0.388205400
0.562233810 0.681016380 0.875204920
0.140077900 0.670349830 0.535981470
0.424547170 0.793566490 0.665396880
0.579381630 0.795895220 0.563157250
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)
0.84792820 0.30670900 0.06342667
0.84804625 0.38508999 0.44482248
0.09776745 0.30673562 0.19327592
0.09792468 0.38302029 0.31808850
0.85348002 0.54066069 0.43507109
0.10295249 0.53712401 0.30870406
0.84985771 0.45821110 0.06466884
0.84434848 0.22887595 0.44198728
0.09899745 0.45823221 0.19314332
0.09438111 0.22821665 0.31423742
0.34518792 0.65696277 0.52119037
0.84784952 0.30734694 0.56424791
0.84912807 0.38314538 0.93907151
0.09804082 0.30747118 0.69313117
0.09896114 0.38537724 0.81205422
0.85016059 0.53692846 0.94883225
0.09890358 0.54062520 0.82262059
0.84971279 0.46388212 0.56316972
0.84430070 0.22812494 0.94268971
0.09866827 0.46411050 0.69326269
0.09433752 0.22889222 0.81494101
0.34772515 0.30663619 0.06350043
0.34827902 0.38496572 0.44450891
0.59780662 0.30661680 0.19309446
0.59838504 0.38291977 0.31771983
0.35531807 0.53880987 0.43274477
0.60560753 0.53686648 0.30714812
0.34863610 0.45785214 0.06576580
0.34451329 0.22882356 0.44194966
0.60010068 0.45799807 0.19208312
0.59443831 0.22813471 0.31406923
0.34805585 0.30730336 0.56415597
0.34849094 0.38304754 0.93931680
0.59794416 0.30741999 0.69331248
0.59877723 0.38517857 0.81264571
0.34754451 0.53648910 0.95031104
0.59717502 0.53861410 0.82497726
0.34899224 0.46333305 0.56391357
0.34418060 0.22807571 0.94279301
0.59949336 0.46348366 0.69271448
0.59426080 0.22887983 0.81505086
0.60347820 0.65775704 0.74126316
0.36213442 0.59298167 0.51804880
0.11133535 0.58958355 0.21307220
0.33360482 0.17767443 0.54155288
0.08338468 0.17656477 0.21601381
0.36097171 0.58862495 0.04620483
0.11141813 0.59642798 0.74253669
0.33333593 0.17644253 0.04106095
0.08358166 0.17786904 0.71495271
0.84288892 0.59564344 0.51765436
0.61362021 0.58895076 0.21080900
0.83350420 0.17777370 0.54172558
0.58350611 0.17644116 0.21594996
0.86178763 0.58935288 0.04431495
0.59205777 0.59364842 0.74301969
0.83354557 0.17651842 0.04102230
0.58352181 0.17787822 0.71503264
0.01157864 0.59306391 0.15275414
0.93281103 0.17450928 0.60189059
0.18237332 0.17310679 0.15581075
0.26138108 0.59321444 0.10618290
0.01474149 0.62133037 0.74084833
0.93247789 0.17316943 0.10131938
0.18292021 0.17453608 0.65485298
0.93977033 0.62097833 0.51772094
0.51238640 0.59290249 0.15175467
0.43283471 0.17439055 0.60175353
0.68245937 0.17304281 0.15570447
0.76182487 0.59329628 0.10465111
0.43234644 0.17303970 0.10126682
0.68287382 0.17459684 0.65491687
0.45751245 0.72473042 0.64039812
0.46756524 0.68389255 0.63459723
0.80679065 0.67211572 0.72123578
0.39081781 0.68036676 0.38820540
0.56223381 0.68101638 0.87520492
0.14007790 0.67034983 0.53598147
0.42454717 0.79356649 0.66539688
0.57938163 0.79589522 0.56315725
position of ions in cartesian coordinates (Angst):
6.49775859 7.76777348 0.68737131
6.49866322 9.75286610 4.82065687
0.74920175 7.76844766 2.09458140
0.75040662 9.70044847 3.44720778
6.54030274 13.69288077 4.71497852
0.78893523 13.60331010 3.34550616
6.51254462 11.60474596 0.70083303
6.47032684 5.79655808 4.78993107
0.75862736 11.60528060 2.09314438
0.72325188 5.77986052 3.40547262
2.64520955 16.63837051 5.64827555
6.49715566 7.78393007 6.11490131
6.50695331 9.70361652 10.17696211
0.75129661 7.78707660 7.51164270
0.75834911 9.76014106 8.80044272
6.51486562 13.59835756 10.28274179
0.75790802 13.69198194 8.91495322
6.51143408 11.74837135 6.10321668
6.46996069 5.77753786 10.21617349
0.75610482 11.75415535 7.51306802
0.72291785 5.79697014 8.83172761
2.66465260 7.76592948 0.68817067
2.66889696 9.74971882 4.81725863
4.58105191 7.76543840 2.09261487
4.58548440 9.69790268 3.44321240
2.72283790 13.64600653 4.68976759
4.64083106 13.59678785 3.32864403
2.67163330 11.59565487 0.71272107
2.64003979 5.79523125 4.78952337
4.59863152 11.59935072 2.08165471
4.55524021 5.77778529 3.40364990
2.66718678 7.78282636 6.11390493
2.67052092 9.70113861 10.17962038
4.58210589 7.78578015 7.51360761
4.58848979 9.75510950 8.80685285
2.66326833 13.58723024 10.29876782
4.57621190 13.64104842 8.94049306
2.67436243 11.73446549 6.11127798
2.63749036 5.77629105 10.21729298
4.59397757 11.73827987 7.50712693
4.55387994 5.79665635 8.83291808
4.62451379 16.65848635 8.03326159
2.77507227 15.01797237 5.61422954
0.85317392 14.93191090 2.30911883
2.55644710 4.49981815 5.86894936
0.63898514 4.47171468 2.34099782
2.76616231 14.90763321 0.50073376
0.85380827 15.10525431 8.04706317
2.55438657 4.46861880 0.44498819
0.64049462 4.50474688 7.74812841
6.45914208 15.08538489 5.60995489
4.70223303 14.91588474 2.28459194
6.38722604 4.50233228 5.87082096
4.47146567 4.46858411 2.34030586
6.60396479 14.92606891 0.48025264
4.53699790 15.03485861 8.05229757
6.38754306 4.47054081 0.44456933
4.47158598 4.50497938 7.74899463
0.08872828 15.02005520 1.65543633
7.14822420 4.41965693 6.52284482
1.39754499 4.38413718 1.68856161
2.00298935 15.02386755 1.15073169
0.11296551 15.73593722 8.02876597
7.14567132 4.38572362 1.09802446
1.40173586 4.42033567 7.09681201
7.20155402 15.72702138 5.61067643
3.92646822 15.01596704 1.64460482
3.31685567 4.41664995 6.52135946
5.22975440 4.38251681 1.68740982
5.83794016 15.02594025 1.13413129
3.31311400 4.38243805 1.09745486
5.23293037 4.42187449 7.09750440
3.50596366 18.35466756 6.94016093
3.58299919 17.32039950 6.87729518
6.18251743 17.02213715 7.81621967
2.99487596 17.23110464 4.20708285
4.30845391 17.24755704 9.48482327
1.07343096 16.97741386 5.80857055
3.25334742 20.09802364 7.21107899
4.43985937 20.15700152 6.10308154
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4217 (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) : 0.2088269E+04 (-0.1160638E+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 = 21727.38678287
-Hartree energ DENC = -35911.17940350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69099986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00330487
eigenvalues EBANDS = -537.71971524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.26932176 eV
energy without entropy = 2088.26601688 energy(sigma->0) = 2088.26822013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229553E+04 (-0.2142106E+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 = 21727.38678287
-Hartree energ DENC = -35911.17940350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69099986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00655376
eigenvalues EBANDS = -2767.27593697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28365109 eV
energy without entropy = -141.29020485 energy(sigma->0) = -141.28583568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205664E+03 (-0.3169662E+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 = 21727.38678287
-Hartree energ DENC = -35911.17940350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69099986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00318181
eigenvalues EBANDS = -3087.83256327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85001296 eV
energy without entropy = -461.84683115 energy(sigma->0) = -461.84895235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1350508E+02 (-0.1328132E+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 = 21727.38678287
-Hartree energ DENC = -35911.17940350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69099986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00449669
eigenvalues EBANDS = -3101.33633056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35509512 eV
energy without entropy = -475.35059844 energy(sigma->0) = -475.35359623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4919300E+00 (-0.4916209E+00)
number of electron 325.9999877 magnetization
augmentation part 12.3750177 magnetization
Broyden mixing:
rms(total) = 0.43497E+01 rms(broyden)= 0.43466E+01
rms(prec ) = 0.45590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -35911.17940350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69099986
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00696391
eigenvalues EBANDS = -3101.82579335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84702513 eV
energy without entropy = -475.84006122 energy(sigma->0) = -475.84470383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1707948E+02 (-0.2406441E+02)
number of electron 325.9999863 magnetization
augmentation part 7.8921074 magnetization
Broyden mixing:
rms(total) = 0.41068E+01 rms(broyden)= 0.41049E+01
rms(prec ) = 0.44986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5407
0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36294.78929495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16424575
PAW double counting = 19957.75954458 -19289.44975725
entropy T*S EENTRO = 0.05186783
eigenvalues EBANDS = -2721.77280862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.76754558 eV
energy without entropy = -458.81941341 energy(sigma->0) = -458.78483486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8829243E+01 (-0.4160004E+01)
number of electron 325.9999907 magnetization
augmentation part 9.4042101 magnetization
Broyden mixing:
rms(total) = 0.19838E+01 rms(broyden)= 0.19814E+01
rms(prec ) = 0.20812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.1540 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36336.35006288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54170716
PAW double counting = 23608.58432448 -22938.20530661
entropy T*S EENTRO = -0.02942935
eigenvalues EBANDS = -2671.74819223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.93830235 eV
energy without entropy = -449.90887299 energy(sigma->0) = -449.92849256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4500941E+01 (-0.8242913E+00)
number of electron 325.9999904 magnetization
augmentation part 9.5245948 magnetization
Broyden mixing:
rms(total) = 0.11460E+01 rms(broyden)= 0.11459E+01
rms(prec ) = 0.12480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
0.4310 0.9314 2.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36379.28477455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08081190
PAW double counting = 29044.81102429 -28375.17041566
entropy T*S EENTRO = -0.00919216
eigenvalues EBANDS = -2628.13347212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43736122 eV
energy without entropy = -445.42816906 energy(sigma->0) = -445.43429716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1223994E+01 (-0.2679700E+01)
number of electron 325.9999883 magnetization
augmentation part 8.8886369 magnetization
Broyden mixing:
rms(total) = 0.10111E+01 rms(broyden)= 0.10033E+01
rms(prec ) = 0.10510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.0116 0.9617 0.4024 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36415.14316411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58778035
PAW double counting = 34759.71083253 -34091.19693809
entropy T*S EENTRO = 0.02785858
eigenvalues EBANDS = -2598.91638173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66135538 eV
energy without entropy = -446.68921396 energy(sigma->0) = -446.67064157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5311713E+00 (-0.1520453E+00)
number of electron 325.9999884 magnetization
augmentation part 8.8526610 magnetization
Broyden mixing:
rms(total) = 0.91155E+00 rms(broyden)= 0.91129E+00
rms(prec ) = 0.95907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
1.7769 0.9723 0.4401 0.8253 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36415.09608247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71716391
PAW double counting = 34890.35639547 -34221.64371046
entropy T*S EENTRO = 0.02835514
eigenvalues EBANDS = -2598.76096273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13018405 eV
energy without entropy = -446.15853919 energy(sigma->0) = -446.13963577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1183197E+01 (-0.1696811E+00)
number of electron 325.9999886 magnetization
augmentation part 8.9620482 magnetization
Broyden mixing:
rms(total) = 0.58591E+00 rms(broyden)= 0.58564E+00
rms(prec ) = 0.62417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
1.6624 1.6624 1.3491 0.8854 0.4490 0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36408.69552487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83389728
PAW double counting = 33996.23013952 -33326.76852173
entropy T*S EENTRO = 0.00326916
eigenvalues EBANDS = -2603.81890336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94698691 eV
energy without entropy = -444.95025607 energy(sigma->0) = -444.94807663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2348790E+00 (-0.5500661E+00)
number of electron 325.9999908 magnetization
augmentation part 9.6444629 magnetization
Broyden mixing:
rms(total) = 0.11327E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.12385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
2.3487 1.0912 1.0912 0.8390 0.8390 0.4218 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36418.04485446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83807979
PAW double counting = 33877.90373802 -33207.97647018
entropy T*S EENTRO = -0.03400890
eigenvalues EBANDS = -2594.66724929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71210794 eV
energy without entropy = -444.67809905 energy(sigma->0) = -444.70077164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1807159E+00 (-0.8863464E+00)
number of electron 325.9999888 magnetization
augmentation part 9.0127351 magnetization
Broyden mixing:
rms(total) = 0.37274E+00 rms(broyden)= 0.35223E+00
rms(prec ) = 0.39166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
2.3733 1.1486 1.1486 0.7443 0.7443 0.4529 0.5594 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36419.17068584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94820828
PAW double counting = 34673.30259556 -34003.65867459
entropy T*S EENTRO = 0.00577518
eigenvalues EBANDS = -2594.22726769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53139203 eV
energy without entropy = -444.53716721 energy(sigma->0) = -444.53331709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1525916E-01 (-0.1198355E-01)
number of electron 325.9999888 magnetization
augmentation part 8.9921696 magnetization
Broyden mixing:
rms(total) = 0.34192E+00 rms(broyden)= 0.34103E+00
rms(prec ) = 0.38174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
2.3382 1.1685 1.1685 0.7683 0.7683 0.7486 0.7486 0.4185 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36421.92529877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91143562
PAW double counting = 34684.67235086 -34015.02475247
entropy T*S EENTRO = 0.02068251
eigenvalues EBANDS = -2591.43920770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51613287 eV
energy without entropy = -444.53681538 energy(sigma->0) = -444.52302704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1232825E+00 (-0.2044870E-02)
number of electron 325.9999891 magnetization
augmentation part 9.0971803 magnetization
Broyden mixing:
rms(total) = 0.12393E+00 rms(broyden)= 0.12262E+00
rms(prec ) = 0.13794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
2.3779 1.5292 1.5292 0.9381 0.9381 0.7635 0.7635 0.5776 0.4266 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36426.25641558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92454131
PAW double counting = 34684.79851979 -34015.11796529
entropy T*S EENTRO = -0.02881587
eigenvalues EBANDS = -2586.98137182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39285037 eV
energy without entropy = -444.36403451 energy(sigma->0) = -444.38324508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1016593E-01 (-0.1297686E-02)
number of electron 325.9999892 magnetization
augmentation part 9.1217538 magnetization
Broyden mixing:
rms(total) = 0.79509E-01 rms(broyden)= 0.79044E-01
rms(prec ) = 0.87907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.5862 1.7712 1.7712 0.9971 0.9971 0.7998 0.7998 0.7019 0.7019 0.4256
0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36430.61946367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02910687
PAW double counting = 34764.92868224 -34095.27740146
entropy T*S EENTRO = -0.02822408
eigenvalues EBANDS = -2582.70437328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40301630 eV
energy without entropy = -444.37479222 energy(sigma->0) = -444.39360827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1216057E-01 (-0.1091413E-01)
number of electron 325.9999894 magnetization
augmentation part 9.1750428 magnetization
Broyden mixing:
rms(total) = 0.75187E-01 rms(broyden)= 0.73338E-01
rms(prec ) = 0.80729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.4944 2.1059 1.5391 1.5391 0.9386 0.9386 0.8238 0.8238 0.6049 0.6049
0.4253 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36437.88660393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20703127
PAW double counting = 34873.31873229 -34203.70186704
entropy T*S EENTRO = -0.01995717
eigenvalues EBANDS = -2575.60116938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41517687 eV
energy without entropy = -444.39521971 energy(sigma->0) = -444.40852448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3718636E-02 (-0.4263280E-03)
number of electron 325.9999893 magnetization
augmentation part 9.1602082 magnetization
Broyden mixing:
rms(total) = 0.36631E-01 rms(broyden)= 0.36628E-01
rms(prec ) = 0.40578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.6098 1.8237 1.5499 1.5499 1.0023 1.0023 0.8258 0.8258 0.6689 0.6043
0.6043 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36439.11196161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23117295
PAW double counting = 34881.82325886 -34212.22090836
entropy T*S EENTRO = -0.01865062
eigenvalues EBANDS = -2574.39046379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41889551 eV
energy without entropy = -444.40024488 energy(sigma->0) = -444.41267863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8997427E-04 (-0.1634629E-03)
number of electron 325.9999893 magnetization
augmentation part 9.1518344 magnetization
Broyden mixing:
rms(total) = 0.17881E-01 rms(broyden)= 0.17804E-01
rms(prec ) = 0.20091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.4891 2.0047 1.5366 1.5366 1.3363 0.9650 0.9650 1.1161 0.7696 0.7696
0.6088 0.6088 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36439.86296098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26046090
PAW double counting = 34898.11207365 -34228.52090729
entropy T*S EENTRO = -0.01941394
eigenvalues EBANDS = -2573.65671495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41880553 eV
energy without entropy = -444.39939160 energy(sigma->0) = -444.41233422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1167673E-02 (-0.6284879E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1442204 magnetization
Broyden mixing:
rms(total) = 0.47831E-02 rms(broyden)= 0.43772E-02
rms(prec ) = 0.53100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.6218 2.1996 1.7052 1.7052 1.3235 1.3235 0.8939 0.8939 0.9506 0.7791
0.7791 0.6067 0.6067 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36440.86323471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28311959
PAW double counting = 34903.96427007 -34234.37749752
entropy T*S EENTRO = -0.02059671
eigenvalues EBANDS = -2572.67469100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41997321 eV
energy without entropy = -444.39937650 energy(sigma->0) = -444.41310764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1073951E-02 (-0.3029295E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1468453 magnetization
Broyden mixing:
rms(total) = 0.83753E-02 rms(broyden)= 0.83689E-02
rms(prec ) = 0.94410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
3.1259 2.5587 1.8271 1.8271 1.2122 1.2122 0.8634 0.8634 0.9830 0.9830
0.7749 0.7749 0.6109 0.6109 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36441.43859377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28778905
PAW double counting = 34896.84758691 -34227.25716473
entropy T*S EENTRO = -0.02011365
eigenvalues EBANDS = -2572.10920803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42104716 eV
energy without entropy = -444.40093351 energy(sigma->0) = -444.41434261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9174789E-03 (-0.1719772E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1483598 magnetization
Broyden mixing:
rms(total) = 0.10530E-01 rms(broyden)= 0.10525E-01
rms(prec ) = 0.11678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.9981 2.4042 1.8707 1.8707 1.2884 1.1582 1.1582 0.9664 0.9664 0.7862
0.7862 0.8642 0.8642 0.6094 0.6094 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36442.33231352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29519491
PAW double counting = 34894.43914368 -34224.85132308
entropy T*S EENTRO = -0.01989993
eigenvalues EBANDS = -2571.22142377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42196464 eV
energy without entropy = -444.40206470 energy(sigma->0) = -444.41533133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1715780E-03 (-0.1566031E-04)
number of electron 325.9999893 magnetization
augmentation part 9.1442515 magnetization
Broyden mixing:
rms(total) = 0.23440E-02 rms(broyden)= 0.21325E-02
rms(prec ) = 0.24767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
3.0032 2.2782 1.7598 1.7598 1.8590 1.0205 1.0205 0.9395 0.9395 1.0076
1.0076 0.9287 0.7769 0.7769 0.6097 0.6097 0.4254 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36442.47369379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29827758
PAW double counting = 34896.19127378 -34226.60674547
entropy T*S EENTRO = -0.02080390
eigenvalues EBANDS = -2571.07910149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42213622 eV
energy without entropy = -444.40133231 energy(sigma->0) = -444.41520158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4425056E-03 (-0.5596223E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1440771 magnetization
Broyden mixing:
rms(total) = 0.14548E-02 rms(broyden)= 0.14495E-02
rms(prec ) = 0.17035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
3.2954 2.5350 2.5350 1.7975 1.7975 1.1398 1.1398 0.9997 0.9997 1.0109
0.9282 0.9244 0.9244 0.7901 0.7901 0.3377 0.4254 0.6096 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36442.89779838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30362331
PAW double counting = 34899.15004766 -34229.56655555
entropy T*S EENTRO = -0.02076894
eigenvalues EBANDS = -2570.65978390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42257872 eV
energy without entropy = -444.40180978 energy(sigma->0) = -444.41565574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4234584E-03 (-0.6393879E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1425482 magnetization
Broyden mixing:
rms(total) = 0.27097E-02 rms(broyden)= 0.26932E-02
rms(prec ) = 0.29275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
4.3673 2.5585 1.9282 1.9282 1.7630 1.7630 0.9841 0.9841 1.1315 1.1315
0.8967 0.8967 0.9098 0.9098 0.7777 0.7777 0.3377 0.4254 0.6095 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.42236802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30897579
PAW double counting = 34901.38877522 -34231.80649601
entropy T*S EENTRO = -0.02103393
eigenvalues EBANDS = -2570.13951229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42300218 eV
energy without entropy = -444.40196825 energy(sigma->0) = -444.41599087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1385424E-03 (-0.1713799E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1439562 magnetization
Broyden mixing:
rms(total) = 0.99851E-03 rms(broyden)= 0.97049E-03
rms(prec ) = 0.10825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
5.5221 2.7682 2.3769 1.8436 1.8436 1.0603 1.0603 1.1671 1.1671 0.9635
0.9635 1.1277 1.1277 0.7817 0.7817 0.3377 0.4254 0.9639 0.6094 0.6094
0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.64416753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30731175
PAW double counting = 34899.31616491 -34229.73279777
entropy T*S EENTRO = -0.02076813
eigenvalues EBANDS = -2569.91754103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42314072 eV
energy without entropy = -444.40237259 energy(sigma->0) = -444.41621801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.4323226E-04 (-0.1418357E-05)
number of electron 325.9999893 magnetization
augmentation part 9.1435324 magnetization
Broyden mixing:
rms(total) = 0.13110E-02 rms(broyden)= 0.13038E-02
rms(prec ) = 0.14080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
5.6240 2.7462 2.0582 2.0582 1.7597 1.7597 1.0437 1.0437 1.1461 1.1461
0.9535 0.9535 0.9360 0.9360 0.7813 0.7813 0.3377 0.4254 0.6094 0.6094
0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.70785123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30687657
PAW double counting = 34898.00130763 -34228.41749433
entropy T*S EENTRO = -0.02091724
eigenvalues EBANDS = -2569.85376244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42318395 eV
energy without entropy = -444.40226671 energy(sigma->0) = -444.41621154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1538125E-04 (-0.4456830E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1440694 magnetization
Broyden mixing:
rms(total) = 0.63047E-03 rms(broyden)= 0.62242E-03
rms(prec ) = 0.67253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
6.0619 2.6255 2.5557 2.5557 1.7486 1.7486 1.0425 1.0425 1.1497 1.1497
0.9467 0.9467 1.0849 1.0849 0.7822 0.7822 0.3377 0.4254 0.9017 0.9017
0.6093 0.6093 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.71530339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30588918
PAW double counting = 34897.05150529 -34227.46690504
entropy T*S EENTRO = -0.02080614
eigenvalues EBANDS = -2569.84623631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42319933 eV
energy without entropy = -444.40239320 energy(sigma->0) = -444.41626396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2586242E-04 (-0.9547535E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1445835 magnetization
Broyden mixing:
rms(total) = 0.14120E-02 rms(broyden)= 0.14069E-02
rms(prec ) = 0.15601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
6.2263 2.7750 2.5967 2.5967 1.7897 1.7897 1.2013 1.2013 1.0490 1.0490
1.3359 0.9485 0.9485 0.3377 0.4254 0.7820 0.7820 0.6093 0.6093 0.8810
0.8810 0.9046 0.7794 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.74286944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30519582
PAW double counting = 34896.30442435 -34226.71872397
entropy T*S EENTRO = -0.02071435
eigenvalues EBANDS = -2569.81919468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42322520 eV
energy without entropy = -444.40251085 energy(sigma->0) = -444.41632042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7192437E-05 (-0.1882046E-06)
number of electron 325.9999893 magnetization
augmentation part 9.1445835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21727.38678287
-Hartree energ DENC = -36443.74962608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30529481
PAW double counting = 34896.32469063 -34226.73917424
entropy T*S EENTRO = -0.02079026
eigenvalues EBANDS = -2569.81228433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42323239 eV
energy without entropy = -444.40244213 energy(sigma->0) = -444.41630230
--------------------------------------------------------------------------------------------------------
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 -89.5826 2 -89.6308 3 -89.5826 4 -89.5962 5 -89.7203
6 -89.7419 7 -89.4559 8 -89.9270 9 -89.4617 10 -89.9194
11 -90.5502 12 -89.5568 13 -89.5975 14 -89.5586 15 -89.6353
16 -89.7210 17 -89.7270 18 -89.5707 19 -89.9189 20 -89.5756
21 -89.9276 22 -89.5796 23 -89.6377 24 -89.5809 25 -89.5959
26 -89.8699 27 -89.6964 28 -89.4383 29 -89.9280 30 -89.4429
31 -89.9183 32 -89.5598 33 -89.5961 34 -89.5604 35 -89.6406
36 -89.6822 37 -89.8561 38 -89.5977 39 -89.9179 40 -89.5992
41 -89.9266 42 -90.5394 43 -76.5809 44 -76.5928 45 -76.7202
46 -76.7253 47 -76.5215 48 -76.3227 49 -76.7247 50 -76.7219
51 -76.3116 52 -76.5357 53 -76.7189 54 -76.7230 55 -76.5548
56 -76.5601 57 -76.7250 58 -76.7192 59 -39.8107 60 -40.0268
61 -40.0583 62 -39.7507 63 -40.2825 64 -40.0572 65 -40.0302
66 -40.1685 67 -39.7203 68 -40.0305 69 -40.0574 70 -39.7193
71 -40.0582 72 -40.0269 73 -38.6661 74 -68.4610 75 -80.9095
76 -80.5820 77 -80.5903 78 -80.9682 79 -80.0042 80 -79.7632
E-fermi : -0.5365 XC(G=0): -5.5700 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2615 2.00000
2 -25.2127 2.00000
3 -24.6228 2.00000
4 -24.6119 2.00000
5 -24.1959 2.00000
6 -21.4608 2.00000
7 -21.4176 2.00000
8 -21.3542 2.00000
9 -20.9346 2.00000
10 -20.9293 2.00000
11 -20.9285 2.00000
12 -20.9245 2.00000
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14 -20.7886 2.00000
15 -20.7544 2.00000
16 -20.7195 2.00000
17 -20.6294 2.00000
18 -20.5965 2.00000
19 -20.5556 2.00000
20 -20.4885 2.00000
21 -20.4274 2.00000
22 -20.2146 2.00000
23 -16.4960 2.00000
24 -12.1090 2.00000
25 -11.4423 2.00000
26 -11.1195 2.00000
27 -11.0344 2.00000
28 -10.7365 2.00000
29 -10.7208 2.00000
30 -10.4854 2.00000
31 -10.4175 2.00000
32 -10.2222 2.00000
33 -10.1943 2.00000
34 -10.0846 2.00000
35 -10.0676 2.00000
36 -9.9793 2.00000
37 -9.9758 2.00000
38 -9.8367 2.00000
39 -9.8049 2.00000
40 -9.7868 2.00000
41 -9.5096 2.00000
42 -9.4710 2.00000
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48 -8.9045 2.00000
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50 -8.6831 2.00000
51 -8.6217 2.00000
52 -8.4907 2.00000
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55 -8.1470 2.00000
56 -8.0340 2.00000
57 -7.9219 2.00000
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62 -7.4401 2.00000
63 -7.3742 2.00000
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65 -7.1173 2.00000
66 -7.0511 2.00000
67 -6.9863 2.00000
68 -6.8807 2.00000
69 -6.8790 2.00000
70 -6.7889 2.00000
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72 -6.6670 2.00000
73 -6.6033 2.00000
74 -6.5862 2.00000
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78 -6.3418 2.00000
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80 -6.0959 2.00000
81 -6.0349 2.00000
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84 -5.7759 2.00000
85 -5.6076 2.00000
86 -5.5763 2.00000
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91 -5.3197 2.00000
92 -5.2308 2.00000
93 -5.2044 2.00000
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95 -5.0485 2.00000
96 -4.9198 2.00000
97 -4.9079 2.00000
98 -4.8232 2.00000
99 -4.7648 2.00000
100 -4.7480 2.00000
101 -4.7464 2.00000
102 -4.7309 2.00000
103 -4.5835 2.00000
104 -4.5591 2.00000
105 -4.5022 2.00000
106 -4.4548 2.00000
107 -4.4408 2.00000
108 -4.4166 2.00000
109 -4.4087 2.00000
110 -4.3788 2.00000
111 -4.3402 2.00000
112 -4.3172 2.00000
113 -4.3113 2.00000
114 -4.2696 2.00000
115 -4.2231 2.00000
116 -4.1869 2.00000
117 -4.1561 2.00000
118 -4.1511 2.00000
119 -4.0904 2.00000
120 -3.9717 2.00000
121 -3.9369 2.00000
122 -3.9134 2.00000
123 -3.8444 2.00000
124 -3.8414 2.00000
125 -3.7621 2.00000
126 -3.5361 2.00000
127 -3.4884 2.00000
128 -3.4690 2.00000
129 -3.4600 2.00000
130 -3.3758 2.00000
131 -3.3099 2.00000
132 -3.2803 2.00000
133 -3.2304 2.00000
134 -3.2117 2.00000
135 -3.1972 2.00000
136 -2.9430 2.00000
137 -2.9054 2.00000
138 -2.5394 2.00000
139 -2.4230 2.00000
140 -2.3938 2.00000
141 -2.3159 2.00000
142 -2.3099 2.00000
143 -2.2140 2.00000
144 -2.1854 2.00000
145 -2.0890 2.00000
146 -2.0780 2.00000
147 -2.0624 2.00000
148 -2.0428 2.00000
149 -1.9990 2.00000
150 -1.9908 2.00000
151 -1.9680 2.00000
152 -1.9134 2.00000
153 -1.8593 2.00000
154 -1.8365 2.00000
155 -1.7111 2.00000
156 -1.6932 2.00000
157 -1.5483 2.00000
158 -1.5363 2.00000
159 -1.4111 2.00000
160 -1.1964 2.00003
161 -1.0068 2.00438
162 -0.7393 2.05301
163 -0.4616 0.41278
164 -0.4225 0.18783
165 0.5560 -0.00000
166 0.8817 -0.00000
167 0.8869 -0.00000
168 0.9487 -0.00000
169 0.9538 -0.00000
170 0.9577 -0.00000
171 1.1272 -0.00000
172 1.1574 -0.00000
173 1.1841 -0.00000
174 1.2438 -0.00000
175 1.2915 -0.00000
176 1.4589 -0.00000
177 1.4735 -0.00000
178 1.6219 -0.00000
179 1.7716 -0.00000
180 1.8115 -0.00000
181 1.9409 -0.00000
182 1.9440 -0.00000
183 2.3153 -0.00000
184 2.3218 -0.00000
185 2.3972 -0.00000
186 2.4731 -0.00000
187 2.4774 -0.00000
188 2.5145 -0.00000
189 2.6424 -0.00000
190 2.6913 -0.00000
191 2.7004 -0.00000
192 2.7339 -0.00000
193 2.7650 -0.00000
194 2.7739 -0.00000
195 2.7864 -0.00000
196 3.0586 -0.00000
197 3.0669 -0.00000
198 3.1405 -0.00000
199 3.2254 -0.00000
200 3.4111 -0.00000
201 3.4204 -0.00000
202 3.4256 -0.00000
203 3.4510 -0.00000
204 3.4527 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2587 2.00000
2 -25.2141 2.00000
3 -24.6222 2.00000
4 -24.6114 2.00000
5 -24.1952 2.00000
6 -21.3033 2.00000
7 -21.3019 2.00000
8 -21.2703 2.00000
9 -21.2688 2.00000
10 -21.1929 2.00000
11 -21.1711 2.00000
12 -20.9342 2.00000
13 -20.7076 2.00000
14 -20.6531 2.00000
15 -20.6089 2.00000
16 -20.6079 2.00000
17 -20.5880 2.00000
18 -20.5688 2.00000
19 -20.5674 2.00000
20 -20.5536 2.00000
21 -20.3904 2.00000
22 -20.3530 2.00000
23 -16.4955 2.00000
24 -11.5857 2.00000
25 -11.5727 2.00000
26 -10.9940 2.00000
27 -10.9444 2.00000
28 -10.7820 2.00000
29 -10.6877 2.00000
30 -10.5841 2.00000
31 -10.5662 2.00000
32 -10.5398 2.00000
33 -10.4048 2.00000
34 -10.3402 2.00000
35 -10.2634 2.00000
36 -10.1263 2.00000
37 -10.0635 2.00000
38 -10.0315 2.00000
39 -9.9927 2.00000
40 -9.5963 2.00000
41 -9.5714 2.00000
42 -9.4294 2.00000
43 -9.3723 2.00000
44 -9.3017 2.00000
45 -9.2412 2.00000
46 -9.1394 2.00000
47 -9.1366 2.00000
48 -9.1017 2.00000
49 -9.0603 2.00000
50 -8.5839 2.00000
51 -8.4607 2.00000
52 -8.4055 2.00000
53 -8.2053 2.00000
54 -8.2018 2.00000
55 -8.1196 2.00000
56 -8.0504 2.00000
57 -7.9821 2.00000
58 -7.8225 2.00000
59 -7.6122 2.00000
60 -7.3655 2.00000
61 -7.3271 2.00000
62 -7.2743 2.00000
63 -7.2675 2.00000
64 -7.1794 2.00000
65 -7.1493 2.00000
66 -7.1243 2.00000
67 -6.9979 2.00000
68 -6.9059 2.00000
69 -6.8784 2.00000
70 -6.6223 2.00000
71 -6.5977 2.00000
72 -6.5145 2.00000
73 -6.4244 2.00000
74 -6.4007 2.00000
75 -6.2961 2.00000
76 -6.1510 2.00000
77 -5.9665 2.00000
78 -5.8411 2.00000
79 -5.8104 2.00000
80 -5.7891 2.00000
81 -5.7471 2.00000
82 -5.7306 2.00000
83 -5.6488 2.00000
84 -5.6383 2.00000
85 -5.6002 2.00000
86 -5.5041 2.00000
87 -5.4377 2.00000
88 -5.4130 2.00000
89 -5.2479 2.00000
90 -5.2125 2.00000
91 -5.2013 2.00000
92 -5.1815 2.00000
93 -5.1207 2.00000
94 -5.1087 2.00000
95 -5.0999 2.00000
96 -4.9687 2.00000
97 -4.9433 2.00000
98 -4.9226 2.00000
99 -4.8926 2.00000
100 -4.8400 2.00000
101 -4.7772 2.00000
102 -4.7561 2.00000
103 -4.7320 2.00000
104 -4.6942 2.00000
105 -4.6632 2.00000
106 -4.6374 2.00000
107 -4.5663 2.00000
108 -4.5111 2.00000
109 -4.4418 2.00000
110 -4.3779 2.00000
111 -4.3561 2.00000
112 -4.3357 2.00000
113 -4.3142 2.00000
114 -4.3024 2.00000
115 -4.2514 2.00000
116 -4.2179 2.00000
117 -4.2091 2.00000
118 -4.1157 2.00000
119 -4.0892 2.00000
120 -4.0453 2.00000
121 -3.9845 2.00000
122 -3.9623 2.00000
123 -3.8587 2.00000
124 -3.8136 2.00000
125 -3.7320 2.00000
126 -3.7014 2.00000
127 -3.6551 2.00000
128 -3.6458 2.00000
129 -3.5826 2.00000
130 -3.5700 2.00000
131 -3.4498 2.00000
132 -3.4044 2.00000
133 -3.2338 2.00000
134 -3.2006 2.00000
135 -3.1147 2.00000
136 -3.0895 2.00000
137 -3.0141 2.00000
138 -3.0109 2.00000
139 -2.8569 2.00000
140 -2.8382 2.00000
141 -2.8288 2.00000
142 -2.7864 2.00000
143 -2.6709 2.00000
144 -2.6258 2.00000
145 -2.5362 2.00000
146 -2.4679 2.00000
147 -2.4007 2.00000
148 -2.3145 2.00000
149 -2.1695 2.00000
150 -2.0795 2.00000
151 -2.0765 2.00000
152 -1.9800 2.00000
153 -1.9666 2.00000
154 -1.9334 2.00000
155 -1.9204 2.00000
156 -1.7902 2.00000
157 -1.7803 2.00000
158 -1.6988 2.00000
159 -1.6732 2.00000
160 -1.6173 2.00000
161 -1.6033 2.00000
162 -1.4651 2.00000
163 -1.4534 2.00000
164 -0.4603 0.40413
165 0.6198 -0.00000
166 0.6272 -0.00000
167 1.0943 -0.00000
168 1.0959 -0.00000
169 1.7966 -0.00000
170 1.8078 -0.00000
171 1.8548 -0.00000
172 1.8621 -0.00000
173 1.8833 -0.00000
174 1.8898 -0.00000
175 2.0403 -0.00000
176 2.0458 -0.00000
177 2.2392 -0.00000
178 2.2516 -0.00000
179 2.4319 -0.00000
180 2.4434 -0.00000
181 2.5100 -0.00000
182 2.5145 -0.00000
183 2.6120 -0.00000
184 2.6240 -0.00000
185 2.6319 -0.00000
186 2.6482 -0.00000
187 2.6493 -0.00000
188 2.6631 -0.00000
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192 2.8972 -0.00000
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196 3.5914 -0.00000
197 3.6599 -0.00000
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200 3.7426 -0.00000
201 3.7552 -0.00000
202 3.7617 -0.00000
203 3.8700 -0.00000
204 3.8805 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2608 2.00000
2 -25.2120 2.00000
3 -24.6224 2.00000
4 -24.6117 2.00000
5 -24.1957 2.00000
6 -21.4441 2.00000
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10 -20.9288 2.00000
11 -20.9281 2.00000
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20 -20.4666 2.00000
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106 -4.5317 2.00000
107 -4.5180 2.00000
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114 -4.2650 2.00000
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120 -4.0515 2.00000
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125 -3.3951 2.00000
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128 -3.3248 2.00000
129 -3.2121 2.00000
130 -3.2014 2.00000
131 -3.1837 2.00000
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133 -3.1615 2.00000
134 -3.1187 2.00000
135 -2.9081 2.00000
136 -2.8964 2.00000
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138 -2.6970 2.00000
139 -2.5906 2.00000
140 -2.5447 2.00000
141 -2.5260 2.00000
142 -2.4686 2.00000
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144 -2.4168 2.00000
145 -2.3835 2.00000
146 -2.3144 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27734.82379-33127.34556 27119.84299 52.78653 -53.29271 -157.18385
Hartree 32146.51318-26860.78451 31157.85608 48.05357 -53.85434 -98.95082
E(xc) -1327.80812 -1329.46731 -1327.28410 0.03924 0.03735 -0.21414
Local -64123.72578 55709.13197-62510.88549 -110.70608 107.89308 230.92758
n-local 898.39400 907.27607 907.80405 -1.46102 0.13190 -0.12010
augment -27.47223 -17.24207 -25.02586 0.42129 0.17749 5.46551
Kinetic 4551.76979 4555.38895 4513.00285 10.33491 -1.35124 18.57832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9486995 -18.4858187 -20.1328153 -0.5315563 -0.2584694 -1.4975001
in kB -2.2461931 -14.0817054 -15.3363169 -0.4049168 -0.1968909 -1.1407315
external PRESSURE = -10.5547384 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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0.404E+02 -.851E+02 0.316E+02 -.455E+02 0.859E+02 -.361E+02 0.514E+01 -.837E+00 0.452E+01 0.815E-04 -.888E-03 0.362E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.807E+00 -.466E+01 0.167E-04 0.585E-03 0.223E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.529E+01 0.848E+00 0.470E+01 0.193E-04 0.443E-03 -.533E-04
0.421E+02 -.853E+02 -.289E+02 -.472E+02 0.863E+02 0.334E+02 0.512E+01 -.104E+01 -.450E+01 0.491E-04 -.864E-03 -.268E-04
0.449E+02 -.118E+03 -.170E+02 -.513E+02 0.123E+03 0.167E+02 0.617E+01 -.557E+01 0.303E+00 -.106E-03 -.974E-03 0.808E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.828E+00 -.470E+01 0.428E-04 0.432E-03 0.111E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.182E-04 0.575E-03 0.362E-04
-.420E+02 -.116E+03 0.180E+02 0.479E+02 0.121E+03 -.178E+02 -.594E+01 -.544E+01 -.161E+00 0.638E-04 -.104E-02 -.406E-04
0.382E+02 -.818E+02 0.300E+02 -.434E+02 0.827E+02 -.344E+02 0.518E+01 -.921E+00 0.439E+01 -.395E-04 -.841E-03 -.555E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.467E+01 0.220E-04 0.583E-03 0.266E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.470E+01 0.189E-04 0.442E-03 -.509E-04
0.349E+02 -.845E+02 -.330E+02 -.400E+02 0.854E+02 0.375E+02 0.505E+01 -.910E+00 -.444E+01 0.455E-04 -.864E-03 -.772E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.148E-05 0.434E-03 -.252E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.810E+00 0.466E+01 -.382E-06 0.575E-03 0.509E-04
0.988E+01 -.141E+03 -.801E+01 -.104E+02 0.148E+03 0.843E+01 0.492E+00 -.676E+01 -.407E+00 -.148E-03 -.249E-02 0.195E-03
0.905E+01 -.488E+03 -.857E+01 -.896E+01 0.485E+03 0.855E+01 -.604E-01 0.298E+01 0.109E-01 -.152E-03 -.797E-02 0.352E-03
-.207E+03 -.747E+03 -.504E+02 0.248E+03 0.760E+03 0.436E+02 -.411E+02 -.132E+02 0.671E+01 -.126E-03 -.802E-02 0.140E-02
-.542E+02 -.772E+03 0.322E+03 0.650E+02 0.791E+03 -.365E+03 -.107E+02 -.188E+02 0.427E+02 -.486E-03 -.756E-02 -.154E-02
0.507E+02 -.779E+03 -.323E+03 -.605E+02 0.797E+03 0.366E+03 0.976E+01 -.184E+02 -.430E+02 0.517E-03 -.690E-02 0.156E-02
0.204E+03 -.745E+03 0.567E+02 -.245E+03 0.757E+03 -.517E+02 0.409E+02 -.127E+02 -.507E+01 0.258E-03 -.822E-02 -.674E-03
0.193E+03 -.698E+03 -.191E+03 -.205E+03 0.704E+03 0.203E+03 0.121E+02 -.563E+01 -.114E+02 -.110E-01 -.947E-03 0.119E-01
-.206E+03 -.677E+03 0.210E+03 0.218E+03 0.680E+03 -.221E+03 -.123E+02 -.279E+01 0.115E+02 0.103E-01 0.456E-03 -.101E-01
-----------------------------------------------------------------------------------------------
-.754E+02 0.103E+01 0.930E+00 -.142E-12 0.216E-11 -.284E-13 0.754E+02 -.971E+00 -.942E+00 0.277E-03 -.807E-01 0.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49776 7.76777 0.68737 0.000139 0.002763 0.003631
6.49866 9.75287 4.82066 -0.003185 -0.002462 -0.006646
0.74920 7.76845 2.09458 -0.000128 0.000335 -0.000608
0.75041 9.70045 3.44721 -0.004537 -0.005742 0.005452
6.54030 13.69288 4.71498 -0.004593 -0.023281 -0.021132
0.78894 13.60331 3.34551 0.006900 -0.000324 0.004638
6.51254 11.60475 0.70083 -0.002425 -0.018551 0.010019
6.47033 5.79656 4.78993 0.002403 0.000332 0.000384
0.75863 11.60528 2.09314 0.007144 -0.009958 -0.004705
0.72325 5.77986 3.40547 0.001057 0.001767 0.000315
2.64521 16.63837 5.64828 0.012381 0.044825 0.005221
6.49716 7.78393 6.11490 0.003738 0.001514 0.003301
6.50695 9.70362 10.17696 0.003010 -0.005423 -0.008554
0.75130 7.78708 7.51164 0.000590 -0.001436 -0.002593
0.75835 9.76014 8.80044 0.000961 -0.007404 0.011816
6.51487 13.59836 10.28274 -0.004971 0.002840 0.007769
0.75791 13.69198 8.91495 -0.004805 0.065747 -0.031008
6.51143 11.74837 6.10322 -0.003054 -0.000771 0.004313
6.46996 5.77754 10.21617 0.004076 0.003023 -0.001159
0.75610 11.75416 7.51307 -0.000768 -0.000136 -0.000349
0.72292 5.79697 8.83173 0.002403 -0.000054 -0.000208
2.66465 7.76593 0.68817 -0.000062 -0.001266 0.003647
2.66890 9.74972 4.81726 0.002350 -0.013769 -0.017296
4.58105 7.76544 2.09261 0.002822 0.006666 -0.001097
4.58548 9.69790 3.44321 0.005285 -0.000084 0.002220
2.72284 13.64601 4.68977 0.001663 -0.003031 0.005523
4.64083 13.59679 3.32864 -0.013246 0.010647 0.009327
2.67163 11.59565 0.71272 0.006388 -0.002140 0.003308
2.64004 5.79523 4.78952 0.001041 -0.000853 -0.001261
4.59863 11.59935 2.08165 -0.002748 -0.001776 -0.000688
4.55524 5.77779 3.40365 0.001235 0.001202 0.002060
2.66719 7.78283 6.11390 -0.000394 -0.006686 0.005284
2.67052 9.70114 10.17962 -0.002022 -0.002520 -0.005811
4.58211 7.78578 7.51361 0.000690 -0.004545 -0.008006
4.58849 9.75511 8.80685 0.001195 -0.005968 0.012130
2.66327 13.58723 10.29877 0.008988 0.010265 -0.000706
4.57621 13.64105 8.94049 0.001237 0.011127 -0.001083
2.67436 11.73447 6.11128 0.004454 0.007032 -0.000237
2.63749 5.77629 10.21729 0.002861 0.000749 -0.000307
4.59398 11.73828 7.50713 0.003154 0.000779 -0.001492
4.55388 5.79666 8.83292 -0.001306 -0.002973 0.003182
4.62451 16.65849 8.03326 -0.050505 0.016008 0.013012
2.77507 15.01797 5.61423 0.020683 0.013574 -0.005061
0.85317 14.93191 2.30912 -0.005731 -0.008726 0.004270
2.55645 4.49982 5.86895 0.001728 0.001915 0.001449
0.63899 4.47171 2.34100 0.002153 0.002871 -0.000744
2.76616 14.90763 0.50073 0.004536 -0.009066 -0.002866
0.85381 15.10525 8.04706 0.172827 -0.218297 0.042311
2.55439 4.46862 0.44499 0.002620 0.001570 -0.000788
0.64049 4.50475 7.74813 0.001429 0.002898 -0.000470
6.45914 15.08538 5.60995 0.065743 0.083728 0.007875
4.70223 14.91588 2.28459 0.003116 -0.009892 0.005546
6.38723 4.50233 5.87082 0.002112 0.001296 0.000388
4.47147 4.46858 2.34031 0.002483 0.004171 0.000397
6.60396 14.92607 0.48025 0.007726 -0.005112 -0.008481
4.53700 15.03486 8.05230 -0.019013 0.031935 -0.002589
6.38754 4.47054 0.44457 0.002454 0.002937 -0.000156
4.47159 4.50498 7.74899 0.002001 -0.000703 -0.001191
0.08873 15.02006 1.65544 -0.003324 0.012444 -0.002221
7.14822 4.41966 6.52284 0.001407 -0.001232 -0.001092
1.39754 4.38414 1.68856 0.001217 0.000724 0.001132
2.00299 15.02387 1.15073 -0.003912 0.000698 0.000817
0.11297 15.73594 8.02877 -0.202977 0.154806 0.001184
7.14567 4.38572 1.09802 0.000537 -0.000411 -0.001345
1.40174 4.42034 7.09681 0.001829 -0.000020 0.000562
7.20155 15.72702 5.61068 -0.071730 -0.051720 -0.004348
3.92647 15.01597 1.64460 0.001781 0.006762 0.002533
3.31686 4.41665 6.52136 0.002076 0.000608 -0.000105
5.22975 4.38252 1.68741 0.000183 -0.000191 0.000989
5.83794 15.02594 1.13413 -0.004980 0.005971 -0.000556
3.31311 4.38244 1.09745 0.001020 -0.000087 -0.001179
5.23293 4.42187 7.09750 0.001745 -0.001431 0.000019
3.50596 18.35467 6.94016 -0.026395 0.094890 0.011595
3.58300 17.32040 6.87730 0.029468 -0.169434 -0.001116
6.18252 17.02214 7.81622 0.007588 -0.003347 -0.018684
2.99488 17.23110 4.20708 0.041886 -0.026917 0.007338
4.30845 17.24756 9.48482 -0.000279 -0.037970 -0.014247
1.07343 16.97741 5.80857 -0.065140 -0.006219 0.004490
3.25335 20.09802 7.21108 0.032163 0.004313 -0.033315
4.43986 20.15700 6.10308 -0.000440 0.056198 0.006048
-----------------------------------------------------------------------------------
total drift: -0.032751 -0.025393 -0.008788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4232323898 eV
energy without entropy= -444.4024421335 energy(sigma->0) = -444.41630230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.926 0.163 1.794
6 0.709 0.929 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.161 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.709 0.930 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.484 2.065
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.264 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 787.554
User time (sec): 785.610
System time (sec): 1.944
Elapsed time (sec): 787.668
Maximum memory used (kb): 1579892.
Average memory used (kb): N/A
Minor page faults: 176824
Major page faults: 0
Voluntary context switches: 8562