iterations/neb0_image09_iter14_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:09:05
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.658 0.519- 76 1.62 43 1.72 74 1.73 80 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.542 0.821- 48 1.63 20 2.39 16 2.39 36 2.40
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.435- 43 1.63 6 2.36 38 2.37 27 2.38
27 0.607 0.543 0.314- 52 1.68 26 2.38 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.325 0.590 0.528- 26 1.63 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.780- 63 0.99 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.209- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.536- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.646- 79 1.00
74 0.450 0.688 0.641- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.267 0.683 0.393- 11 1.62
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.76
79 0.436 0.791 0.662- 73 1.00
80 0.554 0.658 0.454- 11 1.74
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)
0.849575090 0.308079030 0.062345390
0.850262510 0.385389210 0.444255080
0.099519990 0.307731450 0.192322900
0.099743270 0.383676260 0.317581400
0.860763430 0.543201370 0.439525690
0.102915290 0.537736030 0.304638670
0.846818070 0.459285120 0.066761660
0.845969620 0.230129490 0.442241140
0.099296290 0.458708170 0.191923610
0.095675510 0.229326460 0.313602330
0.346259540 0.657830870 0.518912140
0.850301350 0.308367810 0.565129330
0.849326940 0.384853490 0.938972810
0.099869520 0.309770770 0.694821790
0.100791950 0.388447680 0.813220910
0.852606000 0.537686600 0.950837680
0.104285540 0.542381180 0.821164710
0.851439070 0.464510150 0.559999800
0.845975770 0.229375590 0.942484990
0.101419250 0.466588050 0.690082200
0.096138290 0.230614580 0.814936450
0.349679050 0.308112300 0.062506970
0.350358530 0.384662550 0.443315950
0.599705650 0.308350030 0.192329020
0.600813860 0.384383600 0.317882540
0.349036310 0.540079040 0.435397860
0.606784300 0.543000320 0.313743310
0.354569820 0.459027150 0.069242380
0.345487440 0.229726640 0.442133330
0.602281300 0.461921700 0.200804560
0.595807490 0.229894370 0.313897480
0.349067380 0.307878860 0.564884440
0.351634660 0.385002610 0.939631540
0.599544600 0.308819180 0.693489870
0.600398750 0.387010410 0.811904160
0.354502030 0.537208740 0.953662750
0.601235670 0.541689470 0.818614710
0.351717200 0.463111230 0.560487560
0.346216190 0.229396970 0.942655740
0.601614520 0.465105170 0.690473290
0.595989690 0.230112760 0.814617880
0.593683350 0.662445900 0.742542660
0.324770690 0.590288070 0.528288200
0.113266520 0.589574870 0.208382740
0.334838100 0.178091940 0.540226610
0.084560770 0.177559730 0.215927620
0.363626490 0.589628570 0.046657100
0.109376740 0.604437750 0.780440330
0.334886810 0.177902380 0.041054230
0.085064090 0.180102920 0.713804190
0.874106130 0.591062440 0.540793950
0.617605810 0.591397520 0.208631010
0.834575790 0.178646740 0.540714750
0.585047910 0.178231500 0.215898670
0.861993820 0.590273120 0.043446630
0.595576550 0.596974620 0.742807940
0.834883540 0.177880490 0.040877320
0.584749030 0.179328030 0.714252850
0.013171770 0.594442980 0.148717790
0.933725330 0.175386990 0.600924140
0.183554510 0.174022300 0.155810790
0.263399580 0.594223340 0.107126520
0.107777910 0.626988800 0.706091740
0.933869490 0.174230740 0.100992800
0.184594460 0.176220420 0.654059790
0.953807620 0.621594710 0.535964320
0.515404830 0.595811270 0.150420630
0.433807470 0.174765820 0.600521480
0.684033950 0.174589520 0.155797300
0.763299800 0.594370510 0.105709400
0.433907980 0.174397180 0.101172490
0.684087160 0.175794470 0.654237100
0.441926790 0.751816980 0.646425270
0.450424680 0.688194560 0.640963680
0.790668850 0.680847810 0.721475320
0.267050110 0.682522020 0.393125310
0.539862420 0.680283490 0.878723720
0.138919060 0.662959400 0.587841230
0.436360930 0.790807790 0.662359950
0.554379120 0.658154190 0.453607760
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)
0.84957509 0.30807903 0.06234539
0.85026251 0.38538921 0.44425508
0.09951999 0.30773145 0.19232290
0.09974327 0.38367626 0.31758140
0.86076343 0.54320137 0.43952569
0.10291529 0.53773603 0.30463867
0.84681807 0.45928512 0.06676166
0.84596962 0.23012949 0.44224114
0.09929629 0.45870817 0.19192361
0.09567551 0.22932646 0.31360233
0.34625954 0.65783087 0.51891214
0.85030135 0.30836781 0.56512933
0.84932694 0.38485349 0.93897281
0.09986952 0.30977077 0.69482179
0.10079195 0.38844768 0.81322091
0.85260600 0.53768660 0.95083768
0.10428554 0.54238118 0.82116471
0.85143907 0.46451015 0.55999980
0.84597577 0.22937559 0.94248499
0.10141925 0.46658805 0.69008220
0.09613829 0.23061458 0.81493645
0.34967905 0.30811230 0.06250697
0.35035853 0.38466255 0.44331595
0.59970565 0.30835003 0.19232902
0.60081386 0.38438360 0.31788254
0.34903631 0.54007904 0.43539786
0.60678430 0.54300032 0.31374331
0.35456982 0.45902715 0.06924238
0.34548744 0.22972664 0.44213333
0.60228130 0.46192170 0.20080456
0.59580749 0.22989437 0.31389748
0.34906738 0.30787886 0.56488444
0.35163466 0.38500261 0.93963154
0.59954460 0.30881918 0.69348987
0.60039875 0.38701041 0.81190416
0.35450203 0.53720874 0.95366275
0.60123567 0.54168947 0.81861471
0.35171720 0.46311123 0.56048756
0.34621619 0.22939697 0.94265574
0.60161452 0.46510517 0.69047329
0.59598969 0.23011276 0.81461788
0.59368335 0.66244590 0.74254266
0.32477069 0.59028807 0.52828820
0.11326652 0.58957487 0.20838274
0.33483810 0.17809194 0.54022661
0.08456077 0.17755973 0.21592762
0.36362649 0.58962857 0.04665710
0.10937674 0.60443775 0.78044033
0.33488681 0.17790238 0.04105423
0.08506409 0.18010292 0.71380419
0.87410613 0.59106244 0.54079395
0.61760581 0.59139752 0.20863101
0.83457579 0.17864674 0.54071475
0.58504791 0.17823150 0.21589867
0.86199382 0.59027312 0.04344663
0.59557655 0.59697462 0.74280794
0.83488354 0.17788049 0.04087732
0.58474903 0.17932803 0.71425285
0.01317177 0.59444298 0.14871779
0.93372533 0.17538699 0.60092414
0.18355451 0.17402230 0.15581079
0.26339958 0.59422334 0.10712652
0.10777791 0.62698880 0.70609174
0.93386949 0.17423074 0.10099280
0.18459446 0.17622042 0.65405979
0.95380762 0.62159471 0.53596432
0.51540483 0.59581127 0.15042063
0.43380747 0.17476582 0.60052148
0.68403395 0.17458952 0.15579730
0.76329980 0.59437051 0.10570940
0.43390798 0.17439718 0.10117249
0.68408716 0.17579447 0.65423710
0.44192679 0.75181698 0.64642527
0.45042468 0.68819456 0.64096368
0.79066885 0.68084781 0.72147532
0.26705011 0.68252202 0.39312531
0.53986242 0.68028349 0.87872372
0.13891906 0.66295940 0.58784123
0.43636093 0.79080779 0.66235995
0.55437912 0.65815419 0.45360776
position of ions in cartesian coordinates (Angst):
6.51037887 7.80247113 0.67565320
6.51564664 9.76044421 4.81450781
0.76263164 7.79366825 2.08425327
0.76434265 9.71706170 3.44171220
6.59611624 13.75722654 4.76325418
0.78865016 13.61881024 3.30144847
6.48925155 11.63194681 0.72351347
6.48274980 5.82830549 4.79268222
0.76091740 11.61733486 2.07992606
0.73317100 5.80796779 3.39858999
2.65342148 16.66035618 5.62358578
6.51594428 7.80978483 6.12445348
6.50847727 9.74687646 10.17589247
0.76531012 7.84531648 7.52996439
0.77237879 9.83790363 8.81308644
6.53360504 13.61755837 10.30447516
0.79915052 13.73645424 8.89917547
6.52466274 11.76427696 6.06886343
6.48279692 5.80921207 10.21395488
0.77718585 11.81690227 7.47860022
0.73671733 5.84059098 8.83167819
2.67962553 7.80331373 0.67740429
2.68483245 9.74204067 4.80433021
4.59560437 7.80933453 2.08431960
4.60409669 9.73497593 3.44497574
2.67470015 13.67814978 4.71851981
4.64984877 13.75213470 3.40011782
2.71710399 11.62541341 0.75039768
2.64750480 5.81810283 4.79151385
4.61534183 11.69872136 2.17617123
4.56573238 5.82235079 3.40178860
2.67493824 7.79740158 6.12179955
2.69461156 9.75065310 10.18303130
4.59437022 7.82121632 7.51553003
4.60091566 9.80150305 8.79881648
2.71658451 13.60545599 10.33509117
4.60732906 13.71893586 8.87154045
2.69524408 11.72884763 6.07414941
2.65308929 5.80975354 10.21580534
4.61023223 11.77934656 7.48283857
4.56712859 5.82788178 8.82822577
4.54945488 16.77723735 8.04712787
2.48875027 14.94975372 5.72519658
0.86797267 14.93169107 2.25829793
2.56589784 4.51039209 5.85457623
0.64799764 4.49691323 2.34006376
2.78650616 14.93305109 0.50563512
0.83816490 15.30811134 8.45783477
2.56627111 4.50559126 0.44491536
0.65185463 4.56132257 7.73568160
6.69836268 14.96936557 5.86072464
4.73277508 14.97785187 2.26098850
6.39543774 4.52444307 5.85986633
4.48328064 4.51392662 2.33975002
6.60554484 14.94937509 0.47084243
4.56396266 15.11909862 8.05000278
6.39779606 4.50503687 0.44299814
4.48099029 4.54169755 7.74054384
0.10093659 15.05498180 1.61169336
7.15523058 4.44188599 6.51237115
1.40659657 4.40732357 1.68856204
2.01845732 15.04941915 1.16095795
0.82591290 15.87924375 7.65209977
7.15633529 4.41260257 1.09448523
1.41456581 4.46299360 7.08821600
7.30912317 15.74263194 5.80838469
3.94959875 15.08963539 1.63014748
3.32431002 4.42615411 6.50800741
5.24182056 4.42168910 1.68841585
5.84924270 15.05314641 1.14560025
3.32508024 4.41681786 1.09643258
5.24222832 4.45220591 7.09013755
3.38652918 19.04066720 7.00547872
3.45164937 17.42935307 6.94629005
6.05897446 17.24328781 7.81881563
2.04643170 17.28568918 4.26040120
4.13701971 17.22899572 9.52295742
1.06455065 16.79024236 6.37058825
3.34387744 20.02815625 7.17816699
4.24826263 16.66854465 4.91586523
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2365
Maximum index for augmentation-charges 4214 (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) : 0.2095168E+04 (-0.1160995E+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 = 24185.78827028
-Hartree energ DENC = -38363.75740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282267
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00383505
eigenvalues EBANDS = -537.09970377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.16750394 eV
energy without entropy = 2095.17133899 energy(sigma->0) = 2095.16878229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237128E+04 (-0.2148350E+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 = 24185.78827028
-Hartree energ DENC = -38363.75740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282267
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02238891
eigenvalues EBANDS = -2774.25399454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.96056287 eV
energy without entropy = -141.98295178 energy(sigma->0) = -141.96802584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243018E+03 (-0.3208714E+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 = 24185.78827028
-Hartree energ DENC = -38363.75740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282267
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01410664
eigenvalues EBANDS = -3098.51931203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26237592 eV
energy without entropy = -466.24826927 energy(sigma->0) = -466.25767370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1275617E+02 (-0.1270688E+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 = 24185.78827028
-Hartree energ DENC = -38363.75740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282267
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01624905
eigenvalues EBANDS = -3111.27333891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.01854520 eV
energy without entropy = -479.00229616 energy(sigma->0) = -479.01312885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4496474E+00 (-0.4494287E+00)
number of electron 325.9999871 magnetization
augmentation part 12.1979888 magnetization
Broyden mixing:
rms(total) = 0.42618E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38363.75740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15282267
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01630869
eigenvalues EBANDS = -3111.72292668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.46819262 eV
energy without entropy = -479.45188393 energy(sigma->0) = -479.46275639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3218767E+02 (-0.1433185E+02)
number of electron 325.9999877 magnetization
augmentation part 9.4161298 magnetization
Broyden mixing:
rms(total) = 0.26977E+01 rms(broyden)= 0.26957E+01
rms(prec ) = 0.27577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38768.04156007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35946125
PAW double counting = 19871.38933041 -19202.38210220
entropy T*S EENTRO = 0.00782421
eigenvalues EBANDS = -2695.28362289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28052479 eV
energy without entropy = -447.28834900 energy(sigma->0) = -447.28313286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1480710E+01 (-0.6884290E+01)
number of electron 325.9999900 magnetization
augmentation part 9.0963741 magnetization
Broyden mixing:
rms(total) = 0.13581E+01 rms(broyden)= 0.13563E+01
rms(prec ) = 0.14251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
1.1948 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38820.27399904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29619786
PAW double counting = 26791.08152551 -26122.05622856
entropy T*S EENTRO = -0.01145620
eigenvalues EBANDS = -2648.46741842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.76123437 eV
energy without entropy = -448.74977817 energy(sigma->0) = -448.75741564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.2324814E+01 (-0.7891376E+00)
number of electron 325.9999881 magnetization
augmentation part 9.0155289 magnetization
Broyden mixing:
rms(total) = 0.97403E+00 rms(broyden)= 0.97164E+00
rms(prec ) = 0.10496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
1.3198 1.2546 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38828.18725754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85520821
PAW double counting = 30704.85580928 -30035.43605365
entropy T*S EENTRO = 0.00474027
eigenvalues EBANDS = -2641.19901105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.43641998 eV
energy without entropy = -446.44116025 energy(sigma->0) = -446.43800007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4631617E+00 (-0.2138967E+01)
number of electron 325.9999898 magnetization
augmentation part 9.4108502 magnetization
Broyden mixing:
rms(total) = 0.54631E+00 rms(broyden)= 0.54233E+00
rms(prec ) = 0.62997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.2320 0.9649 0.9649 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38844.90546019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22115676
PAW double counting = 32806.74737067 -32137.15359269
entropy T*S EENTRO = -0.00823755
eigenvalues EBANDS = -2626.47096314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89958165 eV
energy without entropy = -446.89134411 energy(sigma->0) = -446.89683580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1024005E+01 (-0.9044139E-01)
number of electron 325.9999887 magnetization
augmentation part 9.2147488 magnetization
Broyden mixing:
rms(total) = 0.22083E+00 rms(broyden)= 0.21833E+00
rms(prec ) = 0.23872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.2966 1.0454 1.0454 0.8966 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.38269125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30104574
PAW double counting = 34883.55045513 -34214.21246210
entropy T*S EENTRO = -0.06080473
eigenvalues EBANDS = -2597.74126385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87557656 eV
energy without entropy = -445.81477184 energy(sigma->0) = -445.85530832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3220126E-01 (-0.9278823E-01)
number of electron 325.9999895 magnetization
augmentation part 9.2563079 magnetization
Broyden mixing:
rms(total) = 0.19878E+00 rms(broyden)= 0.19757E+00
rms(prec ) = 0.23322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.2543 1.4855 0.9398 0.9398 0.5381 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38879.11599387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74235972
PAW double counting = 34966.58738160 -34297.21299681
entropy T*S EENTRO = -0.06047849
eigenvalues EBANDS = -2594.51819446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90777782 eV
energy without entropy = -445.84729933 energy(sigma->0) = -445.88761832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1789801E-01 (-0.8913374E-01)
number of electron 325.9999885 magnetization
augmentation part 9.1230900 magnetization
Broyden mixing:
rms(total) = 0.29223E+00 rms(broyden)= 0.29044E+00
rms(prec ) = 0.32940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.2786 2.2786 0.9170 0.9170 0.9326 0.5105 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38877.55916970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82539375
PAW double counting = 34870.91483482 -34201.48406449
entropy T*S EENTRO = -0.04834515
eigenvalues EBANDS = -2596.24446957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92567583 eV
energy without entropy = -445.87733069 energy(sigma->0) = -445.90956079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.7295889E-01 (-0.1884030E+00)
number of electron 325.9999898 magnetization
augmentation part 9.3287368 magnetization
Broyden mixing:
rms(total) = 0.41629E+00 rms(broyden)= 0.41372E+00
rms(prec ) = 0.47937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
2.3604 2.3604 0.9108 0.9108 0.8423 0.6916 0.4242 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38876.58519169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64880434
PAW double counting = 34594.80797609 -33925.25165128
entropy T*S EENTRO = -0.00624357
eigenvalues EBANDS = -2597.28247310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99863472 eV
energy without entropy = -445.99239115 energy(sigma->0) = -445.99655353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1224032E+00 (-0.2203419E-01)
number of electron 325.9999892 magnetization
augmentation part 9.2448534 magnetization
Broyden mixing:
rms(total) = 0.11193E+00 rms(broyden)= 0.11084E+00
rms(prec ) = 0.12959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
2.4690 2.4690 1.0143 0.9666 0.9666 0.6330 0.6330 0.4367 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.84788833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74354719
PAW double counting = 34585.75447709 -33916.20676683
entropy T*S EENTRO = -0.06910000
eigenvalues EBANDS = -2597.92064517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87623156 eV
energy without entropy = -445.80713157 energy(sigma->0) = -445.85319823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3849966E-02 (-0.8194281E-02)
number of electron 325.9999889 magnetization
augmentation part 9.2031500 magnetization
Broyden mixing:
rms(total) = 0.59559E-01 rms(broyden)= 0.57563E-01
rms(prec ) = 0.65804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.5846 2.5846 1.1070 0.9093 0.9093 0.7195 0.7195 0.5229 0.4692 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.63960878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77795483
PAW double counting = 34568.40025679 -33898.84379707
entropy T*S EENTRO = -0.07540238
eigenvalues EBANDS = -2598.16962941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88008153 eV
energy without entropy = -445.80467915 energy(sigma->0) = -445.85494740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2780356E-02 (-0.5956958E-03)
number of electron 325.9999890 magnetization
augmentation part 9.2114548 magnetization
Broyden mixing:
rms(total) = 0.24454E-01 rms(broyden)= 0.24447E-01
rms(prec ) = 0.28348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.6824 2.3832 1.3879 0.9808 0.9808 0.8969 0.6533 0.6533 0.5677 0.4364
0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.46797981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79465217
PAW double counting = 34527.26980530 -33857.70028563
entropy T*S EENTRO = -0.07603804
eigenvalues EBANDS = -2598.37316036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88286189 eV
energy without entropy = -445.80682385 energy(sigma->0) = -445.85751587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1935071E-02 (-0.1440474E-03)
number of electron 325.9999889 magnetization
augmentation part 9.2061616 magnetization
Broyden mixing:
rms(total) = 0.38265E-01 rms(broyden)= 0.38236E-01
rms(prec ) = 0.44248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.7982 2.1791 2.1791 0.9722 0.9722 0.7498 0.7498 0.8172 0.5900 0.5900
0.4575 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.56442382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82966920
PAW double counting = 34525.94797598 -33856.38025006
entropy T*S EENTRO = -0.07567368
eigenvalues EBANDS = -2598.31223908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88479696 eV
energy without entropy = -445.80912328 energy(sigma->0) = -445.85957240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1930274E-02 (-0.2736020E-03)
number of electron 325.9999890 magnetization
augmentation part 9.2192767 magnetization
Broyden mixing:
rms(total) = 0.17625E-01 rms(broyden)= 0.17187E-01
rms(prec ) = 0.20861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
3.0287 2.3731 2.1573 1.0758 0.8938 0.8938 0.8975 0.7913 0.7913 0.5902
0.5902 0.4533 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.64317768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84618477
PAW double counting = 34518.25159100 -33848.68704142
entropy T*S EENTRO = -0.07706378
eigenvalues EBANDS = -2598.24736460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88672723 eV
energy without entropy = -445.80966345 energy(sigma->0) = -445.86103930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1953367E-02 (-0.6273977E-04)
number of electron 325.9999890 magnetization
augmentation part 9.2184591 magnetization
Broyden mixing:
rms(total) = 0.10255E-01 rms(broyden)= 0.10254E-01
rms(prec ) = 0.12521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
3.1326 2.4288 2.4288 1.0241 1.0241 1.0481 1.0481 0.7583 0.7583 0.7003
0.7003 0.5719 0.4553 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38875.18722552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83597304
PAW double counting = 34498.09146663 -33828.52411813
entropy T*S EENTRO = -0.07714172
eigenvalues EBANDS = -2598.69777938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88868060 eV
energy without entropy = -445.81153888 energy(sigma->0) = -445.86296669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1869004E-02 (-0.6292085E-04)
number of electron 325.9999890 magnetization
augmentation part 9.2181034 magnetization
Broyden mixing:
rms(total) = 0.37227E-02 rms(broyden)= 0.36730E-02
rms(prec ) = 0.47351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
3.8731 2.2984 2.2984 1.6175 1.1048 1.1048 0.9579 0.9579 0.7667 0.7667
0.6790 0.6790 0.5840 0.4544 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.87281035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83212723
PAW double counting = 34499.99994649 -33830.43417342
entropy T*S EENTRO = -0.07673012
eigenvalues EBANDS = -2599.00905392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89054960 eV
energy without entropy = -445.81381948 energy(sigma->0) = -445.86497290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1545393E-02 (-0.2343415E-04)
number of electron 325.9999890 magnetization
augmentation part 9.2155503 magnetization
Broyden mixing:
rms(total) = 0.66549E-02 rms(broyden)= 0.66050E-02
rms(prec ) = 0.76252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
4.0774 2.9407 2.2761 2.2105 1.0428 1.0428 1.0673 1.0673 0.7695 0.7695
0.8173 0.7115 0.7115 0.5770 0.4547 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.68393142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83476025
PAW double counting = 34500.69512432 -33831.12841444
entropy T*S EENTRO = -0.07652300
eigenvalues EBANDS = -2599.20325519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89209500 eV
energy without entropy = -445.81557200 energy(sigma->0) = -445.86658733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8282709E-03 (-0.1556304E-04)
number of electron 325.9999890 magnetization
augmentation part 9.2167646 magnetization
Broyden mixing:
rms(total) = 0.14374E-02 rms(broyden)= 0.13848E-02
rms(prec ) = 0.17080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
5.2332 2.9257 2.2813 2.2813 1.0937 1.0937 0.9958 0.9958 0.7889 0.7889
0.8673 0.8673 0.6815 0.6815 0.5744 0.4547 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.61613097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83497569
PAW double counting = 34511.54871926 -33841.98266552
entropy T*S EENTRO = -0.07655841
eigenvalues EBANDS = -2599.27140783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89292327 eV
energy without entropy = -445.81636486 energy(sigma->0) = -445.86740380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2898254E-03 (-0.4915600E-05)
number of electron 325.9999890 magnetization
augmentation part 9.2173270 magnetization
Broyden mixing:
rms(total) = 0.29882E-02 rms(broyden)= 0.29794E-02
rms(prec ) = 0.33890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
5.9064 3.1084 2.3765 1.8402 1.1364 1.1364 1.2285 1.0880 1.0880 0.7734
0.7734 0.3116 0.4547 0.8804 0.7656 0.7656 0.7154 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.54597310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83359817
PAW double counting = 34510.55353269 -33840.98688784
entropy T*S EENTRO = -0.07667352
eigenvalues EBANDS = -2599.34095399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89321309 eV
energy without entropy = -445.81653957 energy(sigma->0) = -445.86765525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1768681E-03 (-0.2364582E-05)
number of electron 325.9999890 magnetization
augmentation part 9.2174952 magnetization
Broyden mixing:
rms(total) = 0.39317E-02 rms(broyden)= 0.39294E-02
rms(prec ) = 0.45084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
6.2330 2.9818 2.2851 2.0624 1.3737 1.3737 1.0671 1.0671 0.9615 0.9615
0.7776 0.7776 0.3116 0.4547 0.8161 0.8161 0.7085 0.7085 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.53564091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83391682
PAW double counting = 34511.14848754 -33841.58295926
entropy T*S EENTRO = -0.07678949
eigenvalues EBANDS = -2599.35054915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89338996 eV
energy without entropy = -445.81660047 energy(sigma->0) = -445.86779346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7224213E-04 (-0.3047826E-05)
number of electron 325.9999890 magnetization
augmentation part 9.2159006 magnetization
Broyden mixing:
rms(total) = 0.21714E-02 rms(broyden)= 0.21262E-02
rms(prec ) = 0.24867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
6.9443 3.2568 2.2976 2.2976 1.7199 1.1753 1.1753 1.1534 1.1534 1.0335
1.0335 0.7733 0.7733 0.3116 0.8104 0.8104 0.4547 0.6940 0.6940 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.49292703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83325037
PAW double counting = 34510.26621607 -33840.70013503
entropy T*S EENTRO = -0.07669996
eigenvalues EBANDS = -2599.39331112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89346220 eV
energy without entropy = -445.81676224 energy(sigma->0) = -445.86789555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.9059205E-04 (-0.1367147E-05)
number of electron 325.9999890 magnetization
augmentation part 9.2165947 magnetization
Broyden mixing:
rms(total) = 0.33998E-03 rms(broyden)= 0.32861E-03
rms(prec ) = 0.36941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
7.2365 3.1796 2.6316 2.4384 1.8727 1.1661 1.1661 1.2504 1.2504 0.9957
0.9957 0.7743 0.7743 0.3116 0.8244 0.8244 0.4547 0.7777 0.5760 0.6904
0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.47078125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83196224
PAW double counting = 34510.52206172 -33840.95524827
entropy T*S EENTRO = -0.07667926
eigenvalues EBANDS = -2599.41501247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89355280 eV
energy without entropy = -445.81687354 energy(sigma->0) = -445.86799304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3302961E-04 (-0.4806443E-06)
number of electron 325.9999890 magnetization
augmentation part 9.2167668 magnetization
Broyden mixing:
rms(total) = 0.46773E-03 rms(broyden)= 0.46541E-03
rms(prec ) = 0.52574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
7.4622 3.3109 2.6534 2.3291 1.9076 1.1195 1.1195 1.2067 1.2067 1.0175
1.0175 0.3116 0.7730 0.7730 0.8850 0.8850 0.4547 0.8316 0.8316 0.5762
0.6905 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.47318037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83279619
PAW double counting = 34510.17359340 -33840.60676342
entropy T*S EENTRO = -0.07668451
eigenvalues EBANDS = -2599.41349161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89358582 eV
energy without entropy = -445.81690132 energy(sigma->0) = -445.86802432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7726994E-05 (-0.9076483E-07)
number of electron 325.9999890 magnetization
augmentation part 9.2167668 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.78827028
-Hartree energ DENC = -38874.47793627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83331041
PAW double counting = 34510.48099305 -33840.91455146
entropy T*S EENTRO = -0.07669320
eigenvalues EBANDS = -2599.40886058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89359355 eV
energy without entropy = -445.81690035 energy(sigma->0) = -445.86802915
--------------------------------------------------------------------------------------------------------
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)
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6 -90.0458 7 -89.7981 8 -90.2721 9 -89.7897 10 -90.2645
11 -89.9243 12 -89.8937 13 -89.9314 14 -89.9250 15 -90.0155
16 -90.2228 17 -90.2098 18 -89.9055 19 -90.2553 20 -89.9663
21 -90.2706 22 -89.9258 23 -89.9286 24 -89.9254 25 -89.8976
26 -89.9762 27 -90.1404 28 -89.8019 29 -90.2714 30 -89.8228
31 -90.2689 32 -89.8910 33 -89.9431 34 -89.9061 35 -89.9752
36 -90.2053 37 -90.3256 38 -89.9046 39 -90.2565 40 -89.9685
41 -90.2678 42 -90.1067 43 -76.0869 44 -76.8374 45 -77.0385
46 -77.0417 47 -76.7970 48 -76.1862 49 -77.0444 50 -77.0489
51 -76.3389 52 -76.8222 53 -77.0358 54 -77.0430 55 -76.8232
56 -76.6183 57 -77.0446 58 -77.0383 59 -40.0230 60 -40.3525
61 -40.3798 62 -39.8970 63 -39.5357 64 -40.3763 65 -40.3516
66 -39.9176 67 -39.9730 68 -40.3601 69 -40.3774 70 -39.8883
71 -40.3790 72 -40.3462 73 -37.2172 74 -68.0493 75 -80.3140
76 -79.5823 77 -80.2819 78 -79.8393 79 -77.7030 80 -79.1702
E-fermi : -0.9587 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.0985 -0.00000
202 3.1051 -0.00000
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204 3.1581 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.1570 2.00000
4 -23.5022 2.00000
5 -22.8594 2.00000
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25 -11.9007 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30420.51540-36167.50019 29932.70735 32.57097 94.23962 -17.26037
Hartree 34812.06685-29775.31379 33837.64655 -3.60752 88.28503 3.91423
E(xc) -1327.90962 -1329.44703 -1327.25674 0.24905 -0.10399 -0.28941
Local -69490.33517 61673.62884-67990.31267 -28.06639 -186.36800 4.51059
n-local 889.61143 907.09320 908.58357 -1.11034 0.81331 4.13356
augment -22.46473 -20.65431 -24.33578 -0.13717 -0.09600 1.01277
Kinetic 4565.79760 4545.94568 4500.89574 -1.33586 3.49301 3.98698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1615859 -21.6909384 -17.5153214 -1.4372637 0.2629852 0.0083654
in kB -6.2171468 -16.5232284 -13.3424221 -1.0948459 0.2003309 0.0063724
external PRESSURE = -12.0275991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.209E-04 0.299E-03 0.147E-04
-.598E+00 -.604E+02 0.122E+02 0.801E+00 0.552E+02 -.131E+02 -.252E+00 0.600E+01 0.111E+01 -.628E-04 0.101E-02 0.216E-04
0.188E+02 -.595E+03 -.477E+02 -.229E+02 0.609E+03 0.470E+02 0.385E+01 -.136E+02 0.729E+00 -.407E-03 0.531E-03 -.459E-03
-.202E+03 -.825E+03 -.603E+02 0.247E+03 0.840E+03 0.533E+02 -.448E+02 -.154E+02 0.701E+01 0.349E-02 -.169E-02 0.140E-02
0.119E+03 -.864E+03 0.337E+03 -.135E+03 0.883E+03 -.374E+03 0.160E+02 -.188E+02 0.380E+02 -.155E-02 -.135E-02 -.133E-02
0.497E+02 -.806E+03 -.325E+03 -.626E+02 0.821E+03 0.368E+03 0.130E+02 -.152E+02 -.431E+02 0.948E-03 -.215E-02 0.322E-02
0.182E+03 -.769E+03 -.313E+02 -.206E+03 0.781E+03 0.396E+02 0.238E+02 -.111E+02 -.839E+01 -.410E-02 -.263E-02 -.632E-03
0.148E+02 -.819E+03 -.303E+02 -.169E+02 0.862E+03 0.379E+02 0.207E+01 -.439E+02 -.779E+01 -.357E-03 0.331E-02 0.487E-03
-.229E+03 -.688E+03 0.233E+03 0.258E+03 0.691E+03 -.246E+03 -.299E+02 -.404E+01 0.133E+02 0.223E-02 -.368E-02 -.508E-02
-----------------------------------------------------------------------------------------------
-.880E+02 0.684E+02 0.439E+02 0.227E-12 -.159E-11 0.171E-12 0.881E+02 -.683E+02 -.438E+02 0.781E-03 -.464E-01 -.426E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51038 7.80247 0.67565 0.000286 -0.000094 -0.002232
6.51565 9.76044 4.81451 0.003180 -0.004352 0.005319
0.76263 7.79367 2.08425 0.000205 0.000889 0.011741
0.76434 9.71706 3.44171 -0.002973 -0.001766 -0.002073
6.59612 13.75723 4.76325 -0.015503 0.037501 0.102101
0.78865 13.61881 3.30145 -0.002777 0.004889 -0.052075
6.48925 11.63195 0.72351 0.000456 -0.015410 -0.002007
6.48275 5.82831 4.79268 0.001847 -0.005110 0.008073
0.76092 11.61733 2.07993 -0.002921 0.005107 0.018609
0.73317 5.80797 3.39859 0.002565 -0.005259 -0.007825
2.65342 16.66036 5.62359 0.424100 -0.186916 -0.150303
6.51594 7.80978 6.12445 0.000776 -0.002535 -0.006457
6.50848 9.74688 10.17589 0.004475 0.001999 0.003443
0.76531 7.84532 7.52996 0.001507 -0.000794 0.008166
0.77238 9.83790 8.81309 -0.008580 -0.008514 -0.002769
6.53361 13.61756 10.30448 -0.010377 -0.006122 -0.000006
0.79915 13.73645 8.89918 0.019041 0.861725 -0.266179
6.52466 11.76428 6.06886 -0.007016 0.011185 -0.018342
6.48280 5.80921 10.21395 0.001529 -0.000913 0.010204
0.77719 11.81690 7.47860 0.001415 -0.036240 -0.021914
0.73672 5.84059 8.83168 0.004443 -0.001539 -0.010937
2.67963 7.80331 0.67740 0.001135 -0.003311 -0.005583
2.68483 9.74204 4.80433 -0.004400 0.006596 0.005333
4.59560 7.80933 2.08432 0.001417 0.001001 0.012707
4.60410 9.73498 3.44498 0.000690 -0.017460 0.006875
2.67470 13.67815 4.71852 0.076420 0.237143 0.137654
4.64985 13.75213 3.40012 -0.003334 -0.030964 -0.080788
2.71710 11.62541 0.75040 -0.000665 -0.001960 -0.002047
2.64750 5.81810 4.79151 0.001843 -0.004066 0.009207
4.61534 11.69872 2.17617 0.016120 -0.040020 -0.032933
4.56573 5.82235 3.40179 -0.000317 -0.000888 -0.009522
2.67494 7.79740 6.12180 0.003094 0.002984 -0.011804
2.69461 9.75065 10.18303 -0.006207 0.002785 0.011472
4.59437 7.82122 7.51553 0.000461 0.003461 0.008897
4.60092 9.80150 8.79882 -0.000230 -0.003750 0.000382
2.71658 13.60546 10.33509 0.017015 0.004813 -0.004298
4.60733 13.71894 8.87154 -0.004089 -0.078980 0.034017
2.69524 11.72885 6.07415 -0.000763 0.060563 -0.017548
2.65309 5.80975 10.21581 0.000726 -0.002697 0.009319
4.61023 11.77935 7.48284 0.005787 0.006976 0.014020
4.56713 5.82788 8.82823 0.003170 -0.004987 -0.010544
4.54945 16.77724 8.04713 -0.114742 0.173661 -0.000661
2.48875 14.94975 5.72520 0.240945 0.385303 -0.271956
0.86797 14.93169 2.25830 -0.016855 -0.010789 -0.016067
2.56590 4.51039 5.85458 0.002227 0.004568 -0.004645
0.64800 4.49691 2.34006 0.001301 0.003036 0.002387
2.78651 14.93305 0.50564 -0.013450 -0.001710 0.024340
0.83816 15.30811 8.45783 -0.027280 -0.942220 0.752013
2.56627 4.50559 0.44492 0.001753 0.003664 -0.003751
0.65185 4.56132 7.73568 0.000005 0.005000 0.001473
6.69836 14.96937 5.86072 0.029717 -0.089345 -0.033343
4.73278 14.97785 2.26099 -0.035501 0.007686 0.025444
6.39544 4.52444 5.85987 0.002239 0.002349 -0.005379
4.48328 4.51393 2.33975 0.001633 0.004130 0.003417
6.60554 14.94938 0.47084 -0.044884 0.006988 0.049849
4.56396 15.11910 8.05000 0.042121 0.045295 -0.001546
6.39780 4.50504 0.44300 0.001573 0.005327 -0.003471
4.48099 4.54170 7.74054 0.002313 0.002619 0.002316
0.10094 15.05498 1.61169 0.016725 -0.002001 0.018980
7.15523 4.44189 6.51237 0.002243 -0.000406 0.000034
1.40660 4.40732 1.68856 0.002546 -0.002923 -0.000742
2.01846 15.04942 1.16096 0.022599 -0.003131 -0.021252
0.82591 15.87924 7.65210 0.108701 0.111518 -0.434846
7.15634 4.41260 1.09449 0.002575 -0.003558 -0.000681
1.41457 4.46299 7.08822 0.001476 -0.001922 0.000866
7.30912 15.74263 5.80838 -0.022126 0.032831 -0.052295
3.94960 15.08964 1.63015 0.021846 -0.010128 0.048214
3.32431 4.42615 6.50801 0.002644 -0.001512 -0.001539
5.24182 4.42169 1.68842 0.002397 -0.002002 -0.001743
5.84924 15.05315 1.14560 0.027552 0.010467 -0.027844
3.32508 4.41682 1.09643 0.001215 -0.002083 0.001418
5.24223 4.45221 7.09014 0.001851 -0.004745 -0.000339
3.38653 19.04067 7.00548 -0.049538 0.759224 0.246683
3.45165 17.42935 6.94629 -0.178596 0.096384 -0.007464
6.05897 17.24329 7.81882 -0.135049 -0.033087 -0.010819
2.04643 17.28569 4.26040 -0.105280 -0.057180 0.131458
4.13702 17.22900 9.52296 0.082084 -0.063711 0.108739
1.06455 16.79024 6.37059 0.081207 0.030798 -0.067127
3.34388 20.02816 7.17817 0.029098 -0.721152 -0.183992
4.24826 16.66854 4.91587 -0.512835 -0.522213 0.034522
-----------------------------------------------------------------------------------
total drift: 0.025586 0.007970 0.079890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8935935520 eV
energy without entropy= -445.8169003541 energy(sigma->0) = -445.86802915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.919 0.171 1.795
6 0.713 0.924 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.148 1.770
11 0.595 0.879 0.442 1.917
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.904 0.154 1.776
17 0.708 0.894 0.174 1.776
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.913 0.054 1.694
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.923 0.176 1.806
27 0.713 0.902 0.151 1.766
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.925 0.057 1.712
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.922 0.056 1.705
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 0.629 0.953 0.484 2.065
43 1.245 2.939 0.006 4.190
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.955 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.246 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.192
56 1.238 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.140
63 0.137 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.132
74 1.010 2.074 0.006 3.091
75 1.475 3.748 0.006 5.228
76 1.474 3.750 0.005 5.229
77 1.474 3.748 0.006 5.229
78 1.471 3.743 0.003 5.217
79 1.472 3.731 0.006 5.209
80 1.478 3.710 0.004 5.192
--------------------------------------------------
tot 61.80 110.27 5.01 177.07
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 798.460
User time (sec): 796.808
System time (sec): 1.652
Elapsed time (sec): 798.519
Maximum memory used (kb): 1588976.
Average memory used (kb): N/A
Minor page faults: 165706
Major page faults: 0
Voluntary context switches: 8594