./iterations/neb0_image04_iter17_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 11:51:11
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 0.849 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.524- 76 1.58 78 1.63 43 1.66 74 1.71
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
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 2.35 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 2.33 23 2.36 24 2.36 2 2.36
26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 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 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.229 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 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.353 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.598 0.757- 63 1.01 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 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 0.595 0.743- 37 1.64 42 1.64
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 0.594 0.151- 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 0.594 0.106- 47 1.01
63 0.041 0.626 0.725- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 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 0.446 0.740 0.647- 79 1.15
74 0.463 0.687 0.636- 42 1.71 11 1.71
75 0.803 0.675 0.721- 42 1.60
76 0.355 0.680 0.387- 11 1.58
77 0.553 0.681 0.877- 42 1.60
78 0.133 0.668 0.558- 11 1.63
79 0.427 0.785 0.667- 73 1.15
80 0.576 0.746 0.517-
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)
0.848436230 0.307168970 0.062904310
0.848891370 0.385151350 0.444646000
0.098326020 0.307049940 0.192982050
0.098578320 0.383185400 0.317779390
0.856540090 0.541534280 0.436389920
0.103146120 0.537334130 0.306923230
0.848084810 0.458422650 0.065771160
0.844849800 0.229329650 0.442129110
0.099154770 0.458325620 0.192656330
0.094772990 0.228609600 0.313972350
0.337842660 0.658348420 0.524130290
0.848695530 0.307714410 0.564474600
0.849165170 0.383752480 0.939083640
0.098560340 0.308251550 0.693954810
0.099577430 0.386425930 0.812351970
0.849365330 0.536908500 0.950009710
0.098619640 0.540625320 0.824195650
0.850305430 0.464027400 0.561788180
0.844907740 0.228549860 0.942693450
0.099409540 0.464554690 0.691782190
0.094944520 0.229495810 0.814896770
0.348345560 0.307155180 0.062994770
0.349152440 0.384730830 0.444055070
0.598418600 0.307211980 0.192885570
0.599319660 0.383381320 0.317708350
0.353193660 0.539369180 0.433592700
0.606105850 0.538853330 0.309203220
0.351014640 0.458312110 0.066913440
0.344841490 0.229091610 0.442019670
0.600522470 0.459285410 0.195521920
0.594878810 0.228725930 0.313918300
0.348295660 0.307450060 0.564411950
0.349659800 0.383781750 0.939465230
0.598473610 0.307916110 0.693472520
0.599347040 0.385842320 0.812181830
0.350112540 0.536707330 0.951279930
0.598129820 0.540085510 0.822763140
0.350091900 0.463168120 0.562670200
0.344865560 0.228541220 0.942796550
0.600309680 0.464197850 0.691953780
0.594835800 0.229311480 0.814885170
0.602570890 0.660088890 0.741783600
0.353081570 0.592835300 0.521025810
0.112115080 0.589494050 0.211319940
0.333888020 0.177852370 0.541122650
0.083664490 0.176975590 0.215967310
0.361844230 0.588859860 0.046252840
0.123582580 0.598339360 0.757390380
0.333765080 0.177025390 0.041118410
0.083970280 0.178724360 0.714506480
0.853326080 0.594179650 0.526335860
0.614749890 0.589784270 0.210210310
0.833779510 0.178163730 0.541444830
0.583973900 0.177113410 0.215849540
0.862262970 0.589437080 0.044014900
0.592768020 0.595205700 0.742665370
0.833918770 0.177049330 0.041055510
0.583803120 0.178464350 0.714703300
0.012314010 0.593608770 0.151135660
0.933000880 0.174807230 0.601595010
0.182663530 0.173393060 0.155873680
0.262085850 0.593581700 0.106320910
0.041073000 0.625965450 0.724985270
0.932834610 0.173509980 0.101260730
0.183372360 0.175117990 0.654593450
0.945177500 0.621251470 0.524255440
0.513569340 0.593935260 0.150872290
0.432969410 0.174465390 0.601339990
0.682897420 0.173533890 0.155674930
0.762669490 0.593604730 0.104827190
0.432792320 0.173478660 0.101211110
0.683138150 0.175013610 0.654671150
0.445747410 0.740483790 0.646654190
0.462948770 0.687014780 0.636174660
0.803364770 0.675358500 0.720977440
0.355475380 0.679522960 0.387247690
0.553142630 0.680665120 0.876601920
0.132559840 0.667976750 0.557836890
0.427341730 0.784655460 0.666620080
0.575751380 0.746012440 0.516546190
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)
0.84843623 0.30716897 0.06290431
0.84889137 0.38515135 0.44464600
0.09832602 0.30704994 0.19298205
0.09857832 0.38318540 0.31777939
0.85654009 0.54153428 0.43638992
0.10314612 0.53733413 0.30692323
0.84808481 0.45842265 0.06577116
0.84484980 0.22932965 0.44212911
0.09915477 0.45832562 0.19265633
0.09477299 0.22860960 0.31397235
0.33784266 0.65834842 0.52413029
0.84869553 0.30771441 0.56447460
0.84916517 0.38375248 0.93908364
0.09856034 0.30825155 0.69395481
0.09957743 0.38642593 0.81235197
0.84936533 0.53690850 0.95000971
0.09861964 0.54062532 0.82419565
0.85030543 0.46402740 0.56178818
0.84490774 0.22854986 0.94269345
0.09940954 0.46455469 0.69178219
0.09494452 0.22949581 0.81489677
0.34834556 0.30715518 0.06299477
0.34915244 0.38473083 0.44405507
0.59841860 0.30721198 0.19288557
0.59931966 0.38338132 0.31770835
0.35319366 0.53936918 0.43359270
0.60610585 0.53885333 0.30920322
0.35101464 0.45831211 0.06691344
0.34484149 0.22909161 0.44201967
0.60052247 0.45928541 0.19552192
0.59487881 0.22872593 0.31391830
0.34829566 0.30745006 0.56441195
0.34965980 0.38378175 0.93946523
0.59847361 0.30791611 0.69347252
0.59934704 0.38584232 0.81218183
0.35011254 0.53670733 0.95127993
0.59812982 0.54008551 0.82276314
0.35009190 0.46316812 0.56267020
0.34486556 0.22854122 0.94279655
0.60030968 0.46419785 0.69195378
0.59483580 0.22931148 0.81488517
0.60257089 0.66008889 0.74178360
0.35308157 0.59283530 0.52102581
0.11211508 0.58949405 0.21131994
0.33388802 0.17785237 0.54112265
0.08366449 0.17697559 0.21596731
0.36184423 0.58885986 0.04625284
0.12358258 0.59833936 0.75739038
0.33376508 0.17702539 0.04111841
0.08397028 0.17872436 0.71450648
0.85332608 0.59417965 0.52633586
0.61474989 0.58978427 0.21021031
0.83377951 0.17816373 0.54144483
0.58397390 0.17711341 0.21584954
0.86226297 0.58943708 0.04401490
0.59276802 0.59520570 0.74266537
0.83391877 0.17704933 0.04105551
0.58380312 0.17846435 0.71470330
0.01231401 0.59360877 0.15113566
0.93300088 0.17480723 0.60159501
0.18266353 0.17339306 0.15587368
0.26208585 0.59358170 0.10632091
0.04107300 0.62596545 0.72498527
0.93283461 0.17350998 0.10126073
0.18337236 0.17511799 0.65459345
0.94517750 0.62125147 0.52425544
0.51356934 0.59393526 0.15087229
0.43296941 0.17446539 0.60133999
0.68289742 0.17353389 0.15567493
0.76266949 0.59360473 0.10482719
0.43279232 0.17347866 0.10121111
0.68313815 0.17501361 0.65467115
0.44574741 0.74048379 0.64665419
0.46294877 0.68701478 0.63617466
0.80336477 0.67535850 0.72097744
0.35547538 0.67952296 0.38724769
0.55314263 0.68066512 0.87660192
0.13255984 0.66797675 0.55783689
0.42734173 0.78465546 0.66662008
0.57575138 0.74601244 0.51654619
position of ions in cartesian coordinates (Angst):
6.50165167 7.77942277 0.68171036
6.50513946 9.75442012 4.81874431
0.75348212 7.77640819 2.09139665
0.75541552 9.70463008 3.44385787
6.56375236 13.71500548 4.72927102
0.79041903 13.60863164 3.32620684
6.49895871 11.61010372 0.71277916
6.47416850 5.80804858 4.79146812
0.75983292 11.60764632 2.08786674
0.72625490 5.78981245 3.40259999
2.58892209 16.67346375 5.68013623
6.50363872 7.79323669 6.11735800
6.50723761 9.71899206 10.17709357
0.75527774 7.80684041 7.52056870
0.76307180 9.78670039 8.80366951
6.50877146 13.59785205 10.29550223
0.75573216 13.69198498 8.93202255
6.51597554 11.75205074 6.08824457
6.47461250 5.78829946 10.21621402
0.76178525 11.76540499 7.49702346
0.72756935 5.81225678 8.83124817
2.66940686 7.77907352 0.68269070
2.67559006 9.74376995 4.81234025
4.58574157 7.78051205 2.09035107
4.59264649 9.70959199 3.44308799
2.70655834 13.66017173 4.69895682
4.64464974 13.64710721 3.35091569
2.68986029 11.60730416 0.72515835
2.64255482 5.80201993 4.79028209
4.60186374 11.63195415 2.11892188
4.55861581 5.79275865 3.40201424
2.66902447 7.78654171 6.11667905
2.67947801 9.71973336 10.18122896
4.58616312 7.79834499 7.51534200
4.59285630 9.77191976 8.80182566
2.68294741 13.59275718 10.30926793
4.58352862 13.67831364 8.91649807
2.68278924 11.73028844 6.09780325
2.64273927 5.78808065 10.21733134
4.60023311 11.75636759 7.49888302
4.55828622 5.80758840 8.83112246
4.61756099 16.71754325 8.03890174
2.70569938 15.01426537 5.64649217
0.85914907 14.92964421 2.29012913
2.55861729 4.50432469 5.86428685
0.64112935 4.48211919 2.34049389
2.77284852 14.91358259 0.50125405
0.94702567 15.15366230 8.20803647
2.55767518 4.48338043 0.44561090
0.64347265 4.52640889 7.74329250
6.53912308 15.04831265 5.70403856
4.71088988 14.93699438 2.27810378
6.38933576 4.51221026 5.86777840
4.47505039 4.48560964 2.33921759
6.60760737 14.92820138 0.47700092
4.54244061 15.07429860 8.04845771
6.39040293 4.48398674 0.44492924
4.47374169 4.51982382 7.74542548
0.09436349 15.03385443 1.63789644
7.14967904 4.42720287 6.51964154
1.39976890 4.39138732 1.68924360
2.00839008 15.03316885 1.15222735
0.31474651 15.85332618 7.85685387
7.14840490 4.39434846 1.09738886
1.40520073 4.43507324 7.09399941
7.24298970 15.73393898 5.68149251
3.93553321 15.04212318 1.63504223
3.31788789 4.41854536 6.51687782
5.23311122 4.39495400 1.68708969
5.84441257 15.03375211 1.13603951
3.31653083 4.39355524 1.09685111
5.23495596 4.43242969 7.09484147
3.41580698 18.75364056 7.00795959
3.54762272 17.39947372 6.89439020
6.15626457 17.10426444 7.81341997
2.72404338 17.20973439 4.19670390
4.23878729 17.23866096 9.49996292
1.01581931 16.91731277 6.04542341
3.27476241 19.87234111 7.22433513
4.41204040 18.89366026 5.59794536
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088635E+04 (-0.1160657E+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 = 22703.06912969
-Hartree energ DENC = -36889.85248160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.56603734
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02139931
eigenvalues EBANDS = -534.25676340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.63467423 eV
energy without entropy = 2088.61327492 energy(sigma->0) = 2088.62754113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2229220E+04 (-0.2137192E+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 = 22703.06912969
-Hartree energ DENC = -36889.85248160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.56603734
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00646506
eigenvalues EBANDS = -2763.44859169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58501843 eV
energy without entropy = -140.57855337 energy(sigma->0) = -140.58286341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3246985E+03 (-0.3212210E+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 = 22703.06912969
-Hartree energ DENC = -36889.85248160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.56603734
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03192341
eigenvalues EBANDS = -3088.12158942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.28347450 eV
energy without entropy = -465.25155110 energy(sigma->0) = -465.27283337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1224883E+02 (-0.1220342E+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 = 22703.06912969
-Hartree energ DENC = -36889.85248160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.56603734
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03163805
eigenvalues EBANDS = -3100.37070948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.53230921 eV
energy without entropy = -477.50067116 energy(sigma->0) = -477.52176319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4655046E+00 (-0.4652824E+00)
number of electron 325.9999968 magnetization
augmentation part 12.2444450 magnetization
Broyden mixing:
rms(total) = 0.42826E+01 rms(broyden)= 0.42795E+01
rms(prec ) = 0.44800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -36889.85248160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.56603734
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03170307
eigenvalues EBANDS = -3100.83614910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.99781385 eV
energy without entropy = -477.96611078 energy(sigma->0) = -477.98724616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3024817E+02 (-0.1465237E+02)
number of electron 325.9999894 magnetization
augmentation part 8.4252142 magnetization
Broyden mixing:
rms(total) = 0.36667E+01 rms(broyden)= 0.36639E+01
rms(prec ) = 0.39301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37283.92232254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21835502
PAW double counting = 19898.67190771 -19229.92736126
entropy T*S EENTRO = -0.00775687
eigenvalues EBANDS = -2696.73346581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.74963985 eV
energy without entropy = -447.74188298 energy(sigma->0) = -447.74705423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5281967E+01 (-0.1568257E+02)
number of electron 325.9999996 magnetization
augmentation part 9.4442305 magnetization
Broyden mixing:
rms(total) = 0.20303E+01 rms(broyden)= 0.20269E+01
rms(prec ) = 0.21492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7916
1.1632 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37311.21220876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11213961
PAW double counting = 24146.78269746 -23476.65373884
entropy T*S EENTRO = -0.02657307
eigenvalues EBANDS = -2675.98492708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.03160678 eV
energy without entropy = -453.00503371 energy(sigma->0) = -453.02274909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6195249E+01 (-0.9013277E+00)
number of electron 325.9999993 magnetization
augmentation part 9.5081802 magnetization
Broyden mixing:
rms(total) = 0.12536E+01 rms(broyden)= 0.12533E+01
rms(prec ) = 0.13641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
0.4783 0.9582 2.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37351.88088132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43524377
PAW double counting = 29284.99130357 -28615.53138124
entropy T*S EENTRO = 0.00576836
eigenvalues EBANDS = -2632.80741450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83635746 eV
energy without entropy = -446.84212582 energy(sigma->0) = -446.83828024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1168985E+00 (-0.2767548E+01)
number of electron 325.9999897 magnetization
augmentation part 8.1985254 magnetization
Broyden mixing:
rms(total) = 0.19970E+01 rms(broyden)= 0.19903E+01
rms(prec ) = 0.22294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
2.0112 1.0211 0.4142 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37373.80789109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49384479
PAW double counting = 35124.28703237 -34455.96102377
entropy T*S EENTRO = 0.04201362
eigenvalues EBANDS = -2615.72443874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71945893 eV
energy without entropy = -446.76147255 energy(sigma->0) = -446.73346347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2080371E+01 (-0.2657652E+01)
number of electron 325.9999951 magnetization
augmentation part 8.9891498 magnetization
Broyden mixing:
rms(total) = 0.89685E+00 rms(broyden)= 0.88979E+00
rms(prec ) = 0.95298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.0014 1.0216 0.4327 0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37379.04655209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65603695
PAW double counting = 34913.03847397 -34244.14736374
entropy T*S EENTRO = 0.01689880
eigenvalues EBANDS = -2608.10758565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63908786 eV
energy without entropy = -444.65598666 energy(sigma->0) = -444.64472079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3817092E+00 (-0.6654996E-01)
number of electron 325.9999948 magnetization
augmentation part 9.0476931 magnetization
Broyden mixing:
rms(total) = 0.83925E+00 rms(broyden)= 0.83878E+00
rms(prec ) = 0.89123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
1.9985 0.9865 0.4380 0.4380 0.3836 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37379.22388497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71728090
PAW double counting = 34895.38838727 -34226.48173966
entropy T*S EENTRO = 0.02712752
eigenvalues EBANDS = -2607.63555357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25737861 eV
energy without entropy = -444.28450613 energy(sigma->0) = -444.26642112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2954370E+00 (-0.3667428E-01)
number of electron 325.9999950 magnetization
augmentation part 9.0494679 magnetization
Broyden mixing:
rms(total) = 0.51536E+00 rms(broyden)= 0.51376E+00
rms(prec ) = 0.55469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
2.0002 0.7794 0.7794 0.8840 0.5161 0.3448 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37383.20237075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02549793
PAW double counting = 34817.78808111 -34148.89157113
entropy T*S EENTRO = -0.05773669
eigenvalues EBANDS = -2603.57484596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96194159 eV
energy without entropy = -443.90420490 energy(sigma->0) = -443.94269603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2304856E+00 (-0.5936532E+00)
number of electron 325.9999934 magnetization
augmentation part 8.8002041 magnetization
Broyden mixing:
rms(total) = 0.12593E+01 rms(broyden)= 0.12488E+01
rms(prec ) = 0.13326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
1.9955 0.7639 0.7639 0.7532 0.5818 0.3652 0.3652 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37389.07702941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70723104
PAW double counting = 34725.15491136 -34056.16941575
entropy T*S EENTRO = 0.02172585
eigenvalues EBANDS = -2598.78085419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19242720 eV
energy without entropy = -444.21415306 energy(sigma->0) = -444.19966915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6113538E+00 (-0.1398968E+00)
number of electron 325.9999951 magnetization
augmentation part 8.9348917 magnetization
Broyden mixing:
rms(total) = 0.52168E+00 rms(broyden)= 0.51686E+00
rms(prec ) = 0.54869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
1.7405 1.3689 0.9107 0.5685 0.5685 0.4162 0.4162 0.3534 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37389.60645718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80059588
PAW double counting = 34711.90668146 -34042.81543213
entropy T*S EENTRO = -0.10527206
eigenvalues EBANDS = -2597.71219328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58107342 eV
energy without entropy = -443.47580135 energy(sigma->0) = -443.54598273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1759438E+00 (-0.2427039E-01)
number of electron 325.9999944 magnetization
augmentation part 8.9378548 magnetization
Broyden mixing:
rms(total) = 0.82477E+00 rms(broyden)= 0.82345E+00
rms(prec ) = 0.87398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
1.7696 1.7696 1.1441 0.7955 0.7955 0.4968 0.4968 0.3521 0.3521 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37387.24199958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77143784
PAW double counting = 34553.69582233 -33884.38836345
entropy T*S EENTRO = -0.03539124
eigenvalues EBANDS = -2600.50952701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75701721 eV
energy without entropy = -443.72162597 energy(sigma->0) = -443.74522013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5014216E-01 (-0.7123197E+00)
number of electron 325.9999966 magnetization
augmentation part 9.2553087 magnetization
Broyden mixing:
rms(total) = 0.35481E+00 rms(broyden)= 0.33365E+00
rms(prec ) = 0.35519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.3706 1.5412 1.1082 0.7421 0.7421 0.6746 0.5213 0.5213 0.3594 0.3594
0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.52703329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50734072
PAW double counting = 34515.35206425 -33845.76708032
entropy T*S EENTRO = -0.04732086
eigenvalues EBANDS = -2603.17584945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70687505 eV
energy without entropy = -443.65955419 energy(sigma->0) = -443.69110143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5084002E-01 (-0.8991434E-02)
number of electron 325.9999963 magnetization
augmentation part 9.2352825 magnetization
Broyden mixing:
rms(total) = 0.36957E+00 rms(broyden)= 0.36796E+00
rms(prec ) = 0.38749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
2.5021 1.5405 1.1032 1.1032 0.8234 0.8234 0.6496 0.5045 0.5045 0.3536
0.3536 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37387.03623779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78892406
PAW double counting = 34604.38448636 -33934.81758417
entropy T*S EENTRO = -0.01904284
eigenvalues EBANDS = -2601.00926458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75771507 eV
energy without entropy = -443.73867223 energy(sigma->0) = -443.75136746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6274399E-01 (-0.7852332E-01)
number of electron 325.9999953 magnetization
augmentation part 9.0608509 magnetization
Broyden mixing:
rms(total) = 0.39440E+00 rms(broyden)= 0.38589E+00
rms(prec ) = 0.40774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
2.5312 1.4459 1.4459 0.7295 0.7295 0.8279 0.8279 0.3524 0.3524 0.5119
0.5119 0.5019 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37388.71581658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07255946
PAW double counting = 34721.72421645 -34052.21398085
entropy T*S EENTRO = -0.08414331
eigenvalues EBANDS = -2599.42881015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69497108 eV
energy without entropy = -443.61082777 energy(sigma->0) = -443.66692331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4004506E-01 (-0.3332722E-01)
number of electron 325.9999960 magnetization
augmentation part 9.1615673 magnetization
Broyden mixing:
rms(total) = 0.52513E-01 rms(broyden)= 0.41824E-01
rms(prec ) = 0.49092E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
2.4742 1.5579 1.5579 1.1907 0.7011 0.7011 0.3526 0.3526 0.6838 0.5585
0.5585 0.5091 0.5091 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37389.27718425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04838928
PAW double counting = 34756.01742428 -34086.48840154
entropy T*S EENTRO = -0.07949198
eigenvalues EBANDS = -2598.82666573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65492603 eV
energy without entropy = -443.57543405 energy(sigma->0) = -443.62842870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3948126E-01 (-0.2172002E-02)
number of electron 325.9999960 magnetization
augmentation part 9.1614754 magnetization
Broyden mixing:
rms(total) = 0.13144E+00 rms(broyden)= 0.12970E+00
rms(prec ) = 0.13808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.4712 1.6600 1.2803 1.2803 0.7093 0.7093 0.8291 0.3527 0.3527 0.6638
0.4783 0.4783 0.4956 0.4956 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37388.04352879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97878847
PAW double counting = 34748.55957267 -34079.00391274
entropy T*S EENTRO = -0.05982637
eigenvalues EBANDS = -2600.07650442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69440729 eV
energy without entropy = -443.63458092 energy(sigma->0) = -443.67446517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6260358E-02 (-0.1719039E-02)
number of electron 325.9999962 magnetization
augmentation part 9.1954472 magnetization
Broyden mixing:
rms(total) = 0.10780E+00 rms(broyden)= 0.10770E+00
rms(prec ) = 0.11832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
2.3300 2.3300 1.4774 1.4774 0.7054 0.7054 0.9003 0.7175 0.7175 0.3525
0.3525 0.3418 0.4675 0.4675 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37387.49685227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95189533
PAW double counting = 34696.27921230 -34026.70463167
entropy T*S EENTRO = -0.06943737
eigenvalues EBANDS = -2600.59933714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.68814693 eV
energy without entropy = -443.61870956 energy(sigma->0) = -443.66500114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9294086E-03 (-0.2298686E-02)
number of electron 325.9999959 magnetization
augmentation part 9.1568992 magnetization
Broyden mixing:
rms(total) = 0.50789E-01 rms(broyden)= 0.47714E-01
rms(prec ) = 0.50618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
2.3346 2.3346 1.5498 1.5498 0.7172 0.7172 0.8420 0.8420 0.8305 0.3524
0.3524 0.5552 0.5552 0.5053 0.5053 0.3434 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37386.57910817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96026897
PAW double counting = 34666.81775237 -33997.24145700
entropy T*S EENTRO = -0.08277486
eigenvalues EBANDS = -2601.51290274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.68721752 eV
energy without entropy = -443.60444267 energy(sigma->0) = -443.65962590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.9855703E-02 (-0.6246984E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1619479 magnetization
Broyden mixing:
rms(total) = 0.64211E-01 rms(broyden)= 0.63450E-01
rms(prec ) = 0.67597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
2.4724 2.4724 1.8120 1.2883 1.2883 1.2709 0.7173 0.7173 0.3524 0.3524
0.6331 0.6331 0.6649 0.4786 0.4786 0.3426 0.4679 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37385.76603513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95026777
PAW double counting = 34679.45735141 -34009.87858837
entropy T*S EENTRO = -0.06977700
eigenvalues EBANDS = -2602.34129581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69707323 eV
energy without entropy = -443.62729623 energy(sigma->0) = -443.67381423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6345744E-03 (-0.4447450E-03)
number of electron 325.9999958 magnetization
augmentation part 9.1491736 magnetization
Broyden mixing:
rms(total) = 0.33376E-01 rms(broyden)= 0.31958E-01
rms(prec ) = 0.34032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
3.3338 2.5918 2.0270 1.4164 1.4164 1.0555 0.7159 0.7159 0.7679 0.7679
0.3524 0.3524 0.4801 0.4801 0.5766 0.5766 0.5669 0.3428 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37385.35539154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96670891
PAW double counting = 34683.24484022 -34013.66816365
entropy T*S EENTRO = -0.07950890
eigenvalues EBANDS = -2602.75592759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69643865 eV
energy without entropy = -443.61692975 energy(sigma->0) = -443.66993568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3420635E-02 (-0.9642507E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1536475 magnetization
Broyden mixing:
rms(total) = 0.12785E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.13807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
3.6500 2.4163 2.0453 1.3652 1.3652 1.1338 0.7155 0.7155 0.9450 0.9450
0.3524 0.3524 0.7144 0.5843 0.5843 0.4842 0.4842 0.3427 0.5020 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37385.11156815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97264778
PAW double counting = 34681.34740720 -34011.77423168
entropy T*S EENTRO = -0.07807133
eigenvalues EBANDS = -2603.00704700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69985929 eV
energy without entropy = -443.62178795 energy(sigma->0) = -443.67383551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8099943E-03 (-0.1457846E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1541554 magnetization
Broyden mixing:
rms(total) = 0.13979E-01 rms(broyden)= 0.13972E-01
rms(prec ) = 0.14805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
4.5977 2.4474 2.3513 1.5742 1.4152 1.4152 1.1015 1.1015 0.7160 0.7160
0.3524 0.3524 0.7738 0.7738 0.6031 0.6031 0.4817 0.4817 0.3427 0.5256
0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.98712128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97520459
PAW double counting = 34678.17858939 -34008.60754209
entropy T*S EENTRO = -0.07879375
eigenvalues EBANDS = -2603.13201003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70066928 eV
energy without entropy = -443.62187553 energy(sigma->0) = -443.67440470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1048634E-02 (-0.6565344E-04)
number of electron 325.9999959 magnetization
augmentation part 9.1592857 magnetization
Broyden mixing:
rms(total) = 0.13909E-01 rms(broyden)= 0.13539E-01
rms(prec ) = 0.14263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
5.3661 2.6435 2.0800 2.0800 1.3532 1.3532 1.0085 1.0085 0.7160 0.7160
0.8322 0.8322 0.3524 0.3524 0.7160 0.6082 0.6082 0.4818 0.4818 0.3427
0.5278 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.64981155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96591188
PAW double counting = 34675.06600300 -34005.49742297
entropy T*S EENTRO = -0.07651033
eigenvalues EBANDS = -2603.46089184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70171791 eV
energy without entropy = -443.62520758 energy(sigma->0) = -443.67621447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2082685E-03 (-0.7826884E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1610626 magnetization
Broyden mixing:
rms(total) = 0.15485E-01 rms(broyden)= 0.15459E-01
rms(prec ) = 0.16379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
5.5541 2.6340 2.2328 2.2328 1.3358 1.3358 1.1312 1.1312 0.7160 0.7160
1.0207 0.8075 0.8075 0.3524 0.3524 0.7413 0.5989 0.5989 0.4817 0.4817
0.3427 0.5234 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.61204815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96404026
PAW double counting = 34675.66863686 -34006.09901152
entropy T*S EENTRO = -0.07647256
eigenvalues EBANDS = -2603.49807497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70192618 eV
energy without entropy = -443.62545363 energy(sigma->0) = -443.67643533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1949811E-04 (-0.9596354E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1612569 magnetization
Broyden mixing:
rms(total) = 0.90860E-02 rms(broyden)= 0.90519E-02
rms(prec ) = 0.98290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
6.2016 2.7987 2.5360 1.5934 1.5934 1.4131 1.4131 1.0298 1.0298 0.7161
0.7161 0.9405 0.9405 0.3524 0.3524 0.7325 0.7325 0.6037 0.6037 0.4818
0.4818 0.3427 0.5256 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.58503488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96456036
PAW double counting = 34677.07008697 -34007.49934154
entropy T*S EENTRO = -0.07733439
eigenvalues EBANDS = -2603.52584710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70190668 eV
energy without entropy = -443.62457230 energy(sigma->0) = -443.67612856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2131191E-03 (-0.8604527E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1588171 magnetization
Broyden mixing:
rms(total) = 0.48554E-02 rms(broyden)= 0.48208E-02
rms(prec ) = 0.50658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
6.6014 2.9022 2.5177 1.6856 1.6856 1.4517 1.4517 1.0539 1.0539 0.7160
0.7160 0.9818 0.9818 0.3524 0.3524 0.8670 0.7815 0.7815 0.6028 0.6028
0.4817 0.4817 0.3427 0.5249 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.50060030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96496195
PAW double counting = 34678.30568292 -34008.73600200
entropy T*S EENTRO = -0.07736245
eigenvalues EBANDS = -2603.60980382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70211980 eV
energy without entropy = -443.62475736 energy(sigma->0) = -443.67633232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1218900E-03 (-0.1663925E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1583503 magnetization
Broyden mixing:
rms(total) = 0.16407E-02 rms(broyden)= 0.15401E-02
rms(prec ) = 0.16470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
7.0439 3.1485 2.5454 1.8589 1.4961 1.4961 1.3867 1.2342 1.2342 0.9777
0.9777 0.7161 0.7161 0.9348 0.9348 0.3524 0.3524 0.7346 0.7346 0.6030
0.6030 0.4818 0.4818 0.3427 0.5252 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.46189845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96531631
PAW double counting = 34678.55079360 -34008.98128678
entropy T*S EENTRO = -0.07775374
eigenvalues EBANDS = -2603.64841654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70224169 eV
energy without entropy = -443.62448796 energy(sigma->0) = -443.67632378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7105662E-04 (-0.1188083E-05)
number of electron 325.9999959 magnetization
augmentation part 9.1574700 magnetization
Broyden mixing:
rms(total) = 0.28658E-02 rms(broyden)= 0.28111E-02
rms(prec ) = 0.29918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
7.2435 3.3217 2.4959 1.7176 1.7176 1.6303 1.3940 1.3940 1.3303 1.0160
1.0160 0.7161 0.7161 0.9918 0.9918 0.3524 0.3524 0.8060 0.8060 0.7863
0.6027 0.6027 0.4818 0.4818 0.3427 0.5252 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.44290199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96614478
PAW double counting = 34678.89064226 -34009.32108974
entropy T*S EENTRO = -0.07806293
eigenvalues EBANDS = -2603.66804904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70231275 eV
energy without entropy = -443.62424982 energy(sigma->0) = -443.67629177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1730493E-04 (-0.3223343E-06)
number of electron 325.9999959 magnetization
augmentation part 9.1574513 magnetization
Broyden mixing:
rms(total) = 0.18848E-02 rms(broyden)= 0.18846E-02
rms(prec ) = 0.20029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
7.4173 3.5409 2.4772 2.4772 1.6679 1.6679 1.3740 1.3740 1.0100 1.0100
1.0749 1.0749 0.7161 0.7161 0.9238 0.9238 0.8957 0.3524 0.3524 0.7440
0.7440 0.6030 0.6030 0.4818 0.4818 0.3427 0.5252 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.42987204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96635872
PAW double counting = 34678.99532742 -34009.42565064
entropy T*S EENTRO = -0.07796541
eigenvalues EBANDS = -2603.68153200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70233005 eV
energy without entropy = -443.62436464 energy(sigma->0) = -443.67634158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1045811E-04 (-0.1513056E-06)
number of electron 325.9999959 magnetization
augmentation part 9.1574820 magnetization
Broyden mixing:
rms(total) = 0.18013E-02 rms(broyden)= 0.18012E-02
rms(prec ) = 0.19067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
7.5165 3.7660 2.6268 2.6268 1.6574 1.6574 1.2415 1.2415 0.9768 0.9768
0.7161 0.7161 1.3033 0.9952 0.9952 1.0532 1.0532 0.3524 0.3524 0.7982
0.7809 0.7809 0.6028 0.6028 0.4818 0.4818 0.3427 0.5252 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.41081853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96595216
PAW double counting = 34678.73357042 -34009.16375043
entropy T*S EENTRO = -0.07795940
eigenvalues EBANDS = -2603.70033863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70234051 eV
energy without entropy = -443.62438111 energy(sigma->0) = -443.67635405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4841935E-05 (-0.4102675E-07)
number of electron 325.9999959 magnetization
augmentation part 9.1574820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22703.06912969
-Hartree energ DENC = -37384.39870978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96571744
PAW double counting = 34678.53850134 -34008.96876350
entropy T*S EENTRO = -0.07793978
eigenvalues EBANDS = -2603.71215498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70234535 eV
energy without entropy = -443.62440558 energy(sigma->0) = -443.67636543
--------------------------------------------------------------------------------------------------------
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 -89.8527 2 -89.8820 3 -89.8523 4 -89.8599 5 -89.9984
6 -89.9956 7 -89.7240 8 -90.1937 9 -89.7321 10 -90.1860
11 -90.6666 12 -89.8266 13 -89.8655 14 -89.8344 15 -89.9098
16 -89.9831 17 -89.9881 18 -89.8342 19 -90.1810 20 -89.8363
21 -90.1891 22 -89.8507 23 -89.8934 24 -89.8521 25 -89.8483
26 -90.0857 27 -89.9959 28 -89.6994 29 -90.1952 30 -89.7178
31 -90.1880 32 -89.8294 33 -89.8665 34 -89.8337 35 -89.9086
36 -89.9496 37 -90.1253 38 -89.8617 39 -90.1802 40 -89.8778
41 -90.1919 42 -90.5429 43 -76.5994 44 -76.8173 45 -76.9670
46 -76.9714 47 -76.7229 48 -76.4323 49 -76.9700 50 -76.9686
51 -76.5273 52 -76.7832 53 -76.9636 54 -76.9703 55 -76.7763
56 -76.6875 57 -76.9713 58 -76.9655 59 -40.0121 60 -40.2738
61 -40.3069 62 -39.9187 63 -40.0655 64 -40.3033 65 -40.2771
66 -40.3303 67 -39.9225 68 -40.2818 69 -40.3035 70 -39.9197
71 -40.3051 72 -40.2734 73 -36.4296 74 -68.6246 75 -80.8554
76 -80.6602 77 -80.5390 78 -81.0150 79 -77.6092 80 -78.0716
E-fermi : -0.8936 XC(G=0): -5.5444 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2854 2.00000
2 -25.1584 2.00000
3 -24.7156 2.00000
4 -24.5781 2.00000
5 -21.7106 2.00000
6 -21.6675 2.00000
7 -21.5925 2.00000
8 -21.4737 2.00000
9 -21.1800 2.00000
10 -21.1795 2.00000
11 -21.1762 2.00000
12 -21.1731 2.00000
13 -21.0273 2.00000
14 -20.9766 2.00000
15 -20.8135 2.00000
16 -20.7400 2.00000
17 -20.7154 2.00000
18 -20.6790 2.00000
19 -20.6223 2.00000
20 -20.5725 2.00000
21 -20.5247 2.00000
22 -20.4251 2.00000
23 -15.6333 2.00000
24 -12.3701 2.00000
25 -11.6869 2.00000
26 -11.3714 2.00000
27 -11.2958 2.00000
28 -10.9489 2.00000
29 -10.9323 2.00000
30 -10.7397 2.00000
31 -10.6197 2.00000
32 -10.4397 2.00000
33 -10.4255 2.00000
34 -10.3157 2.00000
35 -10.3082 2.00000
36 -10.2105 2.00000
37 -10.1976 2.00000
38 -10.0886 2.00000
39 -10.0531 2.00000
40 -10.0452 2.00000
41 -9.7248 2.00000
42 -9.6806 2.00000
43 -9.6441 2.00000
44 -9.6249 2.00000
45 -9.4976 2.00000
46 -9.3773 2.00000
47 -9.3112 2.00000
48 -9.1613 2.00000
49 -9.0835 2.00000
50 -8.8806 2.00000
51 -8.8557 2.00000
52 -8.7166 2.00000
53 -8.6803 2.00000
54 -8.4836 2.00000
55 -8.3461 2.00000
56 -8.1358 2.00000
57 -8.1008 2.00000
58 -7.9719 2.00000
59 -7.8171 2.00000
60 -7.7985 2.00000
61 -7.6858 2.00000
62 -7.6370 2.00000
63 -7.5914 2.00000
64 -7.5094 2.00000
65 -7.1509 2.00000
66 -7.1086 2.00000
67 -7.0408 2.00000
68 -7.0336 2.00000
69 -6.9586 2.00000
70 -6.9276 2.00000
71 -6.8748 2.00000
72 -6.8537 2.00000
73 -6.7912 2.00000
74 -6.7121 2.00000
75 -6.6660 2.00000
76 -6.5492 2.00000
77 -6.4382 2.00000
78 -6.3368 2.00000
79 -6.3071 2.00000
80 -6.2367 2.00000
81 -5.9881 2.00000
82 -5.8629 2.00000
83 -5.8225 2.00000
84 -5.7782 2.00000
85 -5.7244 2.00000
86 -5.7045 2.00000
87 -5.6718 2.00000
88 -5.6400 2.00000
89 -5.5627 2.00000
90 -5.5476 2.00000
91 -5.3771 2.00000
92 -5.3584 2.00000
93 -5.2529 2.00000
94 -5.1732 2.00000
95 -5.0763 2.00000
96 -5.0212 2.00000
97 -4.9983 2.00000
98 -4.9938 2.00000
99 -4.9734 2.00000
100 -4.9028 2.00000
101 -4.7941 2.00000
102 -4.7721 2.00000
103 -4.7195 2.00000
104 -4.7091 2.00000
105 -4.6922 2.00000
106 -4.6437 2.00000
107 -4.6344 2.00000
108 -4.5784 2.00000
109 -4.5529 2.00000
110 -4.5288 2.00000
111 -4.4749 2.00000
112 -4.4642 2.00000
113 -4.4095 2.00000
114 -4.4052 2.00000
115 -4.3803 2.00000
116 -4.2326 2.00000
117 -4.1942 2.00000
118 -4.1280 2.00000
119 -4.1197 2.00000
120 -4.0817 2.00000
121 -4.0438 2.00000
122 -3.9969 2.00000
123 -3.7714 2.00000
124 -3.7332 2.00000
125 -3.7271 2.00000
126 -3.7101 2.00000
127 -3.6111 2.00000
128 -3.5427 2.00000
129 -3.5002 2.00000
130 -3.4805 2.00000
131 -3.4553 2.00000
132 -3.4432 2.00000
133 -3.2539 2.00000
134 -3.2026 2.00000
135 -3.1597 2.00000
136 -2.7334 2.00000
137 -2.6467 2.00000
138 -2.6328 2.00000
139 -2.5565 2.00000
140 -2.4629 2.00000
141 -2.3360 2.00000
142 -2.3259 2.00000
143 -2.3216 2.00000
144 -2.3030 2.00000
145 -2.2540 2.00000
146 -2.2420 2.00000
147 -2.2289 2.00000
148 -2.1804 2.00000
149 -2.1517 2.00000
150 -2.1096 2.00000
151 -2.0871 2.00000
152 -1.9790 2.00000
153 -1.9665 2.00000
154 -1.9520 2.00000
155 -1.8208 2.00000
156 -1.7457 2.00000
157 -1.6480 2.00000
158 -1.5210 2.00009
159 -1.4486 2.00062
160 -1.2026 2.05125
161 -0.9853 1.69303
162 -0.9683 1.58548
163 -0.8912 0.97979
164 -0.6611 -0.06963
165 0.2986 -0.00000
166 0.6238 -0.00000
167 0.6319 -0.00000
168 0.6933 -0.00000
169 0.6977 -0.00000
170 0.7022 -0.00000
171 0.8750 -0.00000
172 0.9029 -0.00000
173 0.9529 -0.00000
174 0.9866 -0.00000
175 1.0484 -0.00000
176 1.1978 -0.00000
177 1.2185 -0.00000
178 1.3643 -0.00000
179 1.5420 -0.00000
180 1.5879 -0.00000
181 1.6926 -0.00000
182 1.7005 -0.00000
183 2.0644 -0.00000
184 2.0722 -0.00000
185 2.1341 -0.00000
186 2.2091 -0.00000
187 2.2348 -0.00000
188 2.2683 -0.00000
189 2.3930 -0.00000
190 2.4264 -0.00000
191 2.4555 -0.00000
192 2.4763 -0.00000
193 2.5069 -0.00000
194 2.5388 -0.00000
195 2.5539 -0.00000
196 2.7997 -0.00000
197 2.8046 -0.00000
198 2.8748 -0.00000
199 2.9813 -0.00000
200 3.1429 -0.00000
201 3.1659 -0.00000
202 3.1757 -0.00000
203 3.1842 -0.00000
204 3.1937 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2837 2.00000
2 -25.1588 2.00000
3 -24.7150 2.00000
4 -24.5776 2.00000
5 -21.5534 2.00000
6 -21.5518 2.00000
7 -21.5204 2.00000
8 -21.5188 2.00000
9 -21.4731 2.00000
10 -21.4340 2.00000
11 -21.4025 2.00000
12 -20.8606 2.00000
13 -20.8587 2.00000
14 -20.8207 2.00000
15 -20.8181 2.00000
16 -20.8101 2.00000
17 -20.7201 2.00000
18 -20.6229 2.00000
19 -20.6215 2.00000
20 -20.5954 2.00000
21 -20.5576 2.00000
22 -20.5021 2.00000
23 -15.6325 2.00000
24 -11.8410 2.00000
25 -11.8370 2.00000
26 -11.2107 2.00000
27 -11.2004 2.00000
28 -10.9873 2.00000
29 -10.9479 2.00000
30 -10.8343 2.00000
31 -10.8287 2.00000
32 -10.7419 2.00000
33 -10.6366 2.00000
34 -10.5489 2.00000
35 -10.5299 2.00000
36 -10.3556 2.00000
37 -10.3058 2.00000
38 -10.2949 2.00000
39 -10.2590 2.00000
40 -9.7527 2.00000
41 -9.7211 2.00000
42 -9.6986 2.00000
43 -9.5874 2.00000
44 -9.5680 2.00000
45 -9.4469 2.00000
46 -9.3968 2.00000
47 -9.3933 2.00000
48 -9.3814 2.00000
49 -9.3267 2.00000
50 -8.7182 2.00000
51 -8.6820 2.00000
52 -8.6627 2.00000
53 -8.4693 2.00000
54 -8.4621 2.00000
55 -8.3732 2.00000
56 -8.2779 2.00000
57 -8.0751 2.00000
58 -7.9642 2.00000
59 -7.7938 2.00000
60 -7.5464 2.00000
61 -7.5365 2.00000
62 -7.4870 2.00000
63 -7.4330 2.00000
64 -7.3559 2.00000
65 -7.2868 2.00000
66 -7.1719 2.00000
67 -6.9854 2.00000
68 -6.8859 2.00000
69 -6.8442 2.00000
70 -6.8117 2.00000
71 -6.6752 2.00000
72 -6.6422 2.00000
73 -6.4819 2.00000
74 -6.3863 2.00000
75 -6.3605 2.00000
76 -6.0836 2.00000
77 -6.0409 2.00000
78 -5.9885 2.00000
79 -5.9416 2.00000
80 -5.8838 2.00000
81 -5.8627 2.00000
82 -5.8309 2.00000
83 -5.7688 2.00000
84 -5.7006 2.00000
85 -5.6508 2.00000
86 -5.6165 2.00000
87 -5.5296 2.00000
88 -5.4574 2.00000
89 -5.4340 2.00000
90 -5.4012 2.00000
91 -5.3717 2.00000
92 -5.3481 2.00000
93 -5.2999 2.00000
94 -5.2683 2.00000
95 -5.1976 2.00000
96 -5.1566 2.00000
97 -5.0325 2.00000
98 -5.0180 2.00000
99 -4.9913 2.00000
100 -4.9717 2.00000
101 -4.9582 2.00000
102 -4.9082 2.00000
103 -4.8924 2.00000
104 -4.8697 2.00000
105 -4.7906 2.00000
106 -4.7077 2.00000
107 -4.6996 2.00000
108 -4.6364 2.00000
109 -4.5826 2.00000
110 -4.5736 2.00000
111 -4.5128 2.00000
112 -4.4874 2.00000
113 -4.4692 2.00000
114 -4.3573 2.00000
115 -4.3336 2.00000
116 -4.2899 2.00000
117 -4.2755 2.00000
118 -4.2033 2.00000
119 -4.1945 2.00000
120 -4.0639 2.00000
121 -4.0519 2.00000
122 -3.9765 2.00000
123 -3.9424 2.00000
124 -3.9079 2.00000
125 -3.8406 2.00000
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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
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Hartree 33083.72183-27831.99506 32132.95684 76.40554 -55.33916 -46.03359
E(xc) -1327.43420 -1328.66462 -1326.80469 0.08180 0.04697 -0.13129
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Total -4.5847569 -22.8712048 -18.9497600 -0.0893032 0.4241989 -2.7723190
in kB -3.4924715 -17.4223048 -14.4351160 -0.0680273 0.3231366 -2.1118340
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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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0.343E+02 -.845E+02 -.332E+02 -.392E+02 0.854E+02 0.376E+02 0.498E+01 -.948E+00 -.442E+01 0.212E-03 0.384E-03 -.101E-03
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0.138E+02 -.847E+02 -.158E+02 -.139E+02 0.848E+02 0.158E+02 -.286E+00 0.155E+01 0.540E+00 -.186E-02 0.131E-01 0.231E-02
0.252E+02 -.469E+03 -.400E+02 -.284E+02 0.479E+03 0.428E+02 0.321E+01 -.108E+02 -.310E+01 -.546E-02 0.167E-01 0.501E-02
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0.380E+01 -.752E+03 0.351E+03 0.121E+01 0.771E+03 -.396E+03 -.494E+01 -.192E+02 0.457E+02 -.233E-02 0.718E-02 -.521E-02
0.492E+02 -.780E+03 -.334E+03 -.611E+02 0.797E+03 0.377E+03 0.121E+02 -.172E+02 -.434E+02 0.109E-02 0.107E-01 0.566E-02
0.194E+03 -.737E+03 0.317E+02 -.232E+03 0.749E+03 -.218E+02 0.380E+02 -.114E+02 -.101E+02 -.650E-02 0.888E-02 -.204E-02
0.891E+02 -.861E+03 -.130E+03 -.917E+02 0.890E+03 0.134E+03 0.244E+01 -.299E+02 -.372E+01 -.142E-02 0.149E-01 0.144E-02
-.176E+03 -.812E+03 0.243E+03 0.180E+03 0.817E+03 -.247E+03 -.282E+01 -.597E+01 0.306E+01 -.746E-02 0.323E-01 0.104E-01
-----------------------------------------------------------------------------------------------
-.817E+02 0.387E+02 0.208E+02 -.114E-12 -.284E-11 0.142E-12 0.817E+02 -.388E+02 -.208E+02 -.180E-01 0.738E-01 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50165 7.77942 0.68171 -0.002415 0.001137 0.003051
6.50514 9.75442 4.81874 -0.009828 -0.000148 -0.012398
0.75348 7.77641 2.09140 -0.000479 -0.003104 -0.005131
0.75542 9.70463 3.44386 -0.003590 -0.003729 0.010921
6.56375 13.71501 4.72927 -0.041837 -0.058201 -0.000092
0.79042 13.60863 3.32621 0.013420 -0.024741 0.043766
6.49896 11.61010 0.71278 0.014438 -0.024648 -0.001011
6.47417 5.80805 4.79147 0.004379 0.003236 0.001100
0.75983 11.60765 2.08787 0.003085 0.004818 -0.003062
0.72625 5.78981 3.40260 0.002940 0.000111 -0.000263
2.58892 16.67346 5.68014 -0.045024 -0.199564 0.643160
6.50364 7.79324 6.11736 0.002849 -0.002998 0.005836
6.50724 9.71899 10.17709 0.000279 -0.005605 -0.010643
0.75528 7.80684 7.52057 0.002914 -0.013848 -0.001966
0.76307 9.78670 8.80367 -0.003698 -0.027917 0.024121
6.50877 13.59785 10.29550 -0.008026 0.007281 -0.070111
0.75573 13.69198 8.93202 0.051222 0.203483 -0.127679
6.51598 11.75205 6.08824 -0.009381 0.005881 -0.014242
6.47461 5.78830 10.21621 0.004859 0.002352 -0.002916
0.76179 11.76540 7.49702 -0.011456 0.099735 0.080651
0.72757 5.81226 8.83125 0.004801 -0.003498 -0.001700
2.66941 7.77907 0.68269 0.002039 -0.002852 -0.001114
2.67559 9.74377 4.81234 0.001763 0.020253 -0.006830
4.58574 7.78051 2.09035 0.001140 -0.000336 0.000135
4.59265 9.70959 3.44309 0.002128 -0.023417 0.019957
2.70656 13.66017 4.69896 0.053241 0.169669 0.083860
4.64465 13.64711 3.35092 -0.010472 -0.044798 0.011482
2.68986 11.60730 0.72516 -0.002002 0.003458 -0.009157
2.64255 5.80202 4.79028 0.005178 0.002956 0.001154
4.60186 11.63195 2.11892 0.007778 -0.042418 -0.037334
4.55862 5.79276 3.40201 0.003330 0.004254 -0.000715
2.66902 7.78654 6.11668 0.003051 -0.003014 0.001296
2.67948 9.71973 10.18123 -0.003837 0.001628 0.000346
4.58616 7.79834 7.51534 0.001959 -0.003172 -0.003239
4.59286 9.77192 8.80183 0.000422 0.007547 0.008777
2.68295 13.59276 10.30927 -0.084593 -0.033713 -0.039775
4.58353 13.67831 8.91650 -0.054270 -0.023171 0.004756
2.68279 11.73029 6.09780 -0.014839 0.064350 -0.015407
2.64274 5.78808 10.21733 0.003304 0.001491 -0.001863
4.60023 11.75637 7.49888 0.001525 0.024090 0.034741
4.55829 5.80759 8.83112 0.005258 -0.000922 -0.002226
4.61756 16.71754 8.03890 -0.279383 0.176474 -0.266966
2.70570 15.01427 5.64649 0.086786 0.499244 -0.108022
0.85915 14.92964 2.29013 -0.019009 0.042858 -0.033357
2.55862 4.50432 5.86429 -0.003579 -0.001986 -0.001927
0.64113 4.48212 2.34049 -0.005928 -0.003991 0.000479
2.77285 14.91358 0.50125 0.025406 0.022113 0.048524
0.94703 15.15366 8.20804 -0.534832 0.890160 -0.465568
2.55768 4.48338 0.44561 -0.004652 -0.004504 -0.002026
0.64347 4.52641 7.74329 -0.004570 -0.008537 -0.001651
6.53912 15.04831 5.70404 0.052472 0.064662 0.024164
4.71089 14.93699 2.27810 -0.032013 0.032411 -0.002369
6.38934 4.51221 5.86778 -0.004667 -0.001573 -0.003070
4.47505 4.48561 2.33922 -0.005330 -0.002196 0.002340
6.60761 14.92820 0.47700 -0.056347 0.034702 0.086520
4.54244 15.07430 8.04846 0.056415 0.149745 0.020259
6.39040 4.48399 0.44493 -0.005193 -0.001803 -0.002430
4.47374 4.51982 7.74543 -0.004175 -0.005651 0.000505
0.09436 15.03385 1.63790 0.006829 -0.005174 0.007042
7.14968 4.42720 6.51964 0.007003 -0.002912 0.001541
1.39977 4.39139 1.68924 0.006617 -0.003509 -0.004493
2.00839 15.03317 1.15223 0.017324 -0.000826 -0.024572
0.31475 15.85333 7.85685 0.598922 -1.117482 0.641598
7.14840 4.39435 1.09739 0.006531 -0.004595 0.000922
1.40520 4.43507 7.09400 0.005380 -0.005583 -0.003843
7.24299 15.73394 5.68149 -0.094647 -0.021728 -0.096195
3.93553 15.04212 1.63504 0.014776 -0.007050 0.044449
3.31789 4.41855 6.51688 0.008670 -0.002570 0.001555
5.23311 4.39495 1.68709 0.006443 -0.002463 -0.002585
5.84441 15.03375 1.13604 0.028310 0.032510 -0.023107
3.31653 4.39356 1.09685 0.005068 -0.003050 0.002262
5.23496 4.43243 7.09484 0.006834 -0.006279 -0.003725
3.41581 18.75364 7.00796 -0.449038 1.715076 0.618478
3.54762 17.39947 6.89439 -0.011314 -0.537872 -0.377453
6.15626 17.10426 7.81342 0.020801 -0.034226 0.017712
2.72404 17.20973 4.19670 0.072990 -0.067870 -0.135801
4.23879 17.23866 9.49996 0.090909 -0.070303 -0.034851
1.01582 16.91731 6.04542 0.109713 0.018463 -0.171081
3.27476 19.87234 7.22434 -0.230559 -1.222538 0.287817
4.41204 18.89366 5.59795 0.619486 -0.614058 -0.651312
-----------------------------------------------------------------------------------
total drift: 0.009319 0.003421 0.055101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7023453549 eV
energy without entropy= -443.6244055783 energy(sigma->0) = -443.67636543
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.166 1.793
6 0.710 0.929 0.153 1.791
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.927 0.459 2.010
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.712 0.927 0.153 1.792
17 0.705 0.915 0.171 1.790
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.915 0.166 1.786
27 0.710 0.922 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.925 0.153 1.790
37 0.704 0.915 0.168 1.787
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.625 0.943 0.477 2.045
43 1.238 2.958 0.005 4.201
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.942 0.008 4.188
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.136 0.006 0.000 0.143
63 0.137 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.106 0.005 0.000 0.110
74 0.996 2.104 0.007 3.107
75 1.473 3.752 0.005 5.231
76 1.476 3.749 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.471 3.753 0.005 5.229
79 1.481 3.668 0.003 5.152
80 1.498 3.578 0.001 5.077
--------------------------------------------------
tot 61.78 110.28 4.99 177.05
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 837.602
User time (sec): 835.566
System time (sec): 2.036
Elapsed time (sec): 837.668
Maximum memory used (kb): 1596784.
Average memory used (kb): N/A
Minor page faults: 196829
Major page faults: 0
Voluntary context switches: 8751