iterations/neb0_image02_iter38_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 16:45:19
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 2.35 25 2.36 4 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 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 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 0.599 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 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 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 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.747- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 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 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.024 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.804 0.674 0.722- 42 1.61
76 0.377 0.680 0.391- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.658- 80 1.65
80 0.571 0.780 0.544- 79 1.65
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)
0.848139400 0.306898780 0.063224120
0.848427190 0.385104590 0.444719970
0.098010630 0.306847590 0.193002550
0.098246430 0.383061000 0.317896590
0.854597740 0.541002450 0.435550380
0.103648030 0.537383680 0.308413280
0.849339350 0.458333870 0.065005750
0.844605480 0.229089260 0.442042090
0.099482500 0.458338210 0.193004190
0.094542810 0.228388920 0.314136680
0.337593910 0.656947760 0.524767640
0.848388510 0.307512610 0.564444560
0.849132040 0.383357320 0.939025440
0.098381460 0.307795310 0.693481630
0.099271650 0.385859440 0.812248850
0.849355830 0.537164750 0.948542270
0.099296460 0.541060510 0.823263280
0.849989720 0.464002160 0.562621620
0.844667500 0.228326620 0.942665770
0.098850280 0.464761230 0.693209850
0.094695490 0.229141090 0.814991160
0.348010800 0.306879460 0.063262820
0.348635020 0.384993150 0.444408580
0.598071320 0.306843890 0.192858000
0.598808080 0.382988240 0.317790000
0.355092390 0.539199020 0.432961080
0.605544180 0.537728710 0.308258340
0.349783140 0.458166870 0.065981860
0.344661550 0.228940560 0.441947530
0.600180720 0.458485840 0.193526140
0.594643210 0.228420420 0.314028810
0.348243290 0.307370370 0.564374920
0.349025870 0.383405620 0.939414340
0.598303350 0.307683590 0.693338240
0.599005030 0.385625690 0.812342750
0.347757010 0.536665350 0.950297670
0.596725920 0.539118420 0.824449760
0.349255390 0.463708670 0.563323370
0.344603470 0.228302040 0.942761340
0.599810100 0.464054410 0.692439150
0.594618590 0.229088780 0.815008060
0.601728790 0.658289110 0.742381250
0.360640270 0.593127150 0.519147620
0.111561600 0.589634830 0.212292740
0.333729810 0.177715910 0.541355770
0.083491700 0.176715420 0.215995010
0.361824540 0.588679530 0.046331870
0.121181310 0.597861040 0.747056060
0.333561690 0.176699870 0.041076540
0.083748730 0.178219460 0.714751360
0.847882630 0.595027250 0.521767440
0.613865860 0.589416120 0.210918070
0.833616770 0.177936960 0.541623310
0.583705760 0.176733960 0.215920540
0.861883290 0.589371610 0.044470950
0.592971840 0.594128860 0.742787690
0.833734150 0.176749970 0.041046010
0.583635510 0.178132250 0.714877330
0.011866570 0.593208650 0.151887170
0.932891610 0.174672040 0.601786240
0.182500200 0.173256900 0.155848350
0.261915160 0.593316660 0.105986960
0.024292040 0.622325480 0.736838490
0.932648060 0.173341850 0.101311550
0.183115290 0.174815270 0.654718840
0.942294630 0.621081010 0.520117290
0.512930080 0.593303310 0.151559050
0.432899480 0.174432950 0.601574940
0.682645540 0.173294720 0.155702640
0.762119300 0.593564200 0.104830190
0.432553270 0.173267530 0.101255120
0.682981910 0.174803450 0.654793350
0.455841530 0.723736240 0.639862030
0.461586590 0.682920510 0.637307310
0.803551290 0.673744750 0.721592820
0.376554690 0.679948560 0.390630570
0.559923280 0.680964550 0.876660480
0.131902510 0.669509390 0.544626950
0.435366280 0.792300940 0.658393150
0.571458270 0.780139830 0.544137870
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)
0.84813940 0.30689878 0.06322412
0.84842719 0.38510459 0.44471997
0.09801063 0.30684759 0.19300255
0.09824643 0.38306100 0.31789659
0.85459774 0.54100245 0.43555038
0.10364803 0.53738368 0.30841328
0.84933935 0.45833387 0.06500575
0.84460548 0.22908926 0.44204209
0.09948250 0.45833821 0.19300419
0.09454281 0.22838892 0.31413668
0.33759391 0.65694776 0.52476764
0.84838851 0.30751261 0.56444456
0.84913204 0.38335732 0.93902544
0.09838146 0.30779531 0.69348163
0.09927165 0.38585944 0.81224885
0.84935583 0.53716475 0.94854227
0.09929646 0.54106051 0.82326328
0.84998972 0.46400216 0.56262162
0.84466750 0.22832662 0.94266577
0.09885028 0.46476123 0.69320985
0.09469549 0.22914109 0.81499116
0.34801080 0.30687946 0.06326282
0.34863502 0.38499315 0.44440858
0.59807132 0.30684389 0.19285800
0.59880808 0.38298824 0.31779000
0.35509239 0.53919902 0.43296108
0.60554418 0.53772871 0.30825834
0.34978314 0.45816687 0.06598186
0.34466155 0.22894056 0.44194753
0.60018072 0.45848584 0.19352614
0.59464321 0.22842042 0.31402881
0.34824329 0.30737037 0.56437492
0.34902587 0.38340562 0.93941434
0.59830335 0.30768359 0.69333824
0.59900503 0.38562569 0.81234275
0.34775701 0.53666535 0.95029767
0.59672592 0.53911842 0.82444976
0.34925539 0.46370867 0.56332337
0.34460347 0.22830204 0.94276134
0.59981010 0.46405441 0.69243915
0.59461859 0.22908878 0.81500806
0.60172879 0.65828911 0.74238125
0.36064027 0.59312715 0.51914762
0.11156160 0.58963483 0.21229274
0.33372981 0.17771591 0.54135577
0.08349170 0.17671542 0.21599501
0.36182454 0.58867953 0.04633187
0.12118131 0.59786104 0.74705606
0.33356169 0.17669987 0.04107654
0.08374873 0.17821946 0.71475136
0.84788263 0.59502725 0.52176744
0.61386586 0.58941612 0.21091807
0.83361677 0.17793696 0.54162331
0.58370576 0.17673396 0.21592054
0.86188329 0.58937161 0.04447095
0.59297184 0.59412886 0.74278769
0.83373415 0.17674997 0.04104601
0.58363551 0.17813225 0.71487733
0.01186657 0.59320865 0.15188717
0.93289161 0.17467204 0.60178624
0.18250020 0.17325690 0.15584835
0.26191516 0.59331666 0.10598696
0.02429204 0.62232548 0.73683849
0.93264806 0.17334185 0.10131155
0.18311529 0.17481527 0.65471884
0.94229463 0.62108101 0.52011729
0.51293008 0.59330331 0.15155905
0.43289948 0.17443295 0.60157494
0.68264554 0.17329472 0.15570264
0.76211930 0.59356420 0.10483019
0.43255327 0.17326753 0.10125512
0.68298191 0.17480345 0.65479335
0.45584153 0.72373624 0.63986203
0.46158659 0.68292051 0.63730731
0.80355129 0.67374475 0.72159282
0.37655469 0.67994856 0.39063057
0.55992328 0.68096455 0.87666048
0.13190251 0.66950939 0.54462695
0.43536628 0.79230094 0.65839315
0.57145827 0.78013983 0.54413787
position of ions in cartesian coordinates (Angst):
6.49937704 7.77257988 0.68517623
6.50158240 9.75323587 4.81954594
0.75106526 7.77128343 2.09161882
0.75287222 9.70147950 3.44512800
6.54886794 13.70153625 4.72017271
0.79426522 13.60988656 3.34235490
6.50857237 11.60785526 0.70448421
6.47229625 5.80196042 4.79052506
0.76234435 11.60796517 2.09163659
0.72449101 5.78422347 3.40438088
2.58701589 16.63799036 5.68704335
6.50128599 7.78812586 6.11703245
6.50698374 9.70898416 10.17646284
0.75390697 7.79528558 7.51544073
0.76072858 9.77235335 8.80255197
6.50869866 13.60434189 10.27959920
0.76091870 13.70300669 8.92191821
6.51355622 11.75141150 6.09727678
6.47277152 5.78264564 10.21591404
0.75749958 11.77063586 7.51249538
0.72566101 5.80327307 8.83227110
2.66684156 7.77209058 0.68559563
2.67162502 9.75041352 4.81617133
4.58308033 7.77118973 2.09005229
4.58872620 9.69963676 3.44397286
2.72110849 13.65586222 4.69211179
4.64034561 13.61862486 3.34067578
2.68042318 11.60362578 0.71506257
2.64117592 5.79819441 4.78950029
4.59924488 11.61170408 2.09729310
4.55681038 5.78502124 3.40321186
2.66862316 7.78452346 6.11627775
2.67462014 9.71020741 10.18067745
4.58485840 7.79245614 7.51388677
4.59023545 9.76643335 8.80356959
2.66489674 13.59169399 10.29862293
4.57277040 13.65382093 8.93477641
2.67637898 11.74397852 6.10488182
2.64073085 5.78202313 10.21694976
4.59640478 11.75273480 7.50414310
4.55662172 5.80194826 8.83245425
4.61110789 16.67196166 8.04537863
2.76362245 15.02165683 5.62613774
0.85490770 14.93320963 2.30067162
2.55740491 4.50086868 5.86681323
0.63980525 4.47553007 2.34079408
2.77269763 14.90901551 0.50211052
0.92862450 15.14154827 8.09604076
2.55611659 4.47513625 0.44515714
0.64177489 4.51362169 7.74594632
6.49740938 15.06977914 5.65452941
4.70411547 14.92767054 2.28577396
6.38808867 4.50646704 5.86971263
4.47299561 4.47599962 2.33998703
6.60469784 14.92654327 0.48194325
4.54400251 15.04702633 8.04978332
6.38898816 4.47640509 0.44482628
4.47245728 4.51141299 7.74731149
0.09093471 15.02372091 1.64604075
7.14884170 4.42377902 6.52171395
1.39851728 4.38793890 1.68896909
2.00708206 15.02645639 1.14860824
0.18615233 15.76113957 7.98531029
7.14697535 4.39009036 1.09793961
1.40323078 4.42740649 7.09535830
7.22089798 15.72962188 5.63664630
3.93063450 15.02611829 1.64248483
3.31735201 4.41772378 6.51942403
5.23118104 4.38889674 1.68738999
5.84019641 15.03272564 1.13607202
3.31469896 4.38820812 1.09732806
5.23375867 4.42710714 7.09616578
3.49315923 18.32948876 6.93435118
3.53718420 17.29578142 6.90666502
6.15769389 17.06339429 7.82008900
2.88557624 17.22051322 4.23336505
4.29074809 17.24624439 9.50059755
1.01078212 16.95612871 5.90226386
3.33625534 20.06597207 7.13517775
4.37914187 19.75797736 5.89696357
--------------------------------------------------------------------------------------------------------
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 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. 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 2339
Maximum index for augmentation-charges 4218 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097232E+04 (-0.1159955E+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 = 22058.71701923
-Hartree energ DENC = -36241.44152212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78632394
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02683673
eigenvalues EBANDS = -529.94439746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.23161320 eV
energy without entropy = 2097.20477647 energy(sigma->0) = 2097.22266762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236985E+04 (-0.2149628E+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 = 22058.71701923
-Hartree energ DENC = -36241.44152212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78632394
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00517053
eigenvalues EBANDS = -2766.90726171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75291725 eV
energy without entropy = -139.75808778 energy(sigma->0) = -139.75464076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3222947E+03 (-0.3184936E+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 = 22058.71701923
-Hartree energ DENC = -36241.44152212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78632394
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00538249
eigenvalues EBANDS = -3089.20214891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.04759249 eV
energy without entropy = -462.05297498 energy(sigma->0) = -462.04938665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1365812E+02 (-0.1347426E+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 = 22058.71701923
-Hartree energ DENC = -36241.44152212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78632394
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02945023
eigenvalues EBANDS = -3102.82543687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.70571317 eV
energy without entropy = -475.67626294 energy(sigma->0) = -475.69589642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4899600E+00 (-0.4895929E+00)
number of electron 325.9999742 magnetization
augmentation part 12.3535415 magnetization
Broyden mixing:
rms(total) = 0.43407E+01 rms(broyden)= 0.43377E+01
rms(prec ) = 0.45463E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36241.44152212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78632394
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02977600
eigenvalues EBANDS = -3103.31507110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.19567316 eV
energy without entropy = -476.16589717 energy(sigma->0) = -476.18574783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1960446E+02 (-0.1945412E+02)
number of electron 325.9999789 magnetization
augmentation part 7.8851205 magnetization
Broyden mixing:
rms(total) = 0.40909E+01 rms(broyden)= 0.40891E+01
rms(prec ) = 0.44896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5428
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36628.82888080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09802808
PAW double counting = 19959.37868050 -19290.99382782
entropy T*S EENTRO = 0.01936486
eigenvalues EBANDS = -2716.86346990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.59121164 eV
energy without entropy = -456.61057650 energy(sigma->0) = -456.59766659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4281613E+01 (-0.4271872E+01)
number of electron 325.9999772 magnetization
augmentation part 9.6095980 magnetization
Broyden mixing:
rms(total) = 0.21950E+01 rms(broyden)= 0.21925E+01
rms(prec ) = 0.23369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1619 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36667.43887102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51624758
PAW double counting = 23602.82841937 -22932.39822298
entropy T*S EENTRO = -0.02190937
eigenvalues EBANDS = -2674.39415533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.30959832 eV
energy without entropy = -452.28768894 energy(sigma->0) = -452.30229519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6966034E+01 (-0.9798240E+00)
number of electron 325.9999762 magnetization
augmentation part 9.4928804 magnetization
Broyden mixing:
rms(total) = 0.11209E+01 rms(broyden)= 0.11201E+01
rms(prec ) = 0.12138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
0.3912 0.9576 1.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36712.94099172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36715612
PAW double counting = 29100.90692893 -28431.41729681
entropy T*S EENTRO = -0.06387028
eigenvalues EBANDS = -2625.79438424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34356457 eV
energy without entropy = -445.27969429 energy(sigma->0) = -445.32227448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9044513E+00 (-0.3483446E+01)
number of electron 325.9999741 magnetization
augmentation part 8.9102464 magnetization
Broyden mixing:
rms(total) = 0.98534E+00 rms(broyden)= 0.97705E+00
rms(prec ) = 0.10217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
1.8222 0.9710 0.3828 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36741.10651791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94544368
PAW double counting = 34316.28638627 -33647.66965329
entropy T*S EENTRO = 0.02921463
eigenvalues EBANDS = -2603.33178266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24801585 eV
energy without entropy = -446.27723047 energy(sigma->0) = -446.25775405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6673950E+00 (-0.1410093E+00)
number of electron 325.9999745 magnetization
augmentation part 8.8926603 magnetization
Broyden mixing:
rms(total) = 0.84956E+00 rms(broyden)= 0.84923E+00
rms(prec ) = 0.89320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
1.3701 1.3701 0.3998 1.1037 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36742.95590416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06831566
PAW double counting = 34439.34682769 -33770.47474911
entropy T*S EENTRO = 0.00406450
eigenvalues EBANDS = -2601.16806886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58062085 eV
energy without entropy = -445.58468534 energy(sigma->0) = -445.58197568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1300718E+01 (-0.2497761E+00)
number of electron 325.9999749 magnetization
augmentation part 9.1819052 magnetization
Broyden mixing:
rms(total) = 0.20919E+00 rms(broyden)= 0.20658E+00
rms(prec ) = 0.21773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.4030 1.4342 1.1665 0.3993 0.7638 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36745.97776251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53388825
PAW double counting = 33790.99702367 -33121.32072355
entropy T*S EENTRO = -0.01839902
eigenvalues EBANDS = -2597.09282340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27990313 eV
energy without entropy = -444.26150411 energy(sigma->0) = -444.27377012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7711299E+00 (-0.4265781E+00)
number of electron 325.9999774 magnetization
augmentation part 9.7373251 magnetization
Broyden mixing:
rms(total) = 0.13553E+01 rms(broyden)= 0.13480E+01
rms(prec ) = 0.14821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
2.3478 1.1464 1.1464 0.7827 0.7827 0.3969 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36761.98089861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79260463
PAW double counting = 34714.48702507 -34044.78157947
entropy T*S EENTRO = 0.01038982
eigenvalues EBANDS = -2583.17746795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05103308 eV
energy without entropy = -445.06142289 energy(sigma->0) = -445.05449635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8889899E+00 (-0.2739369E+00)
number of electron 325.9999746 magnetization
augmentation part 9.0976076 magnetization
Broyden mixing:
rms(total) = 0.19306E+00 rms(broyden)= 0.14882E+00
rms(prec ) = 0.16544E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
2.3132 1.1741 1.1361 0.7281 0.7281 0.8254 0.3994 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36758.72240805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15203395
PAW double counting = 34922.23469989 -34252.68893460
entropy T*S EENTRO = -0.02729905
eigenvalues EBANDS = -2585.70902878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16204321 eV
energy without entropy = -444.13474415 energy(sigma->0) = -444.15294352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1835221E+00 (-0.1209509E-01)
number of electron 325.9999747 magnetization
augmentation part 9.0885071 magnetization
Broyden mixing:
rms(total) = 0.12464E+00 rms(broyden)= 0.12283E+00
rms(prec ) = 0.13692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
2.2994 1.2111 1.2111 0.9329 0.9329 0.8219 0.8219 0.3983 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36760.89940995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09418889
PAW double counting = 34921.24783209 -34251.71750279
entropy T*S EENTRO = -0.02912053
eigenvalues EBANDS = -2583.64044644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34556529 eV
energy without entropy = -444.31644476 energy(sigma->0) = -444.33585845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6987079E-03 (-0.1074384E-02)
number of electron 325.9999747 magnetization
augmentation part 9.0821094 magnetization
Broyden mixing:
rms(total) = 0.15192E+00 rms(broyden)= 0.15173E+00
rms(prec ) = 0.16935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.3746 1.5021 1.4047 1.0085 1.0085 0.3985 0.7925 0.7925 0.7519 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36762.75878443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17874592
PAW double counting = 34912.91232770 -34243.35904937
entropy T*S EENTRO = -0.02776275
eigenvalues EBANDS = -2581.89063450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34626400 eV
energy without entropy = -444.31850125 energy(sigma->0) = -444.33700975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1483977E-01 (-0.8232840E-02)
number of electron 325.9999749 magnetization
augmentation part 9.1399372 magnetization
Broyden mixing:
rms(total) = 0.29938E-01 rms(broyden)= 0.27388E-01
rms(prec ) = 0.31925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.3965 2.1236 1.6167 0.8685 0.8685 0.9416 0.8244 0.8244 0.3985 0.6532
0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36766.37882221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26109169
PAW double counting = 34892.34179260 -34222.76087480
entropy T*S EENTRO = -0.02105999
eigenvalues EBANDS = -2578.37244494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33142423 eV
energy without entropy = -444.31036424 energy(sigma->0) = -444.32440423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1033402E-01 (-0.3732195E-03)
number of electron 325.9999749 magnetization
augmentation part 9.1337260 magnetization
Broyden mixing:
rms(total) = 0.41509E-01 rms(broyden)= 0.41504E-01
rms(prec ) = 0.46184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.7346 2.1877 1.2313 1.2313 0.9096 0.9096 0.3985 0.7699 0.7699 0.8706
0.6828 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36768.42981686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32586134
PAW double counting = 34901.76675235 -34232.19158020
entropy T*S EENTRO = -0.02223278
eigenvalues EBANDS = -2576.38963553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34175825 eV
energy without entropy = -444.31952547 energy(sigma->0) = -444.33434732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2082409E-02 (-0.1519910E-03)
number of electron 325.9999749 magnetization
augmentation part 9.1314633 magnetization
Broyden mixing:
rms(total) = 0.38663E-01 rms(broyden)= 0.38658E-01
rms(prec ) = 0.42792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.6870 2.2611 1.2268 1.2268 1.0417 1.0417 0.9074 0.9074 0.3985 0.7662
0.7662 0.6171 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36770.10469795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37521945
PAW double counting = 34910.69818922 -34241.12830866
entropy T*S EENTRO = -0.02181267
eigenvalues EBANDS = -2574.76132348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34384066 eV
energy without entropy = -444.32202799 energy(sigma->0) = -444.33656977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1092782E-02 (-0.6546344E-04)
number of electron 325.9999749 magnetization
augmentation part 9.1375786 magnetization
Broyden mixing:
rms(total) = 0.27085E-01 rms(broyden)= 0.27054E-01
rms(prec ) = 0.29911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.7048 2.2831 2.2831 1.0812 1.0812 0.8534 0.8534 0.9885 0.9885 0.7287
0.7287 0.3985 0.6118 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36771.04933943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38088435
PAW double counting = 34904.86704320 -34235.29531917
entropy T*S EENTRO = -0.02043758
eigenvalues EBANDS = -2573.82665824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34493344 eV
energy without entropy = -444.32449586 energy(sigma->0) = -444.33812092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1763507E-02 (-0.3629114E-04)
number of electron 325.9999749 magnetization
augmentation part 9.1398133 magnetization
Broyden mixing:
rms(total) = 0.21122E-01 rms(broyden)= 0.21108E-01
rms(prec ) = 0.23340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
3.4864 2.4736 1.9551 1.5581 1.1410 1.1410 0.8911 0.8911 0.9182 0.9182
0.7448 0.7448 0.3985 0.6202 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36772.24254925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39759419
PAW double counting = 34911.17601977 -34241.60910351
entropy T*S EENTRO = -0.01970634
eigenvalues EBANDS = -2572.64784526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34669695 eV
energy without entropy = -444.32699061 energy(sigma->0) = -444.34012817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1744129E-02 (-0.8753879E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1498019 magnetization
Broyden mixing:
rms(total) = 0.48095E-02 rms(broyden)= 0.41137E-02
rms(prec ) = 0.46391E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
3.5824 2.6918 1.7850 1.7850 1.1578 1.1578 0.8864 0.8864 0.3985 0.8389
0.8187 0.8187 0.7474 0.7474 0.6221 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36773.64148914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40283457
PAW double counting = 34903.82669742 -34234.25572990
entropy T*S EENTRO = -0.01855827
eigenvalues EBANDS = -2571.26108920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34844108 eV
energy without entropy = -444.32988281 energy(sigma->0) = -444.34225499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7627860E-03 (-0.3875466E-04)
number of electron 325.9999750 magnetization
augmentation part 9.1519139 magnetization
Broyden mixing:
rms(total) = 0.81375E-02 rms(broyden)= 0.80992E-02
rms(prec ) = 0.88617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
4.0672 2.6546 2.0397 1.3157 1.3157 1.0706 1.0706 0.8796 0.8796 0.8958
0.8958 0.7477 0.7477 0.3985 0.1896 0.6581 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36773.84354533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39661141
PAW double counting = 34899.45995677 -34229.88657300
entropy T*S EENTRO = -0.01853469
eigenvalues EBANDS = -2571.05601246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34920386 eV
energy without entropy = -444.33066918 energy(sigma->0) = -444.34302563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2577898E-03 (-0.3297058E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1519864 magnetization
Broyden mixing:
rms(total) = 0.76395E-02 rms(broyden)= 0.76377E-02
rms(prec ) = 0.84152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
4.3689 2.6825 1.9440 1.7527 1.7527 1.0672 1.0672 0.9011 0.9011 0.3985
0.9260 0.9260 0.9097 0.7476 0.7476 0.7649 0.6179 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.18750370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39970538
PAW double counting = 34900.63851073 -34231.06617691
entropy T*S EENTRO = -0.01852956
eigenvalues EBANDS = -2570.71436104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34946165 eV
energy without entropy = -444.33093209 energy(sigma->0) = -444.34328513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2466652E-03 (-0.7319320E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1517015 magnetization
Broyden mixing:
rms(total) = 0.63352E-02 rms(broyden)= 0.63348E-02
rms(prec ) = 0.70245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
4.8102 2.8005 2.3417 1.8124 1.8124 1.0180 1.0180 0.8852 0.8852 0.9988
0.9988 0.8927 0.8927 0.7467 0.7467 0.3985 0.1896 0.6820 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.45124464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39812109
PAW double counting = 34900.01495633 -34230.44217623
entropy T*S EENTRO = -0.01849858
eigenvalues EBANDS = -2570.44975971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34970832 eV
energy without entropy = -444.33120973 energy(sigma->0) = -444.34354212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1345604E-03 (-0.1954824E-05)
number of electron 325.9999750 magnetization
augmentation part 9.1509351 magnetization
Broyden mixing:
rms(total) = 0.42472E-02 rms(broyden)= 0.42421E-02
rms(prec ) = 0.47236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
5.3257 2.8859 2.4214 2.1391 1.4473 1.1452 1.1452 1.1965 1.1965 0.8913
0.8913 0.1896 0.3985 0.7500 0.7500 0.8183 0.8183 0.8349 0.6113 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.64421783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39933717
PAW double counting = 34901.23809826 -34231.66513891
entropy T*S EENTRO = -0.01850735
eigenvalues EBANDS = -2570.25830765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34984288 eV
energy without entropy = -444.33133553 energy(sigma->0) = -444.34367376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6650031E-04 (-0.2032172E-05)
number of electron 325.9999749 magnetization
augmentation part 9.1500919 magnetization
Broyden mixing:
rms(total) = 0.25276E-02 rms(broyden)= 0.25181E-02
rms(prec ) = 0.28003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
5.1578 2.9231 2.5528 2.2294 1.4477 1.4477 1.3813 1.0664 1.0664 0.8924
0.8924 0.1896 0.3985 0.8486 0.8486 0.7451 0.7451 0.8418 0.8418 0.7629
0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.73704122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40053942
PAW double counting = 34902.28254508 -34232.70983149
entropy T*S EENTRO = -0.01853337
eigenvalues EBANDS = -2570.16648124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34990938 eV
energy without entropy = -444.33137601 energy(sigma->0) = -444.34373159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3730870E-04 (-0.4323242E-06)
number of electron 325.9999749 magnetization
augmentation part 9.1496489 magnetization
Broyden mixing:
rms(total) = 0.15354E-02 rms(broyden)= 0.15294E-02
rms(prec ) = 0.17041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
5.5544 3.2188 2.7298 1.9126 1.9126 1.4830 1.0787 1.0787 1.1413 1.1413
0.8890 0.8890 0.1896 0.3985 0.8782 0.8782 0.7470 0.7470 0.9112 0.9112
0.6098 0.7326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.77191473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40098992
PAW double counting = 34902.96837881 -34233.39608974
entropy T*S EENTRO = -0.01854656
eigenvalues EBANDS = -2570.13165783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34994669 eV
energy without entropy = -444.33140013 energy(sigma->0) = -444.34376450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2489685E-04 (-0.1179577E-05)
number of electron 325.9999749 magnetization
augmentation part 9.1490837 magnetization
Broyden mixing:
rms(total) = 0.49352E-03 rms(broyden)= 0.47116E-03
rms(prec ) = 0.51340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
5.5988 3.1973 2.7863 1.8742 1.8742 1.6679 1.0880 1.0880 1.1193 1.1193
0.8901 0.8901 0.1896 0.3985 0.9058 0.9058 0.8424 0.8424 0.7439 0.7439
0.6697 0.6198 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.82694595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40204491
PAW double counting = 34903.74446479 -34234.17283004
entropy T*S EENTRO = -0.01856821
eigenvalues EBANDS = -2570.07703052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34997159 eV
energy without entropy = -444.33140338 energy(sigma->0) = -444.34378218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1073613E-04 (-0.2642071E-06)
number of electron 325.9999749 magnetization
augmentation part 9.1488915 magnetization
Broyden mixing:
rms(total) = 0.40696E-03 rms(broyden)= 0.40196E-03
rms(prec ) = 0.42573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
6.6406 3.3954 2.8389 1.9664 1.9403 1.9403 1.3814 1.3814 1.0470 1.0470
0.1896 0.8882 0.8882 0.9928 0.9928 0.3985 0.9257 0.9257 0.7476 0.7476
0.8036 0.8036 0.6105 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.83505542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40216532
PAW double counting = 34903.85773067 -34234.28621899
entropy T*S EENTRO = -0.01857728
eigenvalues EBANDS = -2570.06892005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34998232 eV
energy without entropy = -444.33140504 energy(sigma->0) = -444.34378989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1672267E-04 (-0.1228441E-06)
number of electron 325.9999749 magnetization
augmentation part 9.1487276 magnetization
Broyden mixing:
rms(total) = 0.54424E-03 rms(broyden)= 0.54203E-03
rms(prec ) = 0.59019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
6.9918 3.5230 2.9461 2.4389 1.7150 1.7150 1.3830 1.3830 1.0491 1.0491
1.0611 1.0611 0.8904 0.8904 0.1896 0.3985 0.9051 0.9051 0.7483 0.7483
0.7813 0.7813 0.6110 0.7524 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.87319327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40232828
PAW double counting = 34903.92001121 -34234.34858285
entropy T*S EENTRO = -0.01858732
eigenvalues EBANDS = -2570.03086853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34999904 eV
energy without entropy = -444.33141172 energy(sigma->0) = -444.34380327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3243364E-05 (-0.4313264E-07)
number of electron 325.9999749 magnetization
augmentation part 9.1487276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.71701923
-Hartree energ DENC = -36774.88247455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40231390
PAW double counting = 34903.81171657 -34234.24022170
entropy T*S EENTRO = -0.01858383
eigenvalues EBANDS = -2570.02164612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35000229 eV
energy without entropy = -444.33141846 energy(sigma->0) = -444.34380768
--------------------------------------------------------------------------------------------------------
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 -89.6066 2 -89.6517 3 -89.6069 4 -89.6174 5 -89.7419
6 -89.7576 7 -89.4788 8 -89.9513 9 -89.4800 10 -89.9442
11 -90.5056 12 -89.5794 13 -89.6197 14 -89.5854 15 -89.6666
16 -89.7412 17 -89.7471 18 -89.5904 19 -89.9408 20 -89.6032
21 -89.9517 22 -89.6048 23 -89.6612 24 -89.6065 25 -89.6176
26 -89.8732 27 -89.7265 28 -89.4534 29 -89.9536 30 -89.4701
31 -89.9436 32 -89.5826 33 -89.6194 34 -89.5841 35 -89.6650
36 -89.6880 37 -89.8556 38 -89.6202 39 -89.9411 40 -89.6211
41 -89.9505 42 -90.4456 43 -76.5302 44 -76.5937 45 -76.7443
46 -76.7486 47 -76.5248 48 -76.3148 49 -76.7479 50 -76.7476
51 -76.3064 52 -76.5490 53 -76.7415 54 -76.7457 55 -76.5636
56 -76.5128 57 -76.7469 58 -76.7424 59 -39.8028 60 -40.0523
61 -40.0855 62 -39.7531 63 -40.2697 64 -40.0812 65 -40.0565
66 -40.1803 67 -39.7255 68 -40.0574 69 -40.0820 70 -39.7325
71 -40.0838 72 -40.0514 73 -38.5756 74 -68.3233 75 -80.8259
76 -80.5706 77 -80.5330 78 -81.0063 79 -79.8173 80 -79.6315
E-fermi : -0.5867 XC(G=0): -5.5606 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2712 2.00000
2 -25.1448 2.00000
3 -24.6312 2.00000
4 -24.5516 2.00000
5 -23.9516 2.00000
6 -21.4854 2.00000
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17 -20.6003 2.00000
18 -20.5603 2.00000
19 -20.5350 2.00000
20 -20.5129 2.00000
21 -20.4519 2.00000
22 -20.2199 2.00000
23 -16.4405 2.00000
24 -12.1260 2.00000
25 -11.4596 2.00000
26 -11.1368 2.00000
27 -11.0491 2.00000
28 -10.7460 2.00000
29 -10.7349 2.00000
30 -10.5004 2.00000
31 -10.4286 2.00000
32 -10.2297 2.00000
33 -10.2025 2.00000
34 -10.0993 2.00000
35 -10.0844 2.00000
36 -9.9971 2.00000
37 -9.9933 2.00000
38 -9.8564 2.00000
39 -9.8226 2.00000
40 -9.8081 2.00000
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50 -8.6926 2.00000
51 -8.6332 2.00000
52 -8.5029 2.00000
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54 -8.2570 2.00000
55 -8.1569 2.00000
56 -8.0277 2.00000
57 -7.9224 2.00000
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60 -7.5686 2.00000
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62 -7.4436 2.00000
63 -7.3949 2.00000
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66 -7.0286 2.00000
67 -6.9594 2.00000
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69 -6.8525 2.00000
70 -6.7962 2.00000
71 -6.7379 2.00000
72 -6.6829 2.00000
73 -6.6069 2.00000
74 -6.5980 2.00000
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78 -6.3264 2.00000
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81 -6.0467 2.00000
82 -5.9061 2.00000
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85 -5.6188 2.00000
86 -5.5614 2.00000
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93 -5.2083 2.00000
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96 -4.9254 2.00000
97 -4.9015 2.00000
98 -4.8227 2.00000
99 -4.7723 2.00000
100 -4.7708 2.00000
101 -4.7355 2.00000
102 -4.7293 2.00000
103 -4.5877 2.00000
104 -4.5591 2.00000
105 -4.5035 2.00000
106 -4.4706 2.00000
107 -4.4488 2.00000
108 -4.4211 2.00000
109 -4.4045 2.00000
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111 -4.3468 2.00000
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113 -4.2653 2.00000
114 -4.2127 2.00000
115 -4.1903 2.00000
116 -4.1647 2.00000
117 -4.1521 2.00000
118 -4.0789 2.00000
119 -3.9931 2.00000
120 -3.9713 2.00000
121 -3.9320 2.00000
122 -3.8953 2.00000
123 -3.8594 2.00000
124 -3.8512 2.00000
125 -3.7770 2.00000
126 -3.5479 2.00000
127 -3.4992 2.00000
128 -3.4838 2.00000
129 -3.4754 2.00000
130 -3.3902 2.00000
131 -3.3248 2.00000
132 -3.2826 2.00000
133 -3.2471 2.00000
134 -3.2239 2.00000
135 -3.2152 2.00000
136 -2.9596 2.00000
137 -2.9217 2.00000
138 -2.5770 2.00000
139 -2.4356 2.00000
140 -2.4105 2.00000
141 -2.3257 2.00000
142 -2.2543 2.00000
143 -2.2293 2.00000
144 -2.1109 2.00000
145 -2.0989 2.00000
146 -2.0906 2.00000
147 -2.0577 2.00000
148 -2.0372 2.00000
149 -2.0188 2.00000
150 -2.0069 2.00000
151 -1.9889 2.00000
152 -1.9306 2.00000
153 -1.8563 2.00000
154 -1.8432 2.00000
155 -1.7276 2.00000
156 -1.7120 2.00000
157 -1.5746 2.00000
158 -1.5453 2.00000
159 -1.4308 2.00000
160 -1.2191 2.00007
161 -1.0240 2.00835
162 -0.7608 2.01199
163 -0.5168 0.44670
164 -0.4397 0.05710
165 0.5390 -0.00000
166 0.8589 -0.00000
167 0.8649 -0.00000
168 0.9307 -0.00000
169 0.9370 -0.00000
170 0.9420 -0.00000
171 1.1095 -0.00000
172 1.1361 -0.00000
173 1.1651 -0.00000
174 1.2270 -0.00000
175 1.2784 -0.00000
176 1.4373 -0.00000
177 1.4518 -0.00000
178 1.6009 -0.00000
179 1.7546 -0.00000
180 1.7939 -0.00000
181 1.9173 -0.00000
182 1.9224 -0.00000
183 2.2935 -0.00000
184 2.3001 -0.00000
185 2.3778 -0.00000
186 2.4522 -0.00000
187 2.4588 -0.00000
188 2.4964 -0.00000
189 2.6204 -0.00000
190 2.6712 -0.00000
191 2.6881 -0.00000
192 2.7163 -0.00000
193 2.7429 -0.00000
194 2.7663 -0.00000
195 2.7734 -0.00000
196 3.0399 -0.00000
197 3.0449 -0.00000
198 3.1144 -0.00000
199 3.2036 -0.00000
200 3.3877 -0.00000
201 3.4043 -0.00000
202 3.4117 -0.00000
203 3.4253 -0.00000
204 3.4460 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2697 2.00000
2 -25.1451 2.00000
3 -24.6306 2.00000
4 -24.5512 2.00000
5 -23.9513 2.00000
6 -21.3283 2.00000
7 -21.3260 2.00000
8 -21.2953 2.00000
9 -21.2930 2.00000
10 -21.2035 2.00000
11 -21.1843 2.00000
12 -20.8911 2.00000
13 -20.6647 2.00000
14 -20.6339 2.00000
15 -20.6326 2.00000
16 -20.6316 2.00000
17 -20.5939 2.00000
18 -20.5913 2.00000
19 -20.5444 2.00000
20 -20.5391 2.00000
21 -20.3922 2.00000
22 -20.3632 2.00000
23 -16.4400 2.00000
24 -11.6022 2.00000
25 -11.5895 2.00000
26 -11.0075 2.00000
27 -10.9613 2.00000
28 -10.7904 2.00000
29 -10.7071 2.00000
30 -10.5975 2.00000
31 -10.5809 2.00000
32 -10.5533 2.00000
33 -10.4156 2.00000
34 -10.3561 2.00000
35 -10.2853 2.00000
36 -10.1426 2.00000
37 -10.0790 2.00000
38 -10.0487 2.00000
39 -10.0139 2.00000
40 -9.6031 2.00000
41 -9.5658 2.00000
42 -9.4506 2.00000
43 -9.3879 2.00000
44 -9.3258 2.00000
45 -9.2590 2.00000
46 -9.1641 2.00000
47 -9.1607 2.00000
48 -9.1176 2.00000
49 -9.0798 2.00000
50 -8.5829 2.00000
51 -8.4742 2.00000
52 -8.4258 2.00000
53 -8.2216 2.00000
54 -8.2168 2.00000
55 -8.1397 2.00000
56 -8.0678 2.00000
57 -7.9545 2.00000
58 -7.8300 2.00000
59 -7.6135 2.00000
60 -7.3470 2.00000
61 -7.3340 2.00000
62 -7.2933 2.00000
63 -7.2833 2.00000
64 -7.1900 2.00000
65 -7.1528 2.00000
66 -7.1217 2.00000
67 -6.9702 2.00000
68 -6.8827 2.00000
69 -6.8475 2.00000
70 -6.6419 2.00000
71 -6.5332 2.00000
72 -6.4406 2.00000
73 -6.4222 2.00000
74 -6.3295 2.00000
75 -6.3019 2.00000
76 -6.1632 2.00000
77 -5.9573 2.00000
78 -5.8452 2.00000
79 -5.8107 2.00000
80 -5.7736 2.00000
81 -5.7444 2.00000
82 -5.7250 2.00000
83 -5.6628 2.00000
84 -5.6427 2.00000
85 -5.5918 2.00000
86 -5.5206 2.00000
87 -5.4320 2.00000
88 -5.4048 2.00000
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90 -5.2332 2.00000
91 -5.2214 2.00000
92 -5.1900 2.00000
93 -5.1439 2.00000
94 -5.1276 2.00000
95 -5.0947 2.00000
96 -4.9840 2.00000
97 -4.9549 2.00000
98 -4.9006 2.00000
99 -4.8812 2.00000
100 -4.8392 2.00000
101 -4.7792 2.00000
102 -4.7599 2.00000
103 -4.7470 2.00000
104 -4.6951 2.00000
105 -4.6734 2.00000
106 -4.6546 2.00000
107 -4.5555 2.00000
108 -4.4958 2.00000
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110 -4.3858 2.00000
111 -4.3624 2.00000
112 -4.3203 2.00000
113 -4.3031 2.00000
114 -4.2662 2.00000
115 -4.2163 2.00000
116 -4.1435 2.00000
117 -4.1155 2.00000
118 -4.1012 2.00000
119 -4.0740 2.00000
120 -4.0124 2.00000
121 -3.9954 2.00000
122 -3.9321 2.00000
123 -3.8655 2.00000
124 -3.8314 2.00000
125 -3.7460 2.00000
126 -3.7132 2.00000
127 -3.6697 2.00000
128 -3.6423 2.00000
129 -3.5957 2.00000
130 -3.5863 2.00000
131 -3.4637 2.00000
132 -3.4154 2.00000
133 -3.2483 2.00000
134 -3.2125 2.00000
135 -3.1288 2.00000
136 -3.1057 2.00000
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138 -3.0305 2.00000
139 -2.8722 2.00000
140 -2.8560 2.00000
141 -2.8465 2.00000
142 -2.7984 2.00000
143 -2.6878 2.00000
144 -2.6440 2.00000
145 -2.5708 2.00000
146 -2.4869 2.00000
147 -2.4164 2.00000
148 -2.2517 2.00000
149 -2.1009 2.00000
150 -2.0973 2.00000
151 -2.0352 2.00000
152 -1.9946 2.00000
153 -1.9719 2.00000
154 -1.9439 2.00000
155 -1.9280 2.00000
156 -1.8105 2.00000
157 -1.8027 2.00000
158 -1.7139 2.00000
159 -1.6903 2.00000
160 -1.6265 2.00000
161 -1.6218 2.00000
162 -1.4811 2.00000
163 -1.4699 2.00000
164 -0.5164 0.44371
165 0.6013 -0.00000
166 0.6061 -0.00000
167 1.0752 -0.00000
168 1.0766 -0.00000
169 1.7678 -0.00000
170 1.7873 -0.00000
171 1.8378 -0.00000
172 1.8444 -0.00000
173 1.8621 -0.00000
174 1.8740 -0.00000
175 2.0221 -0.00000
176 2.0273 -0.00000
177 2.2174 -0.00000
178 2.2303 -0.00000
179 2.4168 -0.00000
180 2.4225 -0.00000
181 2.4904 -0.00000
182 2.5004 -0.00000
183 2.5930 -0.00000
184 2.6032 -0.00000
185 2.6131 -0.00000
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187 2.6350 -0.00000
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191 2.8631 -0.00000
192 2.8736 -0.00000
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196 3.5707 -0.00000
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200 3.7233 -0.00000
201 3.7369 -0.00000
202 3.7450 -0.00000
203 3.8473 -0.00000
204 3.8621 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1442 2.00000
3 -24.6309 2.00000
4 -24.5514 2.00000
5 -23.9512 2.00000
6 -21.4688 2.00000
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10 -20.9525 2.00000
11 -20.9498 2.00000
12 -20.9485 2.00000
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14 -20.7954 2.00000
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16 -20.6876 2.00000
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18 -20.5602 2.00000
19 -20.5279 2.00000
20 -20.4908 2.00000
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22 -20.2215 2.00000
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24 -11.8763 2.00000
25 -11.8470 2.00000
26 -11.2460 2.00000
27 -11.2175 2.00000
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31 -10.1932 2.00000
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34 -10.0378 2.00000
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95 -5.1744 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28017.99383-33428.68986 27469.34753 66.11166 -56.07459 -134.66700
Hartree 32447.93567-27157.27838 31484.37733 60.40084 -68.96337 -84.22826
E(xc) -1327.92664 -1329.49537 -1327.34508 0.09082 0.00572 -0.20135
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n-local 896.82324 906.77872 909.11119 -2.77915 2.18961 0.36609
augment -26.08132 -17.56298 -26.09558 1.67492 -1.33648 5.08125
Kinetic 4558.01141 4555.72943 4507.65718 15.53633 -8.14841 15.84718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1520053 -17.5620366 -19.8980079 -0.2943596 -0.5101470 -1.2516006
in kB -2.4010627 -13.3780077 -15.1574507 -0.2242306 -0.3886081 -0.9534158
external PRESSURE = -10.3121737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.467E+02 -.443E+03 -.222E+02 0.689E+02 0.464E+03 0.283E+02 -.222E+02 -.211E+02 -.607E+01 -.182E-03 0.217E-02 -.134E-03
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.566E+02 0.236E+02 0.209E+02 0.618E+01 -.744E-04 -.147E-02 -.235E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.653E+01 -.914E-04 -.189E-02 -.243E-03
-.463E+02 -.450E+03 0.641E+01 0.689E+02 0.471E+03 -.128E+02 -.225E+02 -.207E+02 0.642E+01 -.201E-03 0.202E-02 0.876E-04
-.277E+00 -.202E+03 -.126E+02 -.192E+01 0.195E+03 -.490E+01 0.221E+01 0.602E+01 0.176E+02 0.153E-03 0.308E-02 0.366E-03
0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.647E+01 -.103E-03 -.204E-02 -.930E-05
0.260E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.604E+01 -.499E-04 -.160E-02 0.253E-03
0.402E+02 -.851E+02 0.314E+02 -.453E+02 0.860E+02 -.359E+02 0.511E+01 -.852E+00 0.451E+01 -.579E-05 0.334E-03 -.338E-05
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.466E+01 -.529E-04 -.220E-03 -.220E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.492E-04 -.291E-03 0.357E-05
0.421E+02 -.852E+02 -.291E+02 -.473E+02 0.863E+02 0.335E+02 0.514E+01 -.104E+01 -.448E+01 -.500E-04 0.357E-03 0.605E-04
0.483E+02 -.117E+03 -.116E+02 -.547E+02 0.123E+03 0.106E+02 0.616E+01 -.548E+01 0.106E+01 -.761E-04 0.492E-03 -.429E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.839E+00 -.471E+01 -.578E-04 -.297E-03 -.586E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.832E+00 0.466E+01 -.312E-04 -.229E-03 0.523E-04
-.386E+02 -.115E+03 0.203E+02 0.445E+02 0.121E+03 -.203E+02 -.583E+01 -.563E+01 -.213E-01 0.143E-03 0.566E-03 0.331E-04
0.378E+02 -.820E+02 0.297E+02 -.429E+02 0.829E+02 -.341E+02 0.515E+01 -.909E+00 0.441E+01 -.430E-04 0.369E-03 -.291E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.427E-04 -.223E-03 -.160E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.471E+01 -.476E-04 -.292E-03 0.153E-06
0.348E+02 -.848E+02 -.333E+02 -.398E+02 0.858E+02 0.377E+02 0.505E+01 -.953E+00 -.445E+01 -.946E-04 0.355E-03 0.621E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 -.368E-04 -.301E-03 -.415E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.275E-04 -.231E-03 0.471E-04
0.117E+02 -.140E+03 -.118E+02 -.120E+02 0.147E+03 0.120E+02 0.271E+00 -.687E+01 -.166E+00 0.211E-03 0.149E-02 -.218E-03
0.153E+02 -.477E+03 -.194E+02 -.159E+02 0.474E+03 0.203E+02 0.648E+00 0.338E+01 -.854E+00 0.294E-03 0.445E-02 -.283E-03
-.209E+03 -.750E+03 -.560E+02 0.250E+03 0.764E+03 0.491E+02 -.415E+02 -.138E+02 0.683E+01 -.318E-03 0.349E-02 -.502E-03
-.393E+02 -.765E+03 0.332E+03 0.488E+02 0.784E+03 -.376E+03 -.942E+01 -.185E+02 0.434E+02 0.687E-03 0.366E-02 0.606E-03
0.492E+02 -.783E+03 -.328E+03 -.592E+02 0.801E+03 0.371E+03 0.100E+02 -.180E+02 -.431E+02 -.259E-03 0.342E-02 -.431E-03
0.198E+03 -.745E+03 0.515E+02 -.238E+03 0.757E+03 -.448E+02 0.400E+02 -.126E+02 -.682E+01 0.118E-03 0.322E-02 0.395E-03
0.161E+03 -.767E+03 -.197E+03 -.170E+03 0.776E+03 0.208E+03 0.915E+01 -.880E+01 -.108E+02 0.529E-02 0.532E-03 -.589E-02
-.193E+03 -.701E+03 0.246E+03 0.204E+03 0.701E+03 -.258E+03 -.103E+02 0.614E-01 0.121E+02 -.470E-02 0.346E-02 0.566E-02
-----------------------------------------------------------------------------------------------
-.700E+02 0.125E+01 0.608E+01 -.284E-13 -.909E-12 0.568E-13 0.700E+02 -.131E+01 -.612E+01 -.297E-03 0.306E-01 -.943E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49938 7.77258 0.68518 0.002780 0.000182 -0.000796
6.50158 9.75324 4.81955 0.005819 0.005775 0.009983
0.75107 7.77128 2.09162 0.003143 0.002899 0.007049
0.75287 9.70148 3.44513 0.003132 0.012510 -0.000354
6.54887 13.70154 4.72017 0.009894 0.008379 0.010766
0.79427 13.60989 3.34235 -0.045623 -0.025050 -0.032905
6.50857 11.60786 0.70448 0.021536 0.018045 -0.009593
6.47230 5.80196 4.79053 0.000314 0.000606 0.000172
0.76234 11.60797 2.09164 -0.008528 0.006631 0.002421
0.72449 5.78422 3.40438 0.001768 -0.001206 0.002354
2.58702 16.63799 5.68704 -0.005647 -0.175714 0.043141
6.50129 7.78813 6.11703 -0.000168 0.000096 -0.001742
6.50698 9.70898 10.17646 0.001122 0.017389 0.004412
0.75391 7.79529 7.51544 0.005438 0.008775 0.004036
0.76073 9.77235 8.80255 0.000603 0.010418 -0.013712
6.50870 13.60434 10.27960 0.017727 -0.013069 0.035455
0.76092 13.70301 8.92192 0.031706 0.230001 -0.115474
6.51356 11.75141 6.09728 0.002642 0.002220 0.012993
6.47277 5.78265 10.21591 0.000253 -0.001169 -0.001388
0.75750 11.77064 7.51250 0.001174 -0.030807 -0.021459
0.72566 5.80327 8.83227 0.001479 0.000961 -0.000711
2.66684 7.77209 0.68560 -0.000773 -0.001586 -0.000847
2.67163 9.75041 4.81617 -0.010088 0.008910 0.017273
4.58308 7.77119 2.09005 0.001292 -0.002404 0.003684
4.58873 9.69964 3.44397 -0.005488 0.018863 -0.003458
2.72111 13.65586 4.69211 -0.012309 0.092867 0.061875
4.64035 13.61862 3.34068 0.046470 -0.027972 -0.042989
2.68042 11.60363 0.71506 -0.008949 -0.007906 0.014978
2.64118 5.79819 4.78950 0.001075 0.005637 0.002399
4.59924 11.61170 2.09729 0.019466 0.008314 -0.026902
4.55681 5.78502 3.40321 -0.000939 -0.003740 0.003368
2.66862 7.78452 6.11628 0.003031 0.011234 -0.009461
2.67462 9.71021 10.18068 -0.001553 0.002027 -0.001552
4.58486 7.79246 7.51389 -0.001011 0.001417 0.007737
4.59024 9.76643 8.80357 -0.000930 -0.012418 -0.005474
2.66490 13.59169 10.29862 0.027601 -0.025936 0.036897
4.57277 13.65382 8.93478 0.023992 0.031443 -0.007805
2.67638 11.74398 6.10488 -0.008723 -0.060225 0.025334
2.64073 5.78202 10.21695 0.000912 -0.000333 -0.002397
4.59640 11.75273 7.50414 -0.008025 -0.043708 -0.022372
4.55662 5.80195 8.83245 0.000794 0.001879 -0.002744
4.61111 16.67196 8.04538 -0.105753 -0.080114 -0.011226
2.76362 15.02166 5.62614 -0.101772 -0.124501 -0.040523
0.85491 14.93321 2.30067 0.009112 0.005817 0.014399
2.55740 4.50087 5.86681 -0.001007 0.004464 -0.005246
0.63981 4.47553 2.34079 -0.001249 -0.000905 0.005016
2.77270 14.90902 0.50211 0.002921 0.004315 -0.010520
0.92862 15.14155 8.09604 0.076454 -0.351375 0.151220
2.55612 4.47514 0.44516 -0.000402 -0.000874 -0.003925
0.64177 4.51362 7.74595 -0.000145 -0.000644 0.006064
6.49741 15.06978 5.65453 -0.038806 -0.046138 -0.013249
4.70412 14.92767 2.28577 0.006698 0.002898 0.023258
6.38809 4.50647 5.86971 -0.000895 -0.000138 -0.005105
4.47300 4.47600 2.33999 -0.001050 -0.001320 0.005247
6.60470 14.92654 0.48194 0.000597 0.019836 -0.011625
4.54400 15.04703 8.04978 0.015916 -0.085211 0.070821
6.38899 4.47641 0.44483 -0.001921 -0.001526 -0.004506
4.47246 4.51141 7.74731 -0.000181 -0.000344 0.006213
0.09093 15.02372 1.64604 -0.008577 -0.006218 0.006018
7.14884 4.42378 6.52171 0.004808 0.000196 0.002682
1.39852 4.38794 1.68897 0.005240 0.000276 -0.003693
2.00708 15.02646 1.14861 -0.011059 0.010787 0.016382
0.18615 15.76114 7.98531 -0.199003 0.095420 0.025003
7.14698 4.39009 1.09794 0.005289 0.000254 0.003158
1.40323 4.42741 7.09536 0.005276 -0.001215 -0.003189
7.22090 15.72962 5.63665 0.004199 0.030020 -0.032081
3.93063 15.02612 1.64248 -0.012115 -0.000808 0.006389
3.31735 4.41772 6.51942 0.005709 0.002558 0.003009
5.23118 4.38890 1.68739 0.004744 0.000923 -0.002304
5.84020 15.03273 1.13607 -0.009358 -0.000968 -0.000108
3.31470 4.38821 1.09733 0.005693 0.000772 0.004429
5.23376 4.42711 7.09617 0.005328 -0.000519 -0.002946
3.49316 18.32949 6.93435 -0.036460 0.218221 0.038011
3.53718 17.29578 6.90667 0.044467 -0.128536 0.018917
6.15769 17.06339 7.82009 0.010429 0.009771 -0.040022
2.88558 17.22051 4.23337 0.024024 0.089310 -0.029436
4.29075 17.24624 9.50060 0.015441 -0.024094 0.043806
1.01078 16.95613 5.90226 0.071393 -0.048185 -0.105069
3.33626 20.06597 7.13518 0.048883 0.068498 -0.058941
4.37914 19.75798 5.89696 0.040723 0.265057 -0.048521
-----------------------------------------------------------------------------------
total drift: -0.009136 -0.029794 -0.039424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3500022877 eV
energy without entropy= -444.3314184578 energy(sigma->0) = -444.34380768
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.788
17 0.705 0.921 0.159 1.785
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.717
26 0.704 0.920 0.165 1.789
27 0.709 0.928 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.932 0.152 1.794
37 0.704 0.921 0.167 1.792
38 0.725 0.920 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.488 2.074
43 1.236 2.975 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 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 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.004 0.000 0.151
74 0.960 2.272 0.008 3.241
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.549 0.003 5.057
--------------------------------------------------
tot 61.83 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810200. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9185. 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): 799.817
User time (sec): 797.861
System time (sec): 1.956
Elapsed time (sec): 799.887
Maximum memory used (kb): 1582872.
Average memory used (kb): N/A
Minor page faults: 184604
Major page faults: 0
Voluntary context switches: 9656