iterations/neb0_image09_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 12:47:52
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 3 2.35 2 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.37 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 0.350 0.659 0.517- 76 1.62 43 1.71 80 1.72 74 1.73 78 1.79
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 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 36 2.40 20 2.41
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.41
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 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.38
27 0.607 0.543 0.313- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
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 2.39
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 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 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 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 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.331 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.589 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 1.01 36 1.67
48 0.109 0.604 0.782- 63 1.01 17 1.60
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 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 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 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.107 0.627 0.705- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.99
67 0.515 0.596 0.151- 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 0.647- 79 0.99
74 0.447 0.688 0.644- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.264 0.682 0.392- 11 1.62
77 0.541 0.680 0.880- 42 1.60
78 0.138 0.663 0.588- 11 1.79
79 0.436 0.790 0.662- 73 0.99
80 0.556 0.658 0.455- 11 1.72
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)
0.849554680 0.308054650 0.062399240
0.850233990 0.385371470 0.444309510
0.099507610 0.307708020 0.192387770
0.099670740 0.383672570 0.317568690
0.860647600 0.543209760 0.439649170
0.102873490 0.537742750 0.304630130
0.846902580 0.459244090 0.066721130
0.845952100 0.230091140 0.442254090
0.099295800 0.458719620 0.192057930
0.095659440 0.229288700 0.313589010
0.349519220 0.658945660 0.517487200
0.850244180 0.308333840 0.565095490
0.849295280 0.384823550 0.939016010
0.099840970 0.309724730 0.694775090
0.100694320 0.388354570 0.813193180
0.852319880 0.537611220 0.950868600
0.104156520 0.543177210 0.820776440
0.851287970 0.464517730 0.559939470
0.845970560 0.229350850 0.942529750
0.101346130 0.466440930 0.689957670
0.096132350 0.230576110 0.814907840
0.349646630 0.308076180 0.062541010
0.350276100 0.384694560 0.443310610
0.599671210 0.308319390 0.192373510
0.600795030 0.384319740 0.317948690
0.349711130 0.540647770 0.435618310
0.607026270 0.542579300 0.312994660
0.354435900 0.459023980 0.069191270
0.345483040 0.229699120 0.442150170
0.602330990 0.461692620 0.200441010
0.595800340 0.229852020 0.313872690
0.349073080 0.307878330 0.564845280
0.351516660 0.384971240 0.939703200
0.599522770 0.308793860 0.693508490
0.600329140 0.386980130 0.811959390
0.354472400 0.537186740 0.953594920
0.601254870 0.541501740 0.818949230
0.351788700 0.463262740 0.560510670
0.346211350 0.229359480 0.942682650
0.601639190 0.465086760 0.690633080
0.595988900 0.230073840 0.814591690
0.593489030 0.662511510 0.743195730
0.330561620 0.591693840 0.525308630
0.113209300 0.589494170 0.208458250
0.334828900 0.178082660 0.540244880
0.084544090 0.177532950 0.215922540
0.363525560 0.589570940 0.046669680
0.109281670 0.603894830 0.781676280
0.334858640 0.177867690 0.041052190
0.085014330 0.180064970 0.713808470
0.873693750 0.590999980 0.540356470
0.616989880 0.591441960 0.209309280
0.834576160 0.178622580 0.540716820
0.585036490 0.178191710 0.215900380
0.861763160 0.590224900 0.043535970
0.595800520 0.596841580 0.742884850
0.834867630 0.177855650 0.040880980
0.584730560 0.179293050 0.714257200
0.013230180 0.594408690 0.148941880
0.933724620 0.175370500 0.600946550
0.183557150 0.173993790 0.155808720
0.263462770 0.594192500 0.107022220
0.107365330 0.626669940 0.705212980
0.933866030 0.174195950 0.100993700
0.184577910 0.176178260 0.654086300
0.953083000 0.621632050 0.534899010
0.515424570 0.595714580 0.150718410
0.433817240 0.174754380 0.600534680
0.684018050 0.174549830 0.155778460
0.763398720 0.594384940 0.105581150
0.433879090 0.174364220 0.101182940
0.684082720 0.175752920 0.654248920
0.441923770 0.752103090 0.647167530
0.447042630 0.688452460 0.643604800
0.790706480 0.680705680 0.721119510
0.263751050 0.682176830 0.392263840
0.540651070 0.680221490 0.879758270
0.138010070 0.663124940 0.587668270
0.436109600 0.790439960 0.661957460
0.555510210 0.657903560 0.455043200
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)
0.84955468 0.30805465 0.06239924
0.85023399 0.38537147 0.44430951
0.09950761 0.30770802 0.19238777
0.09967074 0.38367257 0.31756869
0.86064760 0.54320976 0.43964917
0.10287349 0.53774275 0.30463013
0.84690258 0.45924409 0.06672113
0.84595210 0.23009114 0.44225409
0.09929580 0.45871962 0.19205793
0.09565944 0.22928870 0.31358901
0.34951922 0.65894566 0.51748720
0.85024418 0.30833384 0.56509549
0.84929528 0.38482355 0.93901601
0.09984097 0.30972473 0.69477509
0.10069432 0.38835457 0.81319318
0.85231988 0.53761122 0.95086860
0.10415652 0.54317721 0.82077644
0.85128797 0.46451773 0.55993947
0.84597056 0.22935085 0.94252975
0.10134613 0.46644093 0.68995767
0.09613235 0.23057611 0.81490784
0.34964663 0.30807618 0.06254101
0.35027610 0.38469456 0.44331061
0.59967121 0.30831939 0.19237351
0.60079503 0.38431974 0.31794869
0.34971113 0.54064777 0.43561831
0.60702627 0.54257930 0.31299466
0.35443590 0.45902398 0.06919127
0.34548304 0.22969912 0.44215017
0.60233099 0.46169262 0.20044101
0.59580034 0.22985202 0.31387269
0.34907308 0.30787833 0.56484528
0.35151666 0.38497124 0.93970320
0.59952277 0.30879386 0.69350849
0.60032914 0.38698013 0.81195939
0.35447240 0.53718674 0.95359492
0.60125487 0.54150174 0.81894923
0.35178870 0.46326274 0.56051067
0.34621135 0.22935948 0.94268265
0.60163919 0.46508676 0.69063308
0.59598890 0.23007384 0.81459169
0.59348903 0.66251151 0.74319573
0.33056162 0.59169384 0.52530863
0.11320930 0.58949417 0.20845825
0.33482890 0.17808266 0.54024488
0.08454409 0.17753295 0.21592254
0.36352556 0.58957094 0.04666968
0.10928167 0.60389483 0.78167628
0.33485864 0.17786769 0.04105219
0.08501433 0.18006497 0.71380847
0.87369375 0.59099998 0.54035647
0.61698988 0.59144196 0.20930928
0.83457616 0.17862258 0.54071682
0.58503649 0.17819171 0.21590038
0.86176316 0.59022490 0.04353597
0.59580052 0.59684158 0.74288485
0.83486763 0.17785565 0.04088098
0.58473056 0.17929305 0.71425720
0.01323018 0.59440869 0.14894188
0.93372462 0.17537050 0.60094655
0.18355715 0.17399379 0.15580872
0.26346277 0.59419250 0.10702222
0.10736533 0.62666994 0.70521298
0.93386603 0.17419595 0.10099370
0.18457791 0.17617826 0.65408630
0.95308300 0.62163205 0.53489901
0.51542457 0.59571458 0.15071841
0.43381724 0.17475438 0.60053468
0.68401805 0.17454983 0.15577846
0.76339872 0.59438494 0.10558115
0.43387909 0.17436422 0.10118294
0.68408272 0.17575292 0.65424892
0.44192377 0.75210309 0.64716753
0.44704263 0.68845246 0.64360480
0.79070648 0.68070568 0.72111951
0.26375105 0.68217683 0.39226384
0.54065107 0.68022149 0.87975827
0.13801007 0.66312494 0.58766827
0.43610960 0.79043996 0.66195746
0.55551021 0.65790356 0.45504320
position of ions in cartesian coordinates (Angst):
6.51022247 7.80185368 0.67623679
6.51542809 9.75999492 4.81509768
0.76253677 7.79307486 2.08495628
0.76378685 9.71696824 3.44157446
6.59522862 13.75743902 4.76459236
0.78832984 13.61898044 3.30135592
6.48989916 11.63090767 0.72307423
6.48261554 5.82733423 4.79282256
0.76091364 11.61762484 2.08138172
0.73304785 5.80701147 3.39844563
2.67840073 16.68858957 5.60814333
6.51550618 7.80892450 6.12408675
6.50823466 9.74611819 10.17636064
0.76509134 7.84415046 7.52945829
0.77163064 9.83554551 8.81278592
6.53141247 13.61564928 10.30481024
0.79816183 13.75661466 8.89496768
6.52350484 11.76446893 6.06820962
6.48275700 5.80858550 10.21443996
0.77662553 11.81317628 7.47725066
0.73667181 5.83961668 8.83136814
2.67937709 7.80239895 0.67777319
2.68420078 9.74285137 4.80427234
4.59534045 7.80855854 2.08480174
4.60395239 9.73335860 3.44569262
2.67987136 13.69255355 4.72090889
4.65170301 13.74147187 3.39200451
2.71607775 11.62533312 0.74984378
2.64747108 5.81740585 4.79169635
4.61572261 11.69291963 2.17223134
4.56567759 5.82127823 3.40151995
2.67498192 7.79738816 6.12137516
2.69370732 9.74985862 10.18380790
4.59420294 7.82057506 7.51573182
4.60038223 9.80073617 8.79941502
2.71635745 13.60489881 10.33435608
4.60747619 13.71418137 8.87516573
2.69579199 11.73268481 6.07439986
2.65305220 5.80880406 10.21609698
4.61042128 11.77888030 7.48457025
4.56712254 5.82689609 8.82794194
4.54796579 16.77889900 8.05420536
2.53312675 14.98535653 5.69290620
0.86753419 14.92964725 2.25911625
2.56582734 4.51015706 5.85477423
0.64786982 4.49623500 2.34000871
2.78573272 14.93159154 0.50577146
0.83743637 15.29436124 8.47122908
2.56605524 4.50471269 0.44489326
0.65147331 4.56036144 7.73572798
6.69520258 14.96778369 5.85598356
4.72805515 14.97897737 2.26833909
6.39544057 4.52383119 5.85988876
4.48319313 4.51291889 2.33976855
6.60377727 14.94815386 0.47181063
4.56567896 15.11572922 8.05083627
6.39767414 4.50440776 0.44303781
4.48084875 4.54081164 7.74059098
0.10138419 15.05411336 1.61412188
7.15522514 4.44146836 6.51261401
1.40661680 4.40660152 1.68853961
2.01894155 15.04863809 1.15982762
0.82275126 15.87116823 7.64257642
7.15630877 4.41172147 1.09449499
1.41443898 4.46192585 7.08850330
7.30357034 15.74357762 5.79683965
3.94975002 15.08718660 1.63337460
3.32438489 4.42586438 6.50815047
5.24169872 4.42068390 1.68821167
5.85000073 15.05351187 1.14421037
3.32485885 4.41598311 1.09654583
5.24219429 4.45115360 7.09026565
3.38650604 19.04791328 7.01352279
3.42573238 17.43588469 6.97491255
6.05926283 17.23968819 7.81495962
2.02115067 17.27694683 4.25106522
4.14306321 17.22742550 9.53416911
1.05758497 16.79443486 6.36871384
3.34195148 20.01884051 7.17380510
4.25693029 16.66219714 4.93142147
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2353
Maximum index for augmentation-charges 4213 (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) : 0.2095956E+04 (-0.1161094E+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 = 24175.62418563
-Hartree energ DENC = -38351.63571300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19238511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00502200
eigenvalues EBANDS = -538.30758152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.95560710 eV
energy without entropy = 2095.96062910 energy(sigma->0) = 2095.95728110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237931E+04 (-0.2149224E+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 = 24175.62418563
-Hartree energ DENC = -38351.63571300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19238511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02095202
eigenvalues EBANDS = -2776.26498420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.97582156 eV
energy without entropy = -141.99677358 energy(sigma->0) = -141.98280557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3243621E+03 (-0.3209655E+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 = 24175.62418563
-Hartree energ DENC = -38351.63571300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19238511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01419151
eigenvalues EBANDS = -3100.59190669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.33788758 eV
energy without entropy = -466.32369607 energy(sigma->0) = -466.33315708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274565E+02 (-0.1269442E+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 = 24175.62418563
-Hartree energ DENC = -38351.63571300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19238511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01621089
eigenvalues EBANDS = -3113.33554141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.08354167 eV
energy without entropy = -479.06733078 energy(sigma->0) = -479.07813804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4559945E+00 (-0.4557584E+00)
number of electron 325.9999850 magnetization
augmentation part 12.1989601 magnetization
Broyden mixing:
rms(total) = 0.42682E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44517E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38351.63571300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19238511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01627014
eigenvalues EBANDS = -3113.79147669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.53953621 eV
energy without entropy = -479.52326607 energy(sigma->0) = -479.53411283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3230789E+02 (-0.1430682E+02)
number of electron 325.9999871 magnetization
augmentation part 9.4319794 magnetization
Broyden mixing:
rms(total) = 0.27057E+01 rms(broyden)= 0.27038E+01
rms(prec ) = 0.27662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38756.59984567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40128286
PAW double counting = 19889.63838768 -19220.63759869
entropy T*S EENTRO = 0.00802951
eigenvalues EBANDS = -2696.54796463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.23164910 eV
energy without entropy = -447.23967861 energy(sigma->0) = -447.23432560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1675312E+01 (-0.7165580E+01)
number of electron 325.9999878 magnetization
augmentation part 9.1013939 magnetization
Broyden mixing:
rms(total) = 0.13620E+01 rms(broyden)= 0.13602E+01
rms(prec ) = 0.14289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
1.1973 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38810.76370554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38686767
PAW double counting = 26846.70043318 -26177.70533607
entropy T*S EENTRO = -0.01337805
eigenvalues EBANDS = -2648.01790175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.90696072 eV
energy without entropy = -448.89358267 energy(sigma->0) = -448.90250137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2558927E+01 (-0.8044173E+00)
number of electron 325.9999875 magnetization
augmentation part 9.0456038 magnetization
Broyden mixing:
rms(total) = 0.93189E+00 rms(broyden)= 0.92978E+00
rms(prec ) = 0.99902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
1.3850 1.2050 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38819.00565798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94649756
PAW double counting = 30773.65856285 -30104.25741138
entropy T*S EENTRO = -0.01423753
eigenvalues EBANDS = -2640.18184731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.34803397 eV
energy without entropy = -446.33379643 energy(sigma->0) = -446.34328812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5627670E+00 (-0.1958892E+01)
number of electron 325.9999878 magnetization
augmentation part 9.4105158 magnetization
Broyden mixing:
rms(total) = 0.52189E+00 rms(broyden)= 0.51842E+00
rms(prec ) = 0.60272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.2141 0.9661 0.9661 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38836.96247468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42703495
PAW double counting = 32959.00236689 -32289.45206392
entropy T*S EENTRO = -0.00674031
eigenvalues EBANDS = -2624.42498375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.91080098 eV
energy without entropy = -446.90406067 energy(sigma->0) = -446.90855421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.9920859E+00 (-0.7665106E-01)
number of electron 325.9999875 magnetization
augmentation part 9.2300586 magnetization
Broyden mixing:
rms(total) = 0.20767E+00 rms(broyden)= 0.20551E+00
rms(prec ) = 0.22324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.2885 1.0491 1.0491 0.9308 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.03240700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39210443
PAW double counting = 34928.70357931 -34259.41114237
entropy T*S EENTRO = -0.06588418
eigenvalues EBANDS = -2597.01102513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91871511 eV
energy without entropy = -445.85283092 energy(sigma->0) = -445.89675371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3745664E-01 (-0.9109669E-01)
number of electron 325.9999878 magnetization
augmentation part 9.2622230 magnetization
Broyden mixing:
rms(total) = 0.20651E+00 rms(broyden)= 0.20542E+00
rms(prec ) = 0.24295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.2521 1.5607 0.9408 0.9408 0.5549 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38870.43277462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87958967
PAW double counting = 35023.10876895 -34353.78251756
entropy T*S EENTRO = -0.05717102
eigenvalues EBANDS = -2593.17812700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95617174 eV
energy without entropy = -445.89900072 energy(sigma->0) = -445.93711473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2480143E-01 (-0.1051058E+00)
number of electron 325.9999875 magnetization
augmentation part 9.1229839 magnetization
Broyden mixing:
rms(total) = 0.32189E+00 rms(broyden)= 0.32001E+00
rms(prec ) = 0.36434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.3000 2.3000 0.9319 0.9319 0.9411 0.5050 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38868.86803438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96849044
PAW double counting = 34935.72623291 -34266.33435710
entropy T*S EENTRO = -0.04611205
eigenvalues EBANDS = -2594.93325283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98097317 eV
energy without entropy = -445.93486112 energy(sigma->0) = -445.96560249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.8627210E-01 (-0.2252852E+00)
number of electron 325.9999879 magnetization
augmentation part 9.3393159 magnetization
Broyden mixing:
rms(total) = 0.43628E+00 rms(broyden)= 0.43361E+00
rms(prec ) = 0.50246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.3562 2.3562 0.9308 0.9308 0.8877 0.6427 0.4355 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38867.64356251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74984915
PAW double counting = 34645.11697943 -33975.59282476
entropy T*S EENTRO = 0.00686579
eigenvalues EBANDS = -2596.21061221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06724527 eV
energy without entropy = -446.07411106 energy(sigma->0) = -446.06953387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1449070E+00 (-0.1833774E-01)
number of electron 325.9999877 magnetization
augmentation part 9.2596169 magnetization
Broyden mixing:
rms(total) = 0.13062E+00 rms(broyden)= 0.12983E+00
rms(prec ) = 0.15165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.4878 2.4878 0.9803 0.9803 1.0192 0.6062 0.6062 0.4570 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.95450285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85371949
PAW double counting = 34651.82230057 -33982.30678294
entropy T*S EENTRO = -0.06734965
eigenvalues EBANDS = -2596.77578274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92233827 eV
energy without entropy = -445.85498862 energy(sigma->0) = -445.89988839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7780232E-03 (-0.6237260E-02)
number of electron 325.9999876 magnetization
augmentation part 9.2275347 magnetization
Broyden mixing:
rms(total) = 0.23683E-01 rms(broyden)= 0.20118E-01
rms(prec ) = 0.24139E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.5976 2.5976 1.1141 0.9318 0.9318 0.7170 0.7170 0.5439 0.4678 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.76329194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88184715
PAW double counting = 34631.76218981 -33962.23606156
entropy T*S EENTRO = -0.07814014
eigenvalues EBANDS = -2596.99416339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92156025 eV
energy without entropy = -445.84342010 energy(sigma->0) = -445.89551353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4483073E-02 (-0.4936719E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2258899 magnetization
Broyden mixing:
rms(total) = 0.11784E-01 rms(broyden)= 0.11544E-01
rms(prec ) = 0.15039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.7003 2.2128 1.6502 0.9808 0.9808 0.8853 0.6630 0.6630 0.5791 0.4496
0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.61141647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90956942
PAW double counting = 34592.32934086 -33922.79234323
entropy T*S EENTRO = -0.07792900
eigenvalues EBANDS = -2597.18932473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92604332 eV
energy without entropy = -445.84811432 energy(sigma->0) = -445.90006699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3229341E-02 (-0.2599823E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2093767 magnetization
Broyden mixing:
rms(total) = 0.55431E-01 rms(broyden)= 0.55246E-01
rms(prec ) = 0.63776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.8155 2.2115 2.2115 0.9772 0.9772 0.7450 0.7450 0.8729 0.6005 0.6005
0.4707 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.82144549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95906984
PAW double counting = 34603.51202817 -33933.98225181
entropy T*S EENTRO = -0.07691579
eigenvalues EBANDS = -2597.02581741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92927266 eV
energy without entropy = -445.85235687 energy(sigma->0) = -445.90363406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9321137E-03 (-0.4373480E-03)
number of electron 325.9999877 magnetization
augmentation part 9.2285620 magnetization
Broyden mixing:
rms(total) = 0.21309E-01 rms(broyden)= 0.20754E-01
rms(prec ) = 0.24971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.9999 2.4235 1.8104 1.2193 0.9187 0.9187 0.7990 0.7990 0.6999 0.6756
0.6756 0.4658 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.77766138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96184351
PAW double counting = 34584.52541300 -33914.99409252
entropy T*S EENTRO = -0.07807342
eigenvalues EBANDS = -2597.07369379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93020477 eV
energy without entropy = -445.85213135 energy(sigma->0) = -445.90418030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1636766E-02 (-0.9064197E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2254617 magnetization
Broyden mixing:
rms(total) = 0.54842E-02 rms(broyden)= 0.54659E-02
rms(prec ) = 0.74521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
3.1212 2.4195 2.4195 1.0735 1.0735 0.9962 0.9962 0.7510 0.7510 0.7392
0.7392 0.5565 0.4702 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.32749866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95203474
PAW double counting = 34564.74267611 -33895.20794746
entropy T*S EENTRO = -0.07832096
eigenvalues EBANDS = -2597.51884515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93184154 eV
energy without entropy = -445.85352058 energy(sigma->0) = -445.90573455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2077269E-02 (-0.5126729E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2260546 magnetization
Broyden mixing:
rms(total) = 0.45061E-02 rms(broyden)= 0.45027E-02
rms(prec ) = 0.57919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
4.0805 2.4753 2.0547 2.0547 1.0516 1.0516 0.9622 0.9622 0.7525 0.7525
0.7045 0.7045 0.5720 0.4687 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38866.11609601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95396618
PAW double counting = 34570.32099284 -33900.78923022
entropy T*S EENTRO = -0.07804810
eigenvalues EBANDS = -2597.73156333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93391881 eV
energy without entropy = -445.85587071 energy(sigma->0) = -445.90790278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1773953E-02 (-0.2815205E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2245708 magnetization
Broyden mixing:
rms(total) = 0.37876E-02 rms(broyden)= 0.37370E-02
rms(prec ) = 0.43607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
4.2773 2.9468 2.3233 1.9982 1.0404 1.0404 1.0178 1.0178 0.7540 0.7540
0.9695 0.3097 0.7248 0.7248 0.4690 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.79349562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94984010
PAW double counting = 34567.06947618 -33897.53458624
entropy T*S EENTRO = -0.07797030
eigenvalues EBANDS = -2598.05501672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93569276 eV
energy without entropy = -445.85772246 energy(sigma->0) = -445.90970266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7104396E-03 (-0.1416485E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2262217 magnetization
Broyden mixing:
rms(total) = 0.50517E-02 rms(broyden)= 0.50269E-02
rms(prec ) = 0.58107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
5.3569 2.9743 2.2946 2.1946 1.1027 1.1027 1.0355 1.0355 0.7592 0.7592
0.3097 0.8822 0.8822 0.4690 0.6892 0.6892 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.79178797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95226319
PAW double counting = 34577.41484382 -33907.88234217
entropy T*S EENTRO = -0.07800717
eigenvalues EBANDS = -2598.05743275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93640320 eV
energy without entropy = -445.85839603 energy(sigma->0) = -445.91040081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3099907E-03 (-0.7216279E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2241015 magnetization
Broyden mixing:
rms(total) = 0.22612E-02 rms(broyden)= 0.22143E-02
rms(prec ) = 0.26384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
6.1893 3.1926 2.4475 1.8815 1.8815 1.0607 1.0607 0.9847 0.9847 0.7579
0.7579 0.3097 0.8309 0.8309 0.4690 0.7101 0.7101 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.72661292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95331506
PAW double counting = 34578.84817754 -33909.31563861
entropy T*S EENTRO = -0.07803566
eigenvalues EBANDS = -2598.12397845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93671319 eV
energy without entropy = -445.85867753 energy(sigma->0) = -445.91070130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1855817E-03 (-0.4632997E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2261418 magnetization
Broyden mixing:
rms(total) = 0.54924E-02 rms(broyden)= 0.54690E-02
rms(prec ) = 0.63031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
6.7194 2.8097 2.3864 2.3864 1.8363 1.1125 1.1125 1.0427 1.0427 0.9643
0.9643 0.7574 0.7574 0.3097 0.4690 0.8157 0.7045 0.7045 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.72709043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95242911
PAW double counting = 34579.72224745 -33910.19012764
entropy T*S EENTRO = -0.07808454
eigenvalues EBANDS = -2598.12233255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93689877 eV
energy without entropy = -445.85881424 energy(sigma->0) = -445.91087059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6901347E-04 (-0.2296853E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2247692 magnetization
Broyden mixing:
rms(total) = 0.63413E-03 rms(broyden)= 0.56383E-03
rms(prec ) = 0.65190E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
7.1277 3.2009 2.4640 2.4640 1.5943 1.5943 1.0595 1.0595 1.0265 1.0265
0.7567 0.7567 0.3097 0.8807 0.8807 0.9013 0.4690 0.6878 0.6878 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.69302467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95249119
PAW double counting = 34577.79438909 -33908.26228908
entropy T*S EENTRO = -0.07809888
eigenvalues EBANDS = -2598.15649528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93696779 eV
energy without entropy = -445.85886891 energy(sigma->0) = -445.91093483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6296571E-04 (-0.1444062E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2240971 magnetization
Broyden mixing:
rms(total) = 0.23010E-02 rms(broyden)= 0.22871E-02
rms(prec ) = 0.26286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.2460 3.4389 2.3984 2.3984 1.5711 1.3235 1.3235 1.2528 1.2528 1.0213
1.0213 0.7576 0.7576 0.3097 0.8332 0.8332 0.4690 0.5672 0.7543 0.6864
0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.66413697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95157087
PAW double counting = 34578.03815811 -33908.50590366
entropy T*S EENTRO = -0.07805723
eigenvalues EBANDS = -2598.18472171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93703075 eV
energy without entropy = -445.85897353 energy(sigma->0) = -445.91101168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1711043E-04 (-0.3848954E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2245659 magnetization
Broyden mixing:
rms(total) = 0.84366E-03 rms(broyden)= 0.84104E-03
rms(prec ) = 0.95175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.4498 3.5070 2.4963 2.4963 1.6075 1.6075 1.2154 1.2154 0.9797 0.9797
0.3097 1.0224 1.0224 0.7575 0.7575 0.8563 0.8563 0.4690 0.8122 0.5680
0.6942 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.65900397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95124843
PAW double counting = 34577.93733461 -33908.40462973
entropy T*S EENTRO = -0.07803838
eigenvalues EBANDS = -2598.19001866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93704786 eV
energy without entropy = -445.85900948 energy(sigma->0) = -445.91103507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1322195E-04 (-0.2297884E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2248005 magnetization
Broyden mixing:
rms(total) = 0.21832E-03 rms(broyden)= 0.20389E-03
rms(prec ) = 0.23460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.5502 3.5946 2.6603 2.2701 1.7278 1.7278 1.2489 1.2489 1.0351 1.0351
1.1053 1.1053 0.7576 0.7576 0.3097 0.8954 0.8954 0.4690 0.8369 0.8369
0.5677 0.6849 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.66164086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95163670
PAW double counting = 34577.89130217 -33908.35864215
entropy T*S EENTRO = -0.07804600
eigenvalues EBANDS = -2598.18773078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93706109 eV
energy without entropy = -445.85901509 energy(sigma->0) = -445.91104575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9687355E-05 (-0.8592738E-07)
number of electron 325.9999876 magnetization
augmentation part 9.2248005 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24175.62418563
-Hartree energ DENC = -38865.66378772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95209439
PAW double counting = 34577.95722960 -33908.42485058
entropy T*S EENTRO = -0.07805591
eigenvalues EBANDS = -2598.18576038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93707077 eV
energy without entropy = -445.85901486 energy(sigma->0) = -445.91105214
--------------------------------------------------------------------------------------------------------
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 -89.9141 2 -89.9184 3 -89.9109 4 -89.9053 5 -90.0425
6 -90.0551 7 -89.7934 8 -90.2631 9 -89.7891 10 -90.2560
11 -89.8890 12 -89.8848 13 -89.9213 14 -89.9142 15 -90.0035
16 -90.2160 17 -90.1726 18 -89.8942 19 -90.2461 20 -89.9493
21 -90.2609 22 -89.9158 23 -89.9241 24 -89.9145 25 -89.8884
26 -89.9751 27 -90.1310 28 -89.7971 29 -90.2635 30 -89.8156
31 -90.2595 32 -89.8842 33 -89.9338 34 -89.8971 35 -89.9659
36 -90.1968 37 -90.3151 38 -89.8963 39 -90.2474 40 -89.9589
41 -90.2589 42 -90.0972 43 -76.0614 44 -76.8461 45 -77.0339
46 -77.0365 47 -76.7968 48 -76.3091 49 -77.0384 50 -77.0428
51 -76.3663 52 -76.8192 53 -77.0298 54 -77.0365 55 -76.8326
56 -76.5834 57 -77.0384 58 -77.0331 59 -40.0493 60 -40.3450
61 -40.3735 62 -39.9189 63 -39.3456 64 -40.3696 65 -40.3455
66 -39.9076 67 -39.9908 68 -40.3543 69 -40.3698 70 -39.9332
71 -40.3723 72 -40.3406 73 -37.4001 74 -67.9556 75 -80.3118
76 -79.6208 77 -80.2559 78 -79.6619 79 -77.7451 80 -79.2318
E-fermi : -0.9433 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2079 2.00000
3 -24.0935 2.00000
4 -23.3614 2.00000
5 -22.9959 2.00000
6 -21.9715 2.00000
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23 -14.8902 2.00000
24 -12.4238 2.00000
25 -11.7307 2.00000
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31 -10.6222 2.00000
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34 -10.3555 2.00000
35 -10.3401 2.00000
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120 -4.0126 2.00000
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130 -3.5397 2.00000
131 -3.5300 2.00000
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133 -3.4406 2.00000
134 -3.3255 2.00000
135 -3.2416 2.00000
136 -3.2134 2.00000
137 -3.0559 2.00000
138 -2.6742 2.00000
139 -2.6640 2.00000
140 -2.5991 2.00000
141 -2.4897 2.00000
142 -2.4131 2.00000
143 -2.3945 2.00000
144 -2.3592 2.00000
145 -2.3538 2.00000
146 -2.3075 2.00000
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148 -2.2693 2.00000
149 -2.2435 2.00000
150 -2.1431 2.00000
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152 -2.0272 2.00000
153 -2.0136 2.00000
154 -1.9867 2.00000
155 -1.9464 2.00000
156 -1.8995 2.00000
157 -1.8289 2.00000
158 -1.7334 2.00000
159 -1.6381 2.00001
160 -1.5049 2.00052
161 -1.0860 1.92898
162 -0.9822 1.32214
163 -0.9637 1.17123
164 -0.6462 -0.05658
165 0.2455 -0.00000
166 0.5723 -0.00000
167 0.5787 -0.00000
168 0.6370 -0.00000
169 0.6409 -0.00000
170 0.6487 -0.00000
171 0.8230 -0.00000
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174 0.9213 -0.00000
175 1.0225 -0.00000
176 1.1166 -0.00000
177 1.1696 -0.00000
178 1.3025 -0.00000
179 1.5425 -0.00000
180 1.5557 -0.00000
181 1.6534 -0.00000
182 1.6688 -0.00000
183 1.9977 -0.00000
184 2.0138 -0.00000
185 2.0715 -0.00000
186 2.1531 -0.00000
187 2.1996 -0.00000
188 2.2472 -0.00000
189 2.3315 -0.00000
190 2.3681 -0.00000
191 2.4033 -0.00000
192 2.4196 -0.00000
193 2.4701 -0.00000
194 2.5022 -0.00000
195 2.5639 -0.00000
196 2.7234 -0.00000
197 2.7422 -0.00000
198 2.7966 -0.00000
199 2.9371 -0.00000
200 3.0132 -0.00000
201 3.1103 -0.00000
202 3.1189 -0.00000
203 3.1314 -0.00000
204 3.1629 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7022 2.00000
2 -24.2075 2.00000
3 -24.0930 2.00000
4 -23.3620 2.00000
5 -22.9944 2.00000
6 -21.9706 2.00000
7 -21.6192 2.00000
8 -21.6164 2.00000
9 -21.5860 2.00000
10 -21.5834 2.00000
11 -21.5029 2.00000
12 -21.4783 2.00000
13 -20.9283 2.00000
14 -20.9255 2.00000
15 -20.8889 2.00000
16 -20.8859 2.00000
17 -20.6663 2.00000
18 -20.6466 2.00000
19 -20.6322 2.00000
20 -20.5620 2.00000
21 -20.4232 2.00000
22 -20.0285 2.00000
23 -14.8891 2.00000
24 -11.8942 2.00000
25 -11.8897 2.00000
26 -11.2538 2.00000
27 -11.2396 2.00000
28 -11.0109 2.00000
29 -11.0013 2.00000
30 -10.8868 2.00000
31 -10.8848 2.00000
32 -10.7120 2.00000
33 -10.6926 2.00000
34 -10.5790 2.00000
35 -10.5409 2.00000
36 -10.3615 2.00000
37 -10.3563 2.00000
38 -10.3222 2.00000
39 -10.3147 2.00000
40 -9.7734 2.00000
41 -9.7459 2.00000
42 -9.6432 2.00000
43 -9.6259 2.00000
44 -9.5820 2.00000
45 -9.4615 2.00000
46 -9.4554 2.00000
47 -9.4374 2.00000
48 -9.3471 2.00000
49 -9.2454 2.00000
50 -8.7332 2.00000
51 -8.6930 2.00000
52 -8.5785 2.00000
53 -8.5298 2.00000
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55 -8.4244 2.00000
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66 -6.9291 2.00000
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70 -6.6258 2.00000
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128 -3.7519 2.00000
129 -3.6803 2.00000
130 -3.6164 2.00000
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136 -3.2924 2.00000
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138 -3.1660 2.00000
139 -3.1375 2.00000
140 -3.0929 2.00000
141 -3.0568 2.00000
142 -3.0016 2.00000
143 -2.9530 2.00000
144 -2.9348 2.00000
145 -2.6336 2.00000
146 -2.5534 2.00000
147 -2.3990 2.00000
148 -2.3932 2.00000
149 -2.2840 2.00000
150 -2.2646 2.00000
151 -2.2038 2.00000
152 -2.1913 2.00000
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160 -1.8470 2.00000
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162 -1.7220 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0931 2.00000
4 -23.3609 2.00000
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160 -1.3196 2.02300
161 -1.3059 2.02788
162 -0.9975 1.44010
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30404.90618-36148.74753 29919.39980 28.70408 103.25993 -5.63972
Hartree 34801.15359-29768.70480 33833.20898 -4.82641 93.31558 9.08563
E(xc) -1328.03282 -1329.63731 -1327.40110 0.25215 -0.09420 -0.26776
Local -69463.43858 61649.75244-67974.20528 -23.49576 -200.00781 -11.41310
n-local 889.15241 907.92863 908.29385 -1.22136 0.52038 4.24229
augment -22.50491 -20.68499 -24.15442 -0.04520 -0.11434 0.89606
Kinetic 4565.38831 4546.57773 4502.48781 -0.30758 3.25521 2.58155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8191599 -18.9591827 -17.8137136 -0.9400782 0.1347443 -0.5150527
in kB -6.7180585 -14.4422938 -13.5697245 -0.7161113 0.1026424 -0.3923451
external PRESSURE = -11.5766923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.251E+02 -.123E+03 0.238E+02 0.298E+02 0.129E+03 -.240E+02 -.471E+01 -.626E+01 0.255E+00 0.184E-04 0.335E-03 0.189E-03
0.379E+02 -.848E+02 0.309E+02 -.431E+02 0.858E+02 -.352E+02 0.519E+01 -.992E+00 0.437E+01 -.435E-04 0.148E-03 -.101E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.827E+00 -.470E+01 -.135E-04 -.495E-05 -.400E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.142E-04 -.177E-03 0.322E-05
0.326E+02 -.850E+02 -.320E+02 -.375E+02 0.859E+02 0.365E+02 0.483E+01 -.950E+00 -.442E+01 -.250E-04 0.999E-04 -.948E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.197E-04 -.174E-03 0.189E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.465E+01 -.330E-04 0.344E-05 0.228E-04
-.135E+01 -.575E+02 0.120E+02 0.158E+01 0.512E+02 -.130E+02 -.296E+00 0.655E+01 0.113E+01 -.747E-05 -.555E-03 0.244E-04
0.238E+02 -.593E+03 -.522E+02 -.283E+02 0.607E+03 0.522E+02 0.452E+01 -.135E+02 -.163E+00 -.851E-04 0.669E-03 0.419E-03
-.201E+03 -.824E+03 -.596E+02 0.246E+03 0.839E+03 0.522E+02 -.447E+02 -.152E+02 0.734E+01 -.123E-02 0.137E-02 -.136E-02
0.119E+03 -.862E+03 0.335E+03 -.137E+03 0.880E+03 -.373E+03 0.180E+02 -.175E+02 0.377E+02 0.813E-03 0.126E-02 0.245E-02
0.479E+02 -.805E+03 -.325E+03 -.606E+02 0.820E+03 0.368E+03 0.128E+02 -.151E+02 -.431E+02 -.958E-03 0.106E-02 -.308E-02
0.180E+03 -.765E+03 -.321E+02 -.202E+03 0.776E+03 0.394E+02 0.220E+02 -.110E+02 -.733E+01 0.168E-02 0.226E-02 0.154E-02
0.146E+02 -.824E+03 -.295E+02 -.169E+02 0.869E+03 0.371E+02 0.231E+01 -.452E+02 -.769E+01 -.844E-04 -.251E-02 -.725E-04
-.230E+03 -.691E+03 0.232E+03 0.261E+03 0.693E+03 -.246E+03 -.318E+02 -.253E+01 0.132E+02 -.511E-03 0.261E-02 0.365E-02
-----------------------------------------------------------------------------------------------
-.841E+02 0.703E+02 0.417E+02 0.000E+00 0.796E-12 0.000E+00 0.841E+02 -.703E+02 -.416E+02 -.914E-03 0.218E-01 0.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51022 7.80185 0.67624 0.000619 -0.001388 0.000746
6.51543 9.75999 4.81510 -0.001243 -0.000706 -0.004554
0.76254 7.79307 2.08496 0.001887 0.000929 0.005051
0.76379 9.71697 3.44157 -0.001074 -0.005093 0.009501
6.59523 13.75744 4.76459 -0.042890 -0.097194 -0.008783
0.78833 13.61898 3.30136 0.028314 -0.001822 0.010379
6.48990 11.63091 0.72307 0.011826 -0.018528 -0.002793
6.48262 5.82733 4.79282 -0.000296 0.000767 -0.003303
0.76091 11.61762 2.08138 -0.000686 -0.003538 0.011912
0.73305 5.80701 3.39845 0.002823 0.000033 0.004101
2.67840 16.68859 5.60814 0.084709 -0.326335 0.166730
6.51551 7.80892 6.12409 -0.000755 -0.001307 0.002154
6.50823 9.74612 10.17636 0.008824 -0.005602 -0.006801
0.76509 7.84415 7.52946 0.001039 -0.004662 0.004143
0.77163 9.83555 8.81279 -0.004790 0.003236 0.006707
6.53141 13.61565 10.30481 0.036760 -0.003856 0.019070
0.79816 13.75661 8.89497 -0.015377 -0.397088 0.077845
6.52350 11.76447 6.06821 0.004921 -0.003217 -0.005416
6.48276 5.80859 10.21444 -0.000354 0.004551 -0.001067
0.77663 11.81318 7.47725 0.001904 0.075768 0.038497
0.73667 5.83962 8.83137 0.004030 0.004572 0.000363
2.67938 7.80240 0.67777 0.002085 -0.003693 -0.001550
2.68420 9.74285 4.80427 0.001209 0.028624 0.000396
4.59534 7.80856 2.08480 0.001801 -0.001978 0.005752
4.60395 9.73336 3.44569 0.000388 -0.024114 0.011847
2.67987 13.69255 4.72091 0.085223 0.122932 0.064011
4.65170 13.74147 3.39200 -0.022644 -0.026551 -0.018660
2.71608 11.62533 0.74984 -0.007110 -0.008150 -0.006561
2.64747 5.81741 4.79170 0.002362 0.003369 -0.005480
4.61572 11.69292 2.17223 0.018328 -0.044115 -0.042933
4.56568 5.82128 3.40152 -0.000397 0.003064 0.001002
2.67498 7.79739 6.12138 0.002550 0.006379 -0.002903
2.69371 9.74986 10.18381 -0.008757 0.000198 0.002520
4.59420 7.82058 7.51573 -0.000924 0.003824 0.004291
4.60038 9.80074 8.79942 -0.000977 -0.005315 0.007266
2.71636 13.60490 10.33436 -0.017278 -0.013802 0.010902
4.60748 13.71418 8.87517 -0.016677 0.021295 -0.036755
2.69579 11.73268 6.07440 -0.010115 0.098063 -0.021330
2.65305 5.80880 10.21610 0.000052 0.004827 -0.002523
4.61042 11.77888 7.48457 -0.000555 -0.010517 0.000921
4.56712 5.82690 8.82794 0.002967 0.003472 0.002901
4.54797 16.77890 8.05421 -0.261296 0.144717 -0.080487
2.53313 14.98536 5.69291 0.004725 0.105602 -0.067966
0.86753 14.92965 2.25912 0.001416 0.018943 -0.019739
2.56583 4.51016 5.85477 0.004756 0.003997 0.003384
0.64787 4.49623 2.34001 0.004278 -0.001990 -0.003766
2.78573 14.93159 0.50577 0.030478 0.005783 0.003467
0.83744 15.29436 8.47123 -0.019997 0.596399 -0.396231
2.56606 4.50471 0.44489 0.004417 -0.002163 0.003744
0.65147 4.56036 7.73573 0.003059 -0.001640 -0.004765
6.69520 14.96778 5.85598 0.080262 0.038152 0.054137
4.72806 14.97898 2.26834 0.016171 0.014653 -0.000464
6.39544 4.52383 5.85989 0.004426 -0.004593 0.003221
4.48319 4.51292 2.33977 0.003801 -0.001090 -0.003837
6.60378 14.94815 0.47181 -0.009825 -0.003367 0.011532
4.56568 15.11573 8.05084 0.039295 0.087338 0.043564
6.39767 4.50441 0.44304 0.003852 -0.001313 0.003854
4.48085 4.54081 7.74059 0.004529 -0.003737 -0.004403
0.10138 15.05411 1.61412 -0.012987 0.004427 -0.010433
7.15523 4.44147 6.51261 0.000364 -0.000669 -0.001372
1.40662 4.40660 1.68854 0.000209 -0.002843 0.000461
2.01894 15.04864 1.15983 -0.002087 -0.001583 0.001216
0.82275 15.87117 7.64258 0.166315 -0.151159 0.153100
7.15631 4.41172 1.09449 0.000280 -0.002870 -0.002056
1.41444 4.46193 7.08850 -0.001163 -0.001747 0.001951
7.30357 15.74358 5.79684 -0.014508 0.056234 -0.026566
3.94975 15.08719 1.63337 -0.015498 0.000871 0.022210
3.32438 4.42586 6.50815 0.001133 -0.001807 -0.001959
5.24170 4.42068 1.68821 -0.000176 -0.001165 0.000803
5.85000 15.05351 1.14421 -0.020576 0.025596 0.012137
3.32486 4.41598 1.09655 -0.000277 -0.002229 0.000072
5.24219 4.45115 7.09027 0.000344 -0.004637 0.000482
3.38651 19.04791 7.01352 -0.064285 0.192261 0.186281
3.42573 17.43588 6.97491 0.007221 0.005503 -0.111565
6.05926 17.23969 7.81496 -0.196690 -0.033900 -0.000483
2.02115 17.27695 4.25107 0.120745 0.047487 0.141686
4.14306 17.22743 9.53417 0.128918 -0.090149 0.101665
1.05758 16.79443 6.36871 0.191736 -0.119420 -0.039869
3.34195 20.01884 7.17381 0.023312 -0.057856 -0.090213
4.25693 16.66220 4.93142 -0.378393 -0.233365 -0.180385
-----------------------------------------------------------------------------------
total drift: 0.012682 0.017767 0.069658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9370707727 eV
energy without entropy= -445.8590148616 energy(sigma->0) = -445.91105214
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.705 0.921 0.174 1.799
6 0.713 0.923 0.154 1.789
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.881 0.444 1.920
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 0.719 0.904 0.153 1.776
17 0.709 0.910 0.192 1.811
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.923 0.180 1.809
27 0.714 0.903 0.152 1.769
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.729 0.928 0.057 1.714
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 1.779
37 0.707 0.903 0.175 1.785
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.947 0.478 2.053
43 1.243 2.948 0.006 4.197
44 1.247 2.939 0.009 4.195
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 4.194
48 1.240 2.959 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.201
52 1.246 2.940 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 2.935 0.009 4.193
56 1.238 2.965 0.005 4.208
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 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.138 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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.009 2.074 0.006 3.089
75 1.475 3.746 0.006 5.227
76 1.474 3.749 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.736 0.003 5.210
79 1.471 3.740 0.006 5.218
80 1.477 3.720 0.004 5.201
--------------------------------------------------
tot 61.80 110.31 5.03 177.14
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 809.137
User time (sec): 807.205
System time (sec): 1.932
Elapsed time (sec): 809.213
Maximum memory used (kb): 1580420.
Average memory used (kb): N/A
Minor page faults: 180085
Major page faults: 0
Voluntary context switches: 8405