iterations/neb0_image04_iter21_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 12:47:50
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 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 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 0.335 0.659 0.527- 76 1.60 78 1.64 43 1.66 74 1.68
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 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.36
17 0.098 0.542 0.823- 48 1.63 16 2.36 36 2.38 20 2.43
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 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.43
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 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36
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 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 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 2.35 17 2.38
37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
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 2.38 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 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.70
43 0.357 0.594 0.519- 26 1.65 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 0.126 0.599 0.756- 63 0.97 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 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 1.65 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.039 0.624 0.728- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 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 0.442 0.743 0.650- 79 0.97
74 0.462 0.687 0.636- 11 1.68 42 1.70
75 0.805 0.675 0.721- 42 1.61
76 0.360 0.679 0.387- 11 1.60
77 0.554 0.681 0.877- 42 1.60
78 0.128 0.668 0.557- 11 1.64
79 0.426 0.780 0.668- 73 0.97
80 0.584 0.748 0.512-
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)
0.848396850 0.307144070 0.062881530
0.848821020 0.385134790 0.444677180
0.098304240 0.307017880 0.193027240
0.098499230 0.383171990 0.317770170
0.856349270 0.541586970 0.436625950
0.103217440 0.537305430 0.306979680
0.848128230 0.458365550 0.065760930
0.844873290 0.229326840 0.442144930
0.099178520 0.458322470 0.192685320
0.094786110 0.228593540 0.313959220
0.335235580 0.659004660 0.526530210
0.848705550 0.307693290 0.564449580
0.849132700 0.383737540 0.939111820
0.098575950 0.308188310 0.693998440
0.099512730 0.386294320 0.812363460
0.848292420 0.536896790 0.949976960
0.098476010 0.542037920 0.823161970
0.850157940 0.464000620 0.561756720
0.844949070 0.228534800 0.942683440
0.099166360 0.464422860 0.691936580
0.094979230 0.229468290 0.814854740
0.348330910 0.307122570 0.062959580
0.349096060 0.384761130 0.444088650
0.598385820 0.307181720 0.192962530
0.599292940 0.383329100 0.317758990
0.353626460 0.539959510 0.434080940
0.606217190 0.538532460 0.308715980
0.350988940 0.458322830 0.066841750
0.344883460 0.229085940 0.442021890
0.600535980 0.459084820 0.195211750
0.594902330 0.228710330 0.313911850
0.348312490 0.307437800 0.564367090
0.349603490 0.383773260 0.939541600
0.598490950 0.307888050 0.693518810
0.599302140 0.385826670 0.812152470
0.349750010 0.536671090 0.951106780
0.597636360 0.540169120 0.822958760
0.350022260 0.463276550 0.562755710
0.344887520 0.228521260 0.942787380
0.600283780 0.464240240 0.692204620
0.594874630 0.229292550 0.814858010
0.601947500 0.660390480 0.740965360
0.357251880 0.594054820 0.519252340
0.111915420 0.589501110 0.211358060
0.333869470 0.177854480 0.541158290
0.083611180 0.176957980 0.215934670
0.361932360 0.588781760 0.046376000
0.125646620 0.598920420 0.755696100
0.333714830 0.177003450 0.041136370
0.083917420 0.178678920 0.714485070
0.852859040 0.594283220 0.526011170
0.614151570 0.589822600 0.210726890
0.833749250 0.178160220 0.541467420
0.583924260 0.177094210 0.215832460
0.862135530 0.589400310 0.044271010
0.593019850 0.595307840 0.742795890
0.833867180 0.177036260 0.041078930
0.583762250 0.178433970 0.714683360
0.012361860 0.593586960 0.151247480
0.933025610 0.174776310 0.601600700
0.182685120 0.173360980 0.155867030
0.262211970 0.593582750 0.106119620
0.039227140 0.624145440 0.728263680
0.932856720 0.173470600 0.101251940
0.183381330 0.175067850 0.654598320
0.944417770 0.621204350 0.523093870
0.513657470 0.593882840 0.151117090
0.433016380 0.174440970 0.601349640
0.682909420 0.173494290 0.155678850
0.762838030 0.593666800 0.104611860
0.432795580 0.173440360 0.101212720
0.683163250 0.174967640 0.654677840
0.441860260 0.743107480 0.649930090
0.461599280 0.686678080 0.635927230
0.804523790 0.675164880 0.720912710
0.360067790 0.678502540 0.387274160
0.553835330 0.680552900 0.876898530
0.127502650 0.668356600 0.557246240
0.426142790 0.780235730 0.667696780
0.583526040 0.747629990 0.512304410
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)
0.84839685 0.30714407 0.06288153
0.84882102 0.38513479 0.44467718
0.09830424 0.30701788 0.19302724
0.09849923 0.38317199 0.31777017
0.85634927 0.54158697 0.43662595
0.10321744 0.53730543 0.30697968
0.84812823 0.45836555 0.06576093
0.84487329 0.22932684 0.44214493
0.09917852 0.45832247 0.19268532
0.09478611 0.22859354 0.31395922
0.33523558 0.65900466 0.52653021
0.84870555 0.30769329 0.56444958
0.84913270 0.38373754 0.93911182
0.09857595 0.30818831 0.69399844
0.09951273 0.38629432 0.81236346
0.84829242 0.53689679 0.94997696
0.09847601 0.54203792 0.82316197
0.85015794 0.46400062 0.56175672
0.84494907 0.22853480 0.94268344
0.09916636 0.46442286 0.69193658
0.09497923 0.22946829 0.81485474
0.34833091 0.30712257 0.06295958
0.34909606 0.38476113 0.44408865
0.59838582 0.30718172 0.19296253
0.59929294 0.38332910 0.31775899
0.35362646 0.53995951 0.43408094
0.60621719 0.53853246 0.30871598
0.35098894 0.45832283 0.06684175
0.34488346 0.22908594 0.44202189
0.60053598 0.45908482 0.19521175
0.59490233 0.22871033 0.31391185
0.34831249 0.30743780 0.56436709
0.34960349 0.38377326 0.93954160
0.59849095 0.30788805 0.69351881
0.59930214 0.38582667 0.81215247
0.34975001 0.53667109 0.95110678
0.59763636 0.54016912 0.82295876
0.35002226 0.46327655 0.56275571
0.34488752 0.22852126 0.94278738
0.60028378 0.46424024 0.69220462
0.59487463 0.22929255 0.81485801
0.60194750 0.66039048 0.74096536
0.35725188 0.59405482 0.51925234
0.11191542 0.58950111 0.21135806
0.33386947 0.17785448 0.54115829
0.08361118 0.17695798 0.21593467
0.36193236 0.58878176 0.04637600
0.12564662 0.59892042 0.75569610
0.33371483 0.17700345 0.04113637
0.08391742 0.17867892 0.71448507
0.85285904 0.59428322 0.52601117
0.61415157 0.58982260 0.21072689
0.83374925 0.17816022 0.54146742
0.58392426 0.17709421 0.21583246
0.86213553 0.58940031 0.04427101
0.59301985 0.59530784 0.74279589
0.83386718 0.17703626 0.04107893
0.58376225 0.17843397 0.71468336
0.01236186 0.59358696 0.15124748
0.93302561 0.17477631 0.60160070
0.18268512 0.17336098 0.15586703
0.26221197 0.59358275 0.10611962
0.03922714 0.62414544 0.72826368
0.93285672 0.17347060 0.10125194
0.18338133 0.17506785 0.65459832
0.94441777 0.62120435 0.52309387
0.51365747 0.59388284 0.15111709
0.43301638 0.17444097 0.60134964
0.68290942 0.17349429 0.15567885
0.76283803 0.59366680 0.10461186
0.43279558 0.17344036 0.10121272
0.68316325 0.17496764 0.65467784
0.44186026 0.74310748 0.64993009
0.46159928 0.68667808 0.63592723
0.80452379 0.67516488 0.72091271
0.36006779 0.67850254 0.38727416
0.55383533 0.68055290 0.87689853
0.12750265 0.66835660 0.55724624
0.42614279 0.78023573 0.66769678
0.58352604 0.74762999 0.51230441
position of ions in cartesian coordinates (Angst):
6.50134990 7.77879215 0.68146349
6.50460036 9.75400072 4.81908222
0.75331522 7.77559623 2.09188639
0.75480945 9.70429045 3.44375795
6.56229009 13.71633992 4.73182894
0.79096556 13.60790478 3.32681861
6.49929144 11.60865759 0.71266830
6.47434851 5.80797742 4.79163956
0.76001492 11.60756654 2.08818091
0.72635544 5.78940571 3.40245770
2.56894377 16.69008382 5.70614478
6.50371550 7.79270180 6.11708686
6.50698879 9.71861369 10.17739896
0.75539736 7.80523878 7.52104153
0.76257600 9.78336721 8.80379403
6.50054964 13.59755548 10.29514731
0.75463151 13.72776077 8.92082029
6.51484531 11.75137250 6.08790363
6.47492922 5.78791805 10.21610554
0.75992173 11.76206624 7.49869662
0.72783534 5.81155981 8.83079268
2.66929460 7.77824763 0.68230934
2.67515802 9.74453733 4.81270416
4.58549038 7.77974568 2.09118511
4.59244173 9.70826945 3.44363679
2.70987493 13.67512254 4.70424801
4.64550295 13.63898079 3.34563534
2.68966335 11.60757566 0.72438142
2.64287644 5.80187633 4.79030615
4.60196727 11.62687397 2.11556049
4.55879605 5.79236356 3.40194434
2.66915344 7.78623121 6.11619289
2.67904650 9.71951834 10.18205660
4.58629600 7.79763433 7.51584366
4.59251223 9.77152341 8.80150748
2.68016930 13.59183936 10.30739146
4.57974719 13.68043117 8.91861805
2.68225558 11.73303456 6.09872995
2.64290755 5.78757514 10.21723196
4.60003463 11.75744117 7.50160144
4.55858378 5.80710898 8.83082812
4.61278389 16.72518137 8.03003426
2.73765688 15.04515118 5.62727261
0.85761906 14.92982301 2.29054225
2.55847514 4.50437813 5.86467309
0.64072083 4.48167319 2.34014016
2.77352387 14.91160461 0.50258877
0.96284261 15.16837834 8.18967512
2.55729011 4.48282478 0.44580554
0.64306758 4.52525806 7.74306047
6.53554411 15.05093569 5.70051981
4.70630490 14.93796513 2.28370210
6.38910388 4.51212136 5.86802321
4.47467000 4.48512338 2.33903249
6.60663078 14.92727013 0.47977645
4.54437041 15.07688542 8.04987219
6.39000759 4.48365573 0.44518304
4.47342850 4.51905441 7.74520939
0.09473017 15.03330207 1.63910827
7.14986855 4.42641978 6.51970320
1.39993434 4.39057485 1.68917153
2.00935655 15.03319544 1.15004591
0.30060150 15.80723224 7.89238285
7.14857433 4.39335111 1.09729360
1.40526947 4.43380338 7.09405219
7.23716781 15.73274561 5.66890427
3.93620856 15.04079558 1.63769519
3.31824782 4.41792689 6.51698240
5.23320318 4.39395109 1.68713217
5.84570411 15.03532411 1.13370593
3.31655581 4.39258525 1.09686856
5.23514830 4.43126544 7.09491397
3.38601936 18.82008866 7.04346137
3.53728144 17.39094639 6.89170873
6.16514626 17.09936078 7.81271848
2.75923548 17.18389103 4.19699076
4.24409552 17.23581886 9.50317736
0.97706556 16.92693292 6.03902239
3.26557481 19.76040615 7.23600361
4.47161840 18.93462665 5.55197609
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2356
Maximum index for augmentation-charges 4210 (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) : 0.2091200E+04 (-0.1161100E+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 = 22734.59314200
-Hartree energ DENC = -36914.26069096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76453037
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01336270
eigenvalues EBANDS = -538.99742813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.20026885 eV
energy without entropy = 2091.18690616 energy(sigma->0) = 2091.19581462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231656E+04 (-0.2140640E+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 = 22734.59314200
-Hartree energ DENC = -36914.26069096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76453037
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00831562
eigenvalues EBANDS = -2770.63167512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.45565645 eV
energy without entropy = -140.44734083 energy(sigma->0) = -140.45288458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3254214E+03 (-0.3219916E+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 = 22734.59314200
-Hartree energ DENC = -36914.26069096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76453037
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02977130
eigenvalues EBANDS = -3096.03161533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.87705234 eV
energy without entropy = -465.84728104 energy(sigma->0) = -465.86712857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1223352E+02 (-0.1218069E+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 = 22734.59314200
-Hartree energ DENC = -36914.26069096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76453037
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03160562
eigenvalues EBANDS = -3108.26330405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.11057538 eV
energy without entropy = -478.07896976 energy(sigma->0) = -478.10004018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4688162E+00 (-0.4685741E+00)
number of electron 325.9999902 magnetization
augmentation part 12.2700917 magnetization
Broyden mixing:
rms(total) = 0.42918E+01 rms(broyden)= 0.42886E+01
rms(prec ) = 0.44891E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -36914.26069096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76453037
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03163138
eigenvalues EBANDS = -3108.73209451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.57939160 eV
energy without entropy = -478.54776022 energy(sigma->0) = -478.56884780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3088774E+02 (-0.1467442E+02)
number of electron 325.9999961 magnetization
augmentation part 8.4047927 magnetization
Broyden mixing:
rms(total) = 0.38343E+01 rms(broyden)= 0.38319E+01
rms(prec ) = 0.41296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
0.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37311.45490262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47327148
PAW double counting = 19903.58609858 -19234.84918108
entropy T*S EENTRO = -0.00118106
eigenvalues EBANDS = -2700.92077325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69165175 eV
energy without entropy = -447.69047069 energy(sigma->0) = -447.69125806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6427989E+01 (-0.2588765E+02)
number of electron 325.9999908 magnetization
augmentation part 9.4607379 magnetization
Broyden mixing:
rms(total) = 0.20954E+01 rms(broyden)= 0.20923E+01
rms(prec ) = 0.22141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7750
1.1533 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37341.52016779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26486281
PAW double counting = 23901.31341066 -23231.24008627
entropy T*S EENTRO = -0.02848623
eigenvalues EBANDS = -2678.38419008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.11964068 eV
energy without entropy = -454.09115445 energy(sigma->0) = -454.11014527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6090610E+01 (-0.9096655E+00)
number of electron 325.9999909 magnetization
augmentation part 9.5191638 magnetization
Broyden mixing:
rms(total) = 0.12833E+01 rms(broyden)= 0.12831E+01
rms(prec ) = 0.13938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
0.4484 0.9616 2.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37385.40467723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60135472
PAW double counting = 29111.25869621 -28441.81207088
entropy T*S EENTRO = 0.00126821
eigenvalues EBANDS = -2632.14861772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.02903048 eV
energy without entropy = -448.03029869 energy(sigma->0) = -448.02945322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2309578E+01 (-0.2223112E+01)
number of electron 325.9999924 magnetization
augmentation part 8.9799576 magnetization
Broyden mixing:
rms(total) = 0.95869E+00 rms(broyden)= 0.95328E+00
rms(prec ) = 0.10237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
2.0442 0.9916 0.4264 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37412.45183038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63036217
PAW double counting = 34933.64928578 -34265.23588032
entropy T*S EENTRO = 0.02253591
eigenvalues EBANDS = -2607.80894164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71945227 eV
energy without entropy = -445.74198818 energy(sigma->0) = -445.72696424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7946429E+00 (-0.3957101E+00)
number of electron 325.9999928 magnetization
augmentation part 8.8992952 magnetization
Broyden mixing:
rms(total) = 0.99207E+00 rms(broyden)= 0.99145E+00
rms(prec ) = 0.10537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
1.9537 0.9855 0.4388 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37413.67728503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75655351
PAW double counting = 35109.14227249 -34440.58097778
entropy T*S EENTRO = -0.00932131
eigenvalues EBANDS = -2606.03106747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92480939 eV
energy without entropy = -444.91548807 energy(sigma->0) = -444.92170228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7071641E+00 (-0.1207578E+00)
number of electron 325.9999921 magnetization
augmentation part 9.1023789 magnetization
Broyden mixing:
rms(total) = 0.60300E+00 rms(broyden)= 0.60132E+00
rms(prec ) = 0.65584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
1.7427 0.9157 0.9157 0.9254 0.4646 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37413.21454969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33454566
PAW double counting = 34632.34375786 -33963.42827648
entropy T*S EENTRO = 0.00700036
eigenvalues EBANDS = -2605.73513915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21764524 eV
energy without entropy = -444.22464560 energy(sigma->0) = -444.21997869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3657306E+00 (-0.1098827E+01)
number of electron 325.9999914 magnetization
augmentation part 9.4764159 magnetization
Broyden mixing:
rms(total) = 0.70462E+00 rms(broyden)= 0.69946E+00
rms(prec ) = 0.80954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.1664 1.0090 1.0090 0.7318 0.7318 0.4465 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37413.56143212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05603774
PAW double counting = 34003.34705515 -33334.02775246
entropy T*S EENTRO = -0.00271095
eigenvalues EBANDS = -2605.86958942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58337585 eV
energy without entropy = -444.58066490 energy(sigma->0) = -444.58247220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1921725E+00 (-0.3920261E+00)
number of electron 325.9999913 magnetization
augmentation part 8.8414942 magnetization
Broyden mixing:
rms(total) = 0.10759E+01 rms(broyden)= 0.10688E+01
rms(prec ) = 0.11434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
2.1641 1.0085 1.0085 0.7316 0.7316 0.4467 0.2694 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37414.16881016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28751911
PAW double counting = 34880.90561400 -34211.67626883
entropy T*S EENTRO = -0.02480996
eigenvalues EBANDS = -2606.18946373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39120336 eV
energy without entropy = -444.36639340 energy(sigma->0) = -444.38293337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2625929E+00 (-0.2606190E-01)
number of electron 325.9999917 magnetization
augmentation part 8.8330477 magnetization
Broyden mixing:
rms(total) = 0.95337E+00 rms(broyden)= 0.95327E+00
rms(prec ) = 0.10244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.1131 0.9989 0.9989 0.7553 0.7553 0.4491 0.2700 0.1180 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37414.38240939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36165358
PAW double counting = 34882.24586368 -34213.00890388
entropy T*S EENTRO = -0.06191592
eigenvalues EBANDS = -2605.75791475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12861047 eV
energy without entropy = -444.06669455 energy(sigma->0) = -444.10797183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2000008E+00 (-0.4388619E-02)
number of electron 325.9999914 magnetization
augmentation part 8.8871504 magnetization
Broyden mixing:
rms(total) = 0.82002E+00 rms(broyden)= 0.81986E+00
rms(prec ) = 0.88202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
1.8368 1.2457 1.2457 0.7628 0.7628 0.4342 0.4219 0.4219 0.2764 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37413.11286972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17200492
PAW double counting = 34682.56822061 -34013.26987130
entropy T*S EENTRO = -0.08750408
eigenvalues EBANDS = -2606.67360633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92860970 eV
energy without entropy = -443.84110562 energy(sigma->0) = -443.89944168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1652326E+00 (-0.1928818E+00)
number of electron 325.9999914 magnetization
augmentation part 9.2591277 magnetization
Broyden mixing:
rms(total) = 0.46858E+00 rms(broyden)= 0.46506E+00
rms(prec ) = 0.50064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.2815 1.5304 1.3646 0.8629 0.8629 0.6526 0.4534 0.4067 0.4067 0.2868
0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37410.48385807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80691435
PAW double counting = 34099.82934531 -33430.26028515
entropy T*S EENTRO = -0.07969401
eigenvalues EBANDS = -2609.05081576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76337713 eV
energy without entropy = -443.68368311 energy(sigma->0) = -443.73681245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2206447E-01 (-0.4343352E-01)
number of electron 325.9999920 magnetization
augmentation part 9.2149580 magnetization
Broyden mixing:
rms(total) = 0.16706E+00 rms(broyden)= 0.16180E+00
rms(prec ) = 0.16902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
2.3730 1.4093 1.4093 0.8478 0.8478 0.5698 0.5698 0.3811 0.3811 0.4163
0.2820 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37411.19840128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06067229
PAW double counting = 34173.30970779 -33503.72824100
entropy T*S EENTRO = -0.08845246
eigenvalues EBANDS = -2608.61574315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78544160 eV
energy without entropy = -443.69698914 energy(sigma->0) = -443.75595745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8525210E-01 (-0.9900754E-02)
number of electron 325.9999918 magnetization
augmentation part 9.2798926 magnetization
Broyden mixing:
rms(total) = 0.25984E+00 rms(broyden)= 0.25960E+00
rms(prec ) = 0.28558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
2.4943 1.5897 1.5897 0.7891 0.7509 0.7509 0.7014 0.7014 0.4559 0.4082
0.4082 0.2847 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37412.57622548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07330115
PAW double counting = 34254.54395296 -33584.98511377
entropy T*S EENTRO = -0.08758366
eigenvalues EBANDS = -2607.31404110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87069370 eV
energy without entropy = -443.78311004 energy(sigma->0) = -443.84149914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.7760337E-02 (-0.2260298E-01)
number of electron 325.9999921 magnetization
augmentation part 9.2219759 magnetization
Broyden mixing:
rms(total) = 0.15103E+00 rms(broyden)= 0.14658E+00
rms(prec ) = 0.15486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.5419 1.7989 1.7989 1.0372 1.0372 0.8690 0.8036 0.8036 0.4039 0.4039
0.4263 0.4024 0.2857 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37414.00290636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21127488
PAW double counting = 34440.82427012 -33771.31188496
entropy T*S EENTRO = -0.05250309
eigenvalues EBANDS = -2606.00620015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86293336 eV
energy without entropy = -443.81043027 energy(sigma->0) = -443.84543233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1782389E-01 (-0.9537094E-02)
number of electron 325.9999921 magnetization
augmentation part 9.1526316 magnetization
Broyden mixing:
rms(total) = 0.11337E+00 rms(broyden)= 0.11296E+00
rms(prec ) = 0.12819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.6279 1.8810 1.8810 1.0018 1.0018 0.9321 0.9321 0.7011 0.7011 0.4048
0.4048 0.4407 0.4407 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.67942046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37170482
PAW double counting = 34648.71890273 -33979.24108551
entropy T*S EENTRO = -0.06178253
eigenvalues EBANDS = -2604.46409250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88075724 eV
energy without entropy = -443.81897471 energy(sigma->0) = -443.86016307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2819084E-02 (-0.1223945E-02)
number of electron 325.9999920 magnetization
augmentation part 9.1506690 magnetization
Broyden mixing:
rms(total) = 0.97277E-01 rms(broyden)= 0.95857E-01
rms(prec ) = 0.10421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
2.5533 1.6288 1.6288 1.3118 1.3118 0.9661 0.9661 0.7091 0.7091 0.7418
0.4043 0.4043 0.4359 0.4359 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37416.26407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41987469
PAW double counting = 34702.80053176 -34033.31932108
entropy T*S EENTRO = -0.08027318
eigenvalues EBANDS = -2603.90969364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87793816 eV
energy without entropy = -443.79766498 energy(sigma->0) = -443.85118043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5897097E-03 (-0.5538638E-02)
number of electron 325.9999920 magnetization
augmentation part 9.2139844 magnetization
Broyden mixing:
rms(total) = 0.60939E-01 rms(broyden)= 0.60040E-01
rms(prec ) = 0.66807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
2.5136 2.0411 1.6114 1.6114 1.1338 1.1338 0.9542 0.7108 0.7108 0.6719
0.6719 0.4041 0.4041 0.4419 0.4419 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.65261917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34810829
PAW double counting = 34610.60501663 -33941.10393596
entropy T*S EENTRO = -0.07571468
eigenvalues EBANDS = -2604.47321975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87734845 eV
energy without entropy = -443.80163377 energy(sigma->0) = -443.85211022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3368957E-02 (-0.4298504E-03)
number of electron 325.9999920 magnetization
augmentation part 9.1997131 magnetization
Broyden mixing:
rms(total) = 0.28555E-01 rms(broyden)= 0.28522E-01
rms(prec ) = 0.30994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
2.5671 2.5255 1.5141 1.5141 1.1209 1.1209 0.9247 0.9247 0.7180 0.7180
0.7195 0.7195 0.4042 0.4042 0.4392 0.4392 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.37390429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35433821
PAW double counting = 34605.71596058 -33936.20918078
entropy T*S EENTRO = -0.07563597
eigenvalues EBANDS = -2604.76731135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88071741 eV
energy without entropy = -443.80508143 energy(sigma->0) = -443.85550542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2448039E-02 (-0.4309828E-03)
number of electron 325.9999920 magnetization
augmentation part 9.1814273 magnetization
Broyden mixing:
rms(total) = 0.16825E-01 rms(broyden)= 0.16549E-01
rms(prec ) = 0.18763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
3.1171 2.5027 1.3087 1.3087 1.2787 1.2787 1.1429 1.1429 0.6938 0.6938
0.7643 0.7432 0.7432 0.4042 0.4042 0.4398 0.4398 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.81789940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40671750
PAW double counting = 34672.68875695 -34003.19483264
entropy T*S EENTRO = -0.07686868
eigenvalues EBANDS = -2604.36405539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88316545 eV
energy without entropy = -443.80629677 energy(sigma->0) = -443.85754255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1980817E-02 (-0.1055931E-03)
number of electron 325.9999920 magnetization
augmentation part 9.1823626 magnetization
Broyden mixing:
rms(total) = 0.22426E-01 rms(broyden)= 0.22292E-01
rms(prec ) = 0.24454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
3.3463 2.5259 2.1021 1.3926 1.3926 1.1816 1.1816 0.7064 0.7064 0.8576
0.8576 0.8428 0.7758 0.7758 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.86781987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41740431
PAW double counting = 34680.02161684 -34010.53047861
entropy T*S EENTRO = -0.07401825
eigenvalues EBANDS = -2604.32686690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88514626 eV
energy without entropy = -443.81112802 energy(sigma->0) = -443.86047351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1510638E-02 (-0.1042700E-03)
number of electron 325.9999920 magnetization
augmentation part 9.1801684 magnetization
Broyden mixing:
rms(total) = 0.22726E-01 rms(broyden)= 0.22501E-01
rms(prec ) = 0.24628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
4.2253 2.6015 2.4242 1.5040 1.5040 1.1297 1.1297 0.9181 0.9181 0.7050
0.7050 0.7475 0.7475 0.7267 0.7267 0.4042 0.4042 0.4395 0.4395 0.2855
0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.52276011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41112010
PAW double counting = 34664.69403540 -33995.20258962
entropy T*S EENTRO = -0.07799481
eigenvalues EBANDS = -2604.66348407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88665690 eV
energy without entropy = -443.80866209 energy(sigma->0) = -443.86065863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5484017E-03 (-0.9406151E-04)
number of electron 325.9999920 magnetization
augmentation part 9.1869630 magnetization
Broyden mixing:
rms(total) = 0.14755E-01 rms(broyden)= 0.14724E-01
rms(prec ) = 0.15667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
4.4924 2.6275 2.4079 1.5331 1.5331 1.0848 1.0848 0.9968 0.9968 0.8233
0.7708 0.7708 0.7356 0.7356 0.6789 0.6789 0.4042 0.4042 0.4395 0.4395
0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.56744371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41102421
PAW double counting = 34666.19093961 -33996.70161452
entropy T*S EENTRO = -0.07860776
eigenvalues EBANDS = -2604.61651934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88720530 eV
energy without entropy = -443.80859754 energy(sigma->0) = -443.86100271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1419472E-03 (-0.1937060E-04)
number of electron 325.9999920 magnetization
augmentation part 9.1902421 magnetization
Broyden mixing:
rms(total) = 0.10778E-01 rms(broyden)= 0.10754E-01
rms(prec ) = 0.11699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
5.1940 2.5923 2.5162 1.5845 1.5845 1.4613 1.0722 1.0722 0.8984 0.8984
0.6953 0.6953 0.8832 0.7530 0.7530 0.7602 0.7602 0.4042 0.4042 0.4395
0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.58478897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41037805
PAW double counting = 34667.01089257 -33997.52095918
entropy T*S EENTRO = -0.07841184
eigenvalues EBANDS = -2604.59947409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88734725 eV
energy without entropy = -443.80893541 energy(sigma->0) = -443.86120997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2509787E-03 (-0.6544276E-05)
number of electron 325.9999920 magnetization
augmentation part 9.1898672 magnetization
Broyden mixing:
rms(total) = 0.55420E-02 rms(broyden)= 0.54965E-02
rms(prec ) = 0.60215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
5.8426 2.6920 2.1224 2.1224 1.5389 1.5389 1.0874 1.0874 0.9010 0.9010
0.6941 0.6941 0.8480 0.8480 0.8148 0.8148 0.7698 0.7698 0.4042 0.4042
0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.56757953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40978661
PAW double counting = 34667.98116198 -33998.49199227
entropy T*S EENTRO = -0.07762408
eigenvalues EBANDS = -2604.61636714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88759823 eV
energy without entropy = -443.80997415 energy(sigma->0) = -443.86172353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2021025E-03 (-0.3098201E-05)
number of electron 325.9999920 magnetization
augmentation part 9.1905425 magnetization
Broyden mixing:
rms(total) = 0.30794E-02 rms(broyden)= 0.30151E-02
rms(prec ) = 0.34960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
6.1200 2.8941 2.2469 2.0602 1.5115 1.5115 1.5345 1.0709 1.0709 0.8733
0.8733 0.6970 0.6970 0.8264 0.8264 0.8117 0.7561 0.7561 0.4042 0.4042
0.6817 0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.52678308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40645445
PAW double counting = 34665.73792674 -33996.24829601
entropy T*S EENTRO = -0.07708369
eigenvalues EBANDS = -2604.65503494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88780033 eV
energy without entropy = -443.81071664 energy(sigma->0) = -443.86210577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9615071E-04 (-0.1003357E-05)
number of electron 325.9999920 magnetization
augmentation part 9.1906581 magnetization
Broyden mixing:
rms(total) = 0.28961E-02 rms(broyden)= 0.28696E-02
rms(prec ) = 0.32270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
6.7186 3.0846 2.3373 1.9557 1.9557 1.5333 1.5333 1.0806 1.0806 0.9215
0.9215 0.9459 0.9459 0.8871 0.6966 0.6966 0.7487 0.7487 0.7462 0.7462
0.4042 0.4042 0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.49287012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40416083
PAW double counting = 34663.20566772 -33993.71550081
entropy T*S EENTRO = -0.07675884
eigenvalues EBANDS = -2604.68761146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88789648 eV
energy without entropy = -443.81113764 energy(sigma->0) = -443.86231020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4256264E-04 (-0.1034796E-05)
number of electron 325.9999920 magnetization
augmentation part 9.1910224 magnetization
Broyden mixing:
rms(total) = 0.30081E-02 rms(broyden)= 0.30072E-02
rms(prec ) = 0.34708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
6.8287 3.5001 2.4309 2.0072 2.0072 1.5583 1.5583 1.0780 1.0780 1.0586
1.0586 0.9367 0.9367 0.4042 0.4042 0.6971 0.6971 0.7666 0.7666 0.7766
0.7766 0.7704 0.6997 0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.48449432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40324144
PAW double counting = 34662.36951241 -33992.87865836
entropy T*S EENTRO = -0.07690647
eigenvalues EBANDS = -2604.69564995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88793904 eV
energy without entropy = -443.81103257 energy(sigma->0) = -443.86230355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1509834E-04 (-0.7183821E-06)
number of electron 325.9999920 magnetization
augmentation part 9.1906020 magnetization
Broyden mixing:
rms(total) = 0.21884E-02 rms(broyden)= 0.21874E-02
rms(prec ) = 0.25043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
6.9577 3.2174 2.4491 2.2740 2.2740 1.5354 1.5354 1.1521 1.1521 1.0425
1.0425 0.9703 0.9703 0.4042 0.4042 0.6967 0.6967 0.8313 0.8313 0.7577
0.7577 0.8050 0.7479 0.7479 0.4395 0.4395 0.2855 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.47496845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40312694
PAW double counting = 34661.77069643 -33992.27973074
entropy T*S EENTRO = -0.07686797
eigenvalues EBANDS = -2604.70522657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88795414 eV
energy without entropy = -443.81108618 energy(sigma->0) = -443.86233149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3446596E-05 (-0.7654919E-06)
number of electron 325.9999920 magnetization
augmentation part 9.1906020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22734.59314200
-Hartree energ DENC = -37415.46523601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40360510
PAW double counting = 34661.86052291 -33992.36969881
entropy T*S EENTRO = -0.07679084
eigenvalues EBANDS = -2604.71537614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88795759 eV
energy without entropy = -443.81116675 energy(sigma->0) = -443.86236064
--------------------------------------------------------------------------------------------------------
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 -89.8757 2 -89.9028 3 -89.8758 4 -89.8818 5 -90.0193
6 -90.0274 7 -89.7595 8 -90.2195 9 -89.7600 10 -90.2116
11 -90.4679 12 -89.8523 13 -89.8857 14 -89.8605 15 -89.9303
16 -90.0194 17 -90.0239 18 -89.8498 19 -90.2072 20 -89.8544
21 -90.2161 22 -89.8738 23 -89.9163 24 -89.8746 25 -89.8714
26 -90.1019 27 -90.0138 28 -89.7278 29 -90.2215 30 -89.7453
31 -90.2132 32 -89.8562 33 -89.8864 34 -89.8586 35 -89.9279
36 -89.9655 37 -90.1221 38 -89.8766 39 -90.2065 40 -89.8944
41 -90.2180 42 -90.4270 43 -76.5054 44 -76.8101 45 -76.9915
46 -76.9951 47 -76.7163 48 -76.6041 49 -76.9938 50 -76.9939
51 -76.5251 52 -76.7569 53 -76.9876 54 -76.9937 55 -76.7891
56 -76.6104 57 -76.9948 58 -76.9901 59 -40.0272 60 -40.2950
61 -40.3272 62 -39.9351 63 -40.5637 64 -40.3235 65 -40.2998
66 -40.3406 67 -39.9227 68 -40.3030 69 -40.3238 70 -39.9726
71 -40.3260 72 -40.2952 73 -37.7742 74 -68.3249 75 -80.7120
76 -80.3517 77 -80.4138 78 -80.9352 79 -77.9779 80 -77.8758
E-fermi : -0.9218 XC(G=0): -5.5435 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1002 2.00000
2 -24.9906 2.00000
3 -24.4356 2.00000
4 -24.4269 2.00000
5 -22.3779 2.00000
6 -21.7338 2.00000
7 -21.6904 2.00000
8 -21.5927 2.00000
9 -21.2021 2.00000
10 -21.2017 2.00000
11 -21.1990 2.00000
12 -21.1968 2.00000
13 -21.0188 2.00000
14 -20.9876 2.00000
15 -20.9445 2.00000
16 -20.8094 2.00000
17 -20.7621 2.00000
18 -20.7014 2.00000
19 -20.6272 2.00000
20 -20.5568 2.00000
21 -20.4897 2.00000
22 -20.4257 2.00000
23 -15.4158 2.00000
24 -12.3904 2.00000
25 -11.7041 2.00000
26 -11.3898 2.00000
27 -11.3161 2.00000
28 -10.9682 2.00000
29 -10.9407 2.00000
30 -10.7580 2.00000
31 -10.6282 2.00000
32 -10.4582 2.00000
33 -10.4381 2.00000
34 -10.3381 2.00000
35 -10.3211 2.00000
36 -10.2341 2.00000
37 -10.2003 2.00000
38 -10.1041 2.00000
39 -10.0706 2.00000
40 -10.0593 2.00000
41 -9.7284 2.00000
42 -9.6934 2.00000
43 -9.6539 2.00000
44 -9.6441 2.00000
45 -9.5178 2.00000
46 -9.4039 2.00000
47 -9.3102 2.00000
48 -9.1842 2.00000
49 -9.0989 2.00000
50 -8.8845 2.00000
51 -8.8692 2.00000
52 -8.7191 2.00000
53 -8.6901 2.00000
54 -8.4924 2.00000
55 -8.3361 2.00000
56 -8.1337 2.00000
57 -8.0405 2.00000
58 -7.9495 2.00000
59 -7.8236 2.00000
60 -7.8143 2.00000
61 -7.6999 2.00000
62 -7.6590 2.00000
63 -7.5867 2.00000
64 -7.4864 2.00000
65 -7.1461 2.00000
66 -7.0599 2.00000
67 -7.0110 2.00000
68 -6.9616 2.00000
69 -6.9265 2.00000
70 -6.8952 2.00000
71 -6.8648 2.00000
72 -6.8428 2.00000
73 -6.7765 2.00000
74 -6.6680 2.00000
75 -6.6044 2.00000
76 -6.5727 2.00000
77 -6.4911 2.00000
78 -6.3625 2.00000
79 -6.2924 2.00000
80 -6.2486 2.00000
81 -5.9913 2.00000
82 -5.8538 2.00000
83 -5.7771 2.00000
84 -5.7425 2.00000
85 -5.7284 2.00000
86 -5.7141 2.00000
87 -5.6190 2.00000
88 -5.5805 2.00000
89 -5.5659 2.00000
90 -5.4668 2.00000
91 -5.3551 2.00000
92 -5.3104 2.00000
93 -5.1791 2.00000
94 -5.1214 2.00000
95 -5.0619 2.00000
96 -5.0204 2.00000
97 -5.0176 2.00000
98 -4.9759 2.00000
99 -4.8849 2.00000
100 -4.8649 2.00000
101 -4.7906 2.00000
102 -4.7476 2.00000
103 -4.7219 2.00000
104 -4.7031 2.00000
105 -4.6567 2.00000
106 -4.6502 2.00000
107 -4.6355 2.00000
108 -4.5679 2.00000
109 -4.5535 2.00000
110 -4.5029 2.00000
111 -4.4686 2.00000
112 -4.4475 2.00000
113 -4.4264 2.00000
114 -4.3976 2.00000
115 -4.3769 2.00000
116 -4.2391 2.00000
117 -4.1892 2.00000
118 -4.1412 2.00000
119 -4.1358 2.00000
120 -4.0715 2.00000
121 -4.0592 2.00000
122 -4.0154 2.00000
123 -3.7822 2.00000
124 -3.7578 2.00000
125 -3.7413 2.00000
126 -3.7255 2.00000
127 -3.6129 2.00000
128 -3.5594 2.00000
129 -3.5183 2.00000
130 -3.5037 2.00000
131 -3.4856 2.00000
132 -3.4698 2.00000
133 -3.2256 2.00000
134 -3.1853 2.00000
135 -3.1229 2.00000
136 -2.7733 2.00000
137 -2.6644 2.00000
138 -2.6523 2.00000
139 -2.5781 2.00000
140 -2.4849 2.00000
141 -2.3558 2.00000
142 -2.3461 2.00000
143 -2.3381 2.00000
144 -2.3217 2.00000
145 -2.2765 2.00000
146 -2.2639 2.00000
147 -2.2456 2.00000
148 -2.2443 2.00000
149 -2.1928 2.00000
150 -2.1658 2.00000
151 -2.1300 2.00000
152 -1.9939 2.00000
153 -1.9802 2.00000
154 -1.9586 2.00000
155 -1.8293 2.00000
156 -1.7658 2.00000
157 -1.6626 2.00000
158 -1.5560 2.00007
159 -1.4734 2.00068
160 -1.2071 2.06155
161 -1.0180 1.71892
162 -0.9924 1.55798
163 -0.9175 0.96303
164 -0.6761 -0.07091
165 0.2797 -0.00000
166 0.6040 -0.00000
167 0.6114 -0.00000
168 0.6715 -0.00000
169 0.6758 -0.00000
170 0.6809 -0.00000
171 0.8594 -0.00000
172 0.8842 -0.00000
173 0.9344 -0.00000
174 0.9684 -0.00000
175 1.0295 -0.00000
176 1.1735 -0.00000
177 1.1945 -0.00000
178 1.3410 -0.00000
179 1.5349 -0.00000
180 1.5710 -0.00000
181 1.6792 -0.00000
182 1.6842 -0.00000
183 2.0450 -0.00000
184 2.0509 -0.00000
185 2.1113 -0.00000
186 2.1871 -0.00000
187 2.2235 -0.00000
188 2.2496 -0.00000
189 2.3710 -0.00000
190 2.4098 -0.00000
191 2.4321 -0.00000
192 2.4557 -0.00000
193 2.4883 -0.00000
194 2.5203 -0.00000
195 2.5453 -0.00000
196 2.7775 -0.00000
197 2.7823 -0.00000
198 2.8452 -0.00000
199 2.9650 -0.00000
200 3.1149 -0.00000
201 3.1420 -0.00000
202 3.1505 -0.00000
203 3.1660 -0.00000
204 3.1710 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0983 2.00000
2 -24.9913 2.00000
3 -24.4348 2.00000
4 -24.4264 2.00000
5 -22.3772 2.00000
6 -21.5766 2.00000
7 -21.5747 2.00000
8 -21.5434 2.00000
9 -21.5416 2.00000
10 -21.4417 2.00000
11 -21.3946 2.00000
12 -20.9423 2.00000
13 -20.8829 2.00000
14 -20.8807 2.00000
15 -20.8434 2.00000
16 -20.8406 2.00000
17 -20.8128 2.00000
18 -20.6382 2.00000
19 -20.6147 2.00000
20 -20.5786 2.00000
21 -20.5559 2.00000
22 -20.4698 2.00000
23 -15.4150 2.00000
24 -11.8623 2.00000
25 -11.8557 2.00000
26 -11.2247 2.00000
27 -11.2189 2.00000
28 -10.9982 2.00000
29 -10.9691 2.00000
30 -10.8548 2.00000
31 -10.8481 2.00000
32 -10.7458 2.00000
33 -10.6602 2.00000
34 -10.5609 2.00000
35 -10.5476 2.00000
36 -10.3645 2.00000
37 -10.3236 2.00000
38 -10.3132 2.00000
39 -10.2846 2.00000
40 -9.7457 2.00000
41 -9.7258 2.00000
42 -9.6951 2.00000
43 -9.5974 2.00000
44 -9.5904 2.00000
45 -9.4687 2.00000
46 -9.4197 2.00000
47 -9.4163 2.00000
48 -9.3975 2.00000
49 -9.3416 2.00000
50 -8.6967 2.00000
51 -8.6939 2.00000
52 -8.6497 2.00000
53 -8.4901 2.00000
54 -8.4807 2.00000
55 -8.3948 2.00000
56 -8.2843 2.00000
57 -8.0749 2.00000
58 -7.8785 2.00000
59 -7.7704 2.00000
60 -7.5673 2.00000
61 -7.5591 2.00000
62 -7.4883 2.00000
63 -7.4536 2.00000
64 -7.3496 2.00000
65 -7.2470 2.00000
66 -7.0255 2.00000
67 -6.9034 2.00000
68 -6.8669 2.00000
69 -6.8077 2.00000
70 -6.6998 2.00000
71 -6.6820 2.00000
72 -6.6153 2.00000
73 -6.5119 2.00000
74 -6.4690 2.00000
75 -6.3795 2.00000
76 -6.0984 2.00000
77 -6.0411 2.00000
78 -5.9874 2.00000
79 -5.9446 2.00000
80 -5.9041 2.00000
81 -5.8341 2.00000
82 -5.8133 2.00000
83 -5.6936 2.00000
84 -5.6481 2.00000
85 -5.6076 2.00000
86 -5.5626 2.00000
87 -5.4982 2.00000
88 -5.4731 2.00000
89 -5.4242 2.00000
90 -5.3964 2.00000
91 -5.3888 2.00000
92 -5.3548 2.00000
93 -5.2750 2.00000
94 -5.2257 2.00000
95 -5.2003 2.00000
96 -5.1510 2.00000
97 -5.0281 2.00000
98 -5.0061 2.00000
99 -4.9685 2.00000
100 -4.9563 2.00000
101 -4.9188 2.00000
102 -4.9073 2.00000
103 -4.8865 2.00000
104 -4.7768 2.00000
105 -4.7164 2.00000
106 -4.6955 2.00000
107 -4.6797 2.00000
108 -4.6562 2.00000
109 -4.5811 2.00000
110 -4.5534 2.00000
111 -4.5232 2.00000
112 -4.4776 2.00000
113 -4.4335 2.00000
114 -4.3497 2.00000
115 -4.3326 2.00000
116 -4.2774 2.00000
117 -4.2447 2.00000
118 -4.2181 2.00000
119 -4.1869 2.00000
120 -4.0858 2.00000
121 -4.0661 2.00000
122 -3.9941 2.00000
123 -3.9543 2.00000
124 -3.9174 2.00000
125 -3.8754 2.00000
126 -3.8455 2.00000
127 -3.8356 2.00000
128 -3.7037 2.00000
129 -3.6697 2.00000
130 -3.4606 2.00000
131 -3.4582 2.00000
132 -3.3800 2.00000
133 -3.3650 2.00000
134 -3.2883 2.00000
135 -3.2776 2.00000
136 -3.1340 2.00000
137 -3.1157 2.00000
138 -3.1046 2.00000
139 -3.1012 2.00000
140 -3.0452 2.00000
141 -2.9179 2.00000
142 -2.8989 2.00000
143 -2.7697 2.00000
144 -2.6987 2.00000
145 -2.6412 2.00000
146 -2.3615 2.00000
147 -2.3579 2.00000
148 -2.2636 2.00000
149 -2.2456 2.00000
150 -2.2405 2.00000
151 -2.1946 2.00000
152 -2.1725 2.00000
153 -2.0854 2.00000
154 -2.0675 2.00000
155 -2.0158 2.00000
156 -1.9388 2.00000
157 -1.9314 2.00000
158 -1.8612 2.00000
159 -1.8495 2.00000
160 -1.7197 2.00000
161 -1.7115 2.00000
162 -1.5538 2.00007
163 -1.0128 1.68881
164 -0.9248 1.02488
165 0.3483 -0.00000
166 0.3643 -0.00000
167 0.8189 -0.00000
168 0.8290 -0.00000
169 1.5199 -0.00000
170 1.5417 -0.00000
171 1.5921 -0.00000
172 1.5943 -0.00000
173 1.6042 -0.00000
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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
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33131.82043-27878.40094 32161.65822 74.70394 -55.84583 -56.61777
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Total -5.1806941 -16.7086757 -19.1875416 -1.2680468 0.9425111 -1.7366624
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.209E+02 0.617E+01 0.121E-03 0.548E-02 -.196E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.209E+02 -.644E+01 0.653E-04 0.458E-02 -.426E-03
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0.261E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.571E+02 0.238E+02 0.209E+02 0.638E+01 0.963E-04 0.432E-02 -.115E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.943E-04 0.515E-02 0.786E-03
0.405E+02 -.861E+02 0.313E+02 -.457E+02 0.871E+02 -.358E+02 0.514E+01 -.957E+00 0.453E+01 0.141E-04 -.163E-02 0.119E-05
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0.373E+02 -.823E+02 0.300E+02 -.425E+02 0.832E+02 -.344E+02 0.514E+01 -.952E+00 0.444E+01 0.952E-04 -.165E-02 0.296E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.839E+00 -.467E+01 0.738E-04 0.833E-03 0.877E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 0.575E-04 0.676E-03 -.105E-03
0.350E+02 -.846E+02 -.336E+02 -.402E+02 0.856E+02 0.382E+02 0.510E+01 -.983E+00 -.450E+01 0.146E-04 -.164E-02 -.581E-04
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.845E+00 0.465E+01 0.656E-04 0.822E-03 0.381E-04
0.884E+01 -.569E+02 -.742E+01 -.798E+01 0.500E+02 0.593E+01 -.887E+00 0.640E+01 0.146E+01 0.396E-03 -.635E-02 -.668E-03
0.214E+02 -.472E+03 -.353E+02 -.242E+02 0.484E+03 0.384E+02 0.314E+01 -.128E+02 -.326E+01 0.262E-03 -.186E-01 -.121E-03
-.208E+03 -.753E+03 -.736E+02 0.250E+03 0.766E+03 0.668E+02 -.423E+02 -.140E+02 0.688E+01 0.314E-02 -.138E-01 0.239E-02
0.816E+00 -.750E+03 0.347E+03 0.608E+01 0.767E+03 -.392E+03 -.704E+01 -.169E+02 0.448E+02 -.192E-02 -.143E-01 -.458E-02
0.470E+02 -.779E+03 -.334E+03 -.585E+02 0.796E+03 0.377E+03 0.116E+02 -.167E+02 -.432E+02 0.220E-02 -.142E-01 0.577E-02
0.187E+03 -.739E+03 0.393E+02 -.224E+03 0.750E+03 -.301E+02 0.381E+02 -.113E+02 -.941E+01 -.343E-02 -.145E-01 -.216E-02
0.955E+02 -.891E+03 -.137E+03 -.100E+03 0.937E+03 0.144E+03 0.408E+01 -.435E+02 -.673E+01 -.198E-02 0.137E-02 0.388E-02
-.172E+03 -.809E+03 0.238E+03 0.175E+03 0.814E+03 -.241E+03 -.241E+01 -.552E+01 0.276E+01 0.103E-01 -.112E-01 -.147E-01
-----------------------------------------------------------------------------------------------
-.749E+02 0.505E+02 0.213E+02 -.568E-13 -.193E-11 0.284E-12 0.749E+02 -.503E+02 -.212E+02 0.116E-01 -.160E+00 -.957E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50135 7.77879 0.68146 -0.002767 0.003180 0.009167
6.50460 9.75400 4.81908 -0.009828 0.004347 -0.021732
0.75332 7.77560 2.09189 -0.000646 0.000916 -0.011270
0.75481 9.70429 3.44376 -0.001615 -0.005118 0.016561
6.56229 13.71634 4.73183 -0.057164 -0.094489 -0.014639
0.79097 13.60790 3.32682 0.028782 0.053454 0.029681
6.49929 11.60866 0.71267 0.045284 -0.017052 -0.022655
6.47435 5.80798 4.79164 0.003539 -0.001731 0.005046
0.76001 11.60757 2.08818 0.010661 0.001104 0.001692
0.72636 5.78941 3.40246 0.002333 -0.005139 -0.002536
2.56894 16.69008 5.70614 -0.007987 -0.055859 -0.276954
6.50372 7.79270 6.11709 0.001742 -0.004634 0.012503
6.50699 9.71861 10.17740 -0.000502 -0.022252 -0.020415
0.75540 7.80524 7.52104 0.003439 -0.012556 -0.020288
0.76258 9.78337 8.80379 -0.005486 -0.010605 0.041957
6.50055 13.59756 10.29515 0.139392 0.109902 -0.086406
0.75463 13.72776 8.92082 0.056554 -0.530416 0.156930
6.51485 11.75137 6.08790 -0.002581 0.012098 -0.005764
6.47493 5.78792 10.21611 0.001935 -0.002371 0.003915
0.75992 11.76207 7.49870 0.002297 0.254461 0.135030
0.72784 5.81156 8.83079 0.002312 -0.014884 0.000343
2.66929 7.77825 0.68231 0.001291 -0.000640 0.006086
2.67516 9.74454 4.81270 0.001399 0.039077 -0.011286
4.58549 7.77975 2.09119 0.001357 -0.001948 -0.009808
4.59244 9.70827 3.44364 -0.000372 -0.041225 0.021274
2.70987 13.67512 4.70425 0.059031 0.259360 0.176748
4.64550 13.63898 3.34564 -0.035087 0.064497 0.025203
2.68966 11.60758 0.72438 -0.028446 -0.007597 -0.025830
2.64288 5.80188 4.79031 0.001524 -0.002958 0.003663
4.60197 11.62687 2.11556 0.001151 -0.028956 -0.037075
4.55880 5.79236 3.40194 0.002769 -0.001359 -0.004754
2.66915 7.78623 6.11619 0.004494 0.002561 0.007371
2.67905 9.71952 10.18206 -0.002158 -0.008195 -0.010750
4.58630 7.79763 7.51584 0.000962 -0.002011 -0.009789
4.59251 9.77152 8.80151 -0.000101 0.009812 0.020961
2.68017 13.59184 10.30739 -0.144941 0.037766 -0.018665
4.57975 13.68043 8.91862 -0.063313 0.076096 -0.108959
2.68226 11.73303 6.09873 -0.030334 0.111536 -0.031219
2.64291 5.78758 10.21723 0.003340 -0.003970 0.004183
4.60003 11.75744 7.50160 -0.005536 0.020492 0.029006
4.55858 5.80711 8.83083 0.002534 -0.007110 -0.003337
4.61278 16.72518 8.03003 -0.153782 0.227973 -0.270518
2.73766 15.04515 5.62727 -0.144852 -0.132862 -0.041922
0.85762 14.92982 2.29054 0.020030 -0.011073 0.036547
2.55848 4.50438 5.86467 0.002816 -0.001268 0.000515
0.64072 4.48167 2.34014 0.002747 -0.002546 -0.000064
2.77352 14.91160 0.50259 0.069080 -0.018364 -0.018227
0.96284 15.16838 8.18968 0.400539 0.033276 -0.061881
2.55729 4.48282 0.44581 0.002183 -0.002117 -0.002768
0.64307 4.52526 7.74306 0.002078 -0.005007 -0.000951
6.53554 15.05094 5.70052 -0.057650 -0.109082 0.033845
4.70630 14.93797 2.28370 0.049246 -0.040693 0.041900
6.38910 4.51212 5.86802 0.002463 -0.002286 0.000229
4.47467 4.48512 2.33903 0.002312 -0.001737 0.001891
6.60663 14.92727 0.47978 0.002875 -0.022658 -0.022384
4.54437 15.07689 8.04987 0.065775 0.023629 0.092067
6.39001 4.48366 0.44518 0.003059 -0.000449 -0.002864
4.47343 4.51905 7.74521 0.003514 -0.004037 -0.000143
0.09473 15.03330 1.63911 -0.039339 0.001890 -0.025686
7.14987 4.42642 6.51970 0.000539 -0.001193 -0.003016
1.39993 4.39057 1.68917 -0.000940 -0.001909 0.000559
2.00936 15.03320 1.15005 -0.020145 0.011641 0.019993
0.30060 15.80723 7.89238 -0.426453 0.216465 -0.016657
7.14857 4.39335 1.09729 -0.000437 -0.002385 -0.003283
1.40527 4.43380 7.09405 0.000351 -0.004813 -0.001155
7.23717 15.73275 5.66890 0.038533 0.168026 -0.069027
3.93621 15.04080 1.63770 -0.045013 0.011528 0.012315
3.31825 4.41793 6.51698 0.002334 -0.000522 -0.002306
5.23320 4.39395 1.68713 -0.000476 -0.000214 0.002267
5.84570 15.03532 1.13371 -0.066674 0.065305 0.068063
3.31656 4.39259 1.09687 -0.000786 -0.001079 -0.001835
5.23515 4.43127 7.09491 0.000455 -0.004621 0.000113
3.38602 18.82009 7.04346 -0.035196 -0.500322 -0.027732
3.53728 17.39095 6.89171 0.394624 -1.060815 -0.198962
6.16515 17.09936 7.81272 -0.234592 -0.075076 0.042120
2.75924 17.18389 4.19699 -0.150184 -0.003752 0.294549
4.24410 17.23582 9.50318 0.118583 -0.097428 -0.157705
0.97707 16.92693 6.03902 0.490812 -0.048000 -0.265983
3.26557 19.76041 7.23600 -0.716739 2.049184 1.011073
4.47162 18.93463 5.55198 0.439051 -0.830193 -0.416165
-----------------------------------------------------------------------------------
total drift: 0.016518 0.026335 0.035546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8879575888 eV
energy without entropy= -443.8111667509 energy(sigma->0) = -443.86236064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 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 1.717
5 0.705 0.923 0.166 1.794
6 0.710 0.925 0.152 1.788
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 0.916 0.149 1.772
11 0.624 0.929 0.459 2.011
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 1.707
15 0.724 0.922 0.060 1.706
16 0.712 0.924 0.152 1.788
17 0.705 0.918 0.174 1.797
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.910 0.166 1.780
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.940 0.059 1.725
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 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.788
37 0.704 0.916 0.169 1.788
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.623 0.937 0.470 2.030
43 1.237 2.962 0.005 4.204
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.241 2.964 0.010 4.214
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.965 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.008 0.001 0.145
74 0.998 2.109 0.007 3.114
75 1.473 3.749 0.005 5.227
76 1.475 3.745 0.006 5.226
77 1.475 3.746 0.006 5.226
78 1.472 3.748 0.005 5.224
79 1.476 3.740 0.007 5.223
80 1.496 3.574 0.001 5.071
--------------------------------------------------
tot 61.83 110.34 4.99 177.16
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 837.027
User time (sec): 835.039
System time (sec): 1.988
Elapsed time (sec): 837.465
Maximum memory used (kb): 1590156.
Average memory used (kb): N/A
Minor page faults: 187633
Major page faults: 0
Voluntary context switches: 9906