./iterations/neb0_image09_iter69_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 23:37:45
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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.850 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.517- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 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 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.354 0.541 0.436- 43 1.61 38 2.38 6 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 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 0.601 0.465 0.691- 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 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.342 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.112 0.604 0.779- 63 1.01 17 1.61
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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.618 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
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 0.012 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 0.115 0.625 0.700- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.528- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.754 0.656- 79 0.99
74 0.439 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.80
79 0.437 0.793 0.659- 73 0.99
80 0.555 0.660 0.451- 11 1.70
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)
0.849724580 0.307886410 0.062684500
0.850133000 0.385245190 0.444565210
0.099670630 0.307603800 0.192829480
0.100049450 0.383586180 0.318336470
0.861701440 0.542323080 0.439288040
0.105223820 0.537987270 0.304653540
0.849637260 0.458858320 0.065590230
0.845880470 0.229862250 0.442308010
0.100188720 0.458648650 0.193015770
0.095718300 0.229118190 0.313741950
0.354111940 0.659565760 0.517428750
0.850101000 0.308110390 0.565190880
0.850273930 0.384420340 0.938227040
0.100132670 0.309550790 0.694394030
0.100831200 0.388267310 0.812128520
0.851905820 0.537830280 0.951215890
0.103491750 0.543681620 0.820936310
0.851224060 0.464299440 0.560841890
0.846078830 0.229193910 0.942598900
0.101339490 0.466967400 0.690754450
0.096342050 0.230443750 0.814881510
0.349516970 0.307817830 0.062735120
0.350094290 0.385423130 0.444320190
0.599531650 0.308052540 0.192738200
0.600226800 0.384037000 0.318522440
0.354279780 0.541416060 0.435513750
0.609621670 0.541089270 0.310018650
0.353333870 0.458606900 0.068400590
0.345607770 0.229887460 0.442115130
0.603489470 0.460443520 0.197347150
0.595788970 0.229519450 0.313876280
0.349231980 0.308226310 0.564460590
0.350541220 0.384557560 0.939393090
0.599244310 0.308720590 0.693527500
0.599955620 0.386874120 0.812214620
0.353435140 0.536934020 0.953864320
0.599957440 0.541682950 0.819430290
0.351351860 0.464274810 0.560769120
0.346243800 0.229159110 0.942767410
0.600906360 0.465147900 0.691113800
0.595991490 0.229928610 0.814603130
0.586960000 0.663072690 0.746163220
0.341902480 0.592338530 0.524231090
0.112682400 0.589654950 0.208348340
0.334858950 0.178405050 0.540555200
0.084645360 0.177404600 0.215959190
0.363920190 0.589183900 0.047228790
0.111505000 0.604413590 0.778750940
0.334849510 0.177668770 0.041106590
0.084962040 0.179864750 0.713975590
0.875407100 0.590580560 0.538809240
0.617541300 0.591087930 0.209334270
0.834689100 0.178392770 0.540790270
0.585011530 0.177866320 0.215868100
0.861135760 0.590094990 0.044744410
0.591648250 0.597229460 0.745085120
0.834888970 0.177662110 0.040861460
0.584914560 0.179080070 0.714422190
0.011956300 0.594157070 0.148959580
0.933814390 0.175198340 0.601057450
0.183639350 0.173823160 0.155829620
0.263244820 0.594253380 0.106793070
0.114644720 0.625458060 0.699860930
0.933901260 0.173977940 0.100948300
0.184529330 0.175995400 0.654252270
0.946594450 0.622777050 0.528449620
0.514670070 0.595672150 0.152019080
0.434068450 0.174820510 0.600563660
0.683995630 0.174283680 0.155709980
0.761572180 0.594767720 0.105954860
0.433889250 0.174124230 0.101221580
0.684231910 0.175471470 0.654403720
0.432451290 0.754193730 0.656496460
0.439015060 0.688600820 0.648437440
0.781683470 0.681793430 0.717697580
0.265079430 0.683953890 0.394415110
0.547997570 0.678521060 0.886669460
0.139635150 0.660567670 0.584258540
0.437137310 0.793187690 0.659279320
0.554657880 0.659585360 0.451397000
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)
0.84972458 0.30788641 0.06268450
0.85013300 0.38524519 0.44456521
0.09967063 0.30760380 0.19282948
0.10004945 0.38358618 0.31833647
0.86170144 0.54232308 0.43928804
0.10522382 0.53798727 0.30465354
0.84963726 0.45885832 0.06559023
0.84588047 0.22986225 0.44230801
0.10018872 0.45864865 0.19301577
0.09571830 0.22911819 0.31374195
0.35411194 0.65956576 0.51742875
0.85010100 0.30811039 0.56519088
0.85027393 0.38442034 0.93822704
0.10013267 0.30955079 0.69439403
0.10083120 0.38826731 0.81212852
0.85190582 0.53783028 0.95121589
0.10349175 0.54368162 0.82093631
0.85122406 0.46429944 0.56084189
0.84607883 0.22919391 0.94259890
0.10133949 0.46696740 0.69075445
0.09634205 0.23044375 0.81488151
0.34951697 0.30781783 0.06273512
0.35009429 0.38542313 0.44432019
0.59953165 0.30805254 0.19273820
0.60022680 0.38403700 0.31852244
0.35427978 0.54141606 0.43551375
0.60962167 0.54108927 0.31001865
0.35333387 0.45860690 0.06840059
0.34560777 0.22988746 0.44211513
0.60348947 0.46044352 0.19734715
0.59578897 0.22951945 0.31387628
0.34923198 0.30822631 0.56446059
0.35054122 0.38455756 0.93939309
0.59924431 0.30872059 0.69352750
0.59995562 0.38687412 0.81221462
0.35343514 0.53693402 0.95386432
0.59995744 0.54168295 0.81943029
0.35135186 0.46427481 0.56076912
0.34624380 0.22915911 0.94276741
0.60090636 0.46514790 0.69111380
0.59599149 0.22992861 0.81460313
0.58696000 0.66307269 0.74616322
0.34190248 0.59233853 0.52423109
0.11268240 0.58965495 0.20834834
0.33485895 0.17840505 0.54055520
0.08464536 0.17740460 0.21595919
0.36392019 0.58918390 0.04722879
0.11150500 0.60441359 0.77875094
0.33484951 0.17766877 0.04110659
0.08496204 0.17986475 0.71397559
0.87540710 0.59058056 0.53880924
0.61754130 0.59108793 0.20933427
0.83468910 0.17839277 0.54079027
0.58501153 0.17786632 0.21586810
0.86113576 0.59009499 0.04474441
0.59164825 0.59722946 0.74508512
0.83488897 0.17766211 0.04086146
0.58491456 0.17908007 0.71442219
0.01195630 0.59415707 0.14895958
0.93381439 0.17519834 0.60105745
0.18363935 0.17382316 0.15582962
0.26324482 0.59425338 0.10679307
0.11464472 0.62545806 0.69986093
0.93390126 0.17397794 0.10094830
0.18452933 0.17599540 0.65425227
0.94659445 0.62277705 0.52844962
0.51467007 0.59567215 0.15201908
0.43406845 0.17482051 0.60056366
0.68399563 0.17428368 0.15570998
0.76157218 0.59476772 0.10595486
0.43388925 0.17412423 0.10122158
0.68423191 0.17547147 0.65440372
0.43245129 0.75419373 0.65649646
0.43901506 0.68860082 0.64843744
0.78168347 0.68179343 0.71769758
0.26507943 0.68395389 0.39441511
0.54799757 0.67852106 0.88666946
0.13963515 0.66056767 0.58425854
0.43713731 0.79318769 0.65927932
0.55465788 0.65958536 0.45139700
position of ions in cartesian coordinates (Angst):
6.51152443 7.79759280 0.67932822
6.51465419 9.75679673 4.81786877
0.76378600 7.79043536 2.08974321
0.76668894 9.71478031 3.44989509
6.60330430 13.73498279 4.76067870
0.80634066 13.62517320 3.30160962
6.51085529 11.62113758 0.71081838
6.48206663 5.82153732 4.79340690
0.76775618 11.61582744 2.09176208
0.73349890 5.80269310 3.40010309
2.71359521 16.70429435 5.60750990
6.51440897 7.80326536 6.12512052
6.51573415 9.73590641 10.16781037
0.76732666 7.83974522 7.52532865
0.77267957 9.83333555 8.80124792
6.52823949 13.62119724 10.30857392
0.79306763 13.76938944 8.89670023
6.52301509 11.75894048 6.07798938
6.48358668 5.80461080 10.21518936
0.77657465 11.82650977 7.48588557
0.73827876 5.83626450 8.83108279
2.67838349 7.79585593 0.67987681
2.68280755 9.76130328 4.81521342
4.59427099 7.80180024 2.08875399
4.59959799 9.72619787 3.45191050
2.71488138 13.71201142 4.71977574
4.67159182 13.70373507 3.35975271
2.70763278 11.61477007 0.74127498
2.64842690 5.82217579 4.79131661
4.62460016 11.66128468 2.13870237
4.56559046 5.81285549 3.40155885
2.67619959 7.80620117 6.11720617
2.68623242 9.73938168 10.18044716
4.59206907 7.81871941 7.51593783
4.59751991 9.79805134 8.80218101
2.70840882 13.59849838 10.33727564
4.59753386 13.71877073 8.88037910
2.69244444 11.75831669 6.07720075
2.65330086 5.80372945 10.21701554
4.60480553 11.78042874 7.48977994
4.56714239 5.82321796 8.82806592
4.49793318 16.79311156 8.08636482
2.62003289 15.00168408 5.68122862
0.86349650 14.93371919 2.25792513
2.56605762 4.51832198 5.85813725
0.64864586 4.49298438 2.34040589
2.78875681 14.92178929 0.51183068
0.85447397 15.30749946 8.43952641
2.56598528 4.49967480 0.44548280
0.65107261 4.55529063 7.73753910
6.70833215 14.95716138 5.83921582
4.73228074 14.97001113 2.26860991
6.39630604 4.51801097 5.86068476
4.48300186 4.50467799 2.33941873
6.59896944 14.94486374 0.48490680
4.53385970 15.12555275 8.07468117
6.39783767 4.49950613 0.44282627
4.48225876 4.53541767 7.74237902
0.09162232 15.04774079 1.61431370
7.15591305 4.43710820 6.51381586
1.40724670 4.40228011 1.68876611
2.01727138 15.05017995 1.15734427
0.87853395 15.84047592 7.58457486
7.15657875 4.40620010 1.09400297
1.41406671 4.45729470 7.09030196
7.25384793 15.77257612 5.72694593
3.94396821 15.08611201 1.64747029
3.32630994 4.42753920 6.50846453
5.24152691 4.41394334 1.68746954
5.83600377 15.06320623 1.14826037
3.32493671 4.40990507 1.09696458
5.24333755 4.44402554 7.09194326
3.31391748 19.10086124 7.11462283
3.36421631 17.43964209 7.02728513
5.99011860 17.26723677 7.77787528
2.03133018 17.32195301 4.27437909
4.19936018 17.18436007 9.60906747
1.07003812 16.72966892 6.33176171
3.34982692 20.08843007 7.14478140
4.25039880 16.70479074 4.89190665
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2354
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096309E+04 (-0.1161069E+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 = 24060.46846563
-Hartree energ DENC = -38235.49903712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19976178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00482419
eigenvalues EBANDS = -538.95202359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.30934378 eV
energy without entropy = 2096.30451959 energy(sigma->0) = 2096.30773572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2235844E+04 (-0.2143538E+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 = 24060.46846563
-Hartree energ DENC = -38235.49903712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19976178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02051172
eigenvalues EBANDS = -2774.81218854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.53513364 eV
energy without entropy = -139.55564536 energy(sigma->0) = -139.54197088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3264088E+03 (-0.3228825E+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 = 24060.46846563
-Hartree energ DENC = -38235.49903712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19976178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01463617
eigenvalues EBANDS = -3101.18580140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.94389438 eV
energy without entropy = -465.92925822 energy(sigma->0) = -465.93901566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1327434E+02 (-0.1321751E+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 = 24060.46846563
-Hartree energ DENC = -38235.49903712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19976178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01625056
eigenvalues EBANDS = -3114.45852779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21823517 eV
energy without entropy = -479.20198461 energy(sigma->0) = -479.21281832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4790851E+00 (-0.4788187E+00)
number of electron 325.9999897 magnetization
augmentation part 12.2014025 magnetization
Broyden mixing:
rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01
rms(prec ) = 0.44546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38235.49903712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19976178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01634314
eigenvalues EBANDS = -3114.93752032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69732029 eV
energy without entropy = -479.68097714 energy(sigma->0) = -479.69187257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3265938E+02 (-0.1431215E+02)
number of electron 325.9999906 magnetization
augmentation part 9.4411243 magnetization
Broyden mixing:
rms(total) = 0.27126E+01 rms(broyden)= 0.27107E+01
rms(prec ) = 0.27743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38640.62895533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41795836
PAW double counting = 19901.08839871 -19232.09520630
entropy T*S EENTRO = 0.01828156
eigenvalues EBANDS = -2697.18875665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.03793981 eV
energy without entropy = -447.05622137 energy(sigma->0) = -447.04403366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2154216E+01 (-0.7803575E+01)
number of electron 325.9999924 magnetization
augmentation part 9.0996432 magnetization
Broyden mixing:
rms(total) = 0.13683E+01 rms(broyden)= 0.13665E+01
rms(prec ) = 0.14351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
1.1964 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38696.49752526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42174165
PAW double counting = 26871.00474037 -26202.04038648
entropy T*S EENTRO = -0.01556489
eigenvalues EBANDS = -2647.41550129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.19215606 eV
energy without entropy = -449.17659117 energy(sigma->0) = -449.18696777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.3042844E+01 (-0.8158122E+00)
number of electron 325.9999914 magnetization
augmentation part 9.1264150 magnetization
Broyden mixing:
rms(total) = 0.77538E+00 rms(broyden)= 0.77415E+00
rms(prec ) = 0.81167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
1.5550 1.1110 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38704.51688436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96643461
PAW double counting = 30802.82997889 -30133.44119231
entropy T*S EENTRO = -0.04394901
eigenvalues EBANDS = -2639.29404011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14931244 eV
energy without entropy = -446.10536343 energy(sigma->0) = -446.13466277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4451621E+00 (-0.8835070E+00)
number of electron 325.9999921 magnetization
augmentation part 9.4026201 magnetization
Broyden mixing:
rms(total) = 0.43428E+00 rms(broyden)= 0.43205E+00
rms(prec ) = 0.50562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.1498 0.9638 0.9638 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38726.35398490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99281241
PAW double counting = 33399.22187208 -32729.76819385
entropy T*S EENTRO = -0.01007528
eigenvalues EBANDS = -2620.02724483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59447453 eV
energy without entropy = -446.58439925 energy(sigma->0) = -446.59111610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4279795E+00 (-0.4930757E-01)
number of electron 325.9999911 magnetization
augmentation part 9.1432299 magnetization
Broyden mixing:
rms(total) = 0.53881E+00 rms(broyden)= 0.53613E+00
rms(prec ) = 0.60460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.1738 1.1008 1.1008 0.7713 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.88455035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45168724
PAW double counting = 34911.20184578 -34241.99016041
entropy T*S EENTRO = -0.02625530
eigenvalues EBANDS = -2599.26940186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16649505 eV
energy without entropy = -446.14023975 energy(sigma->0) = -446.15774328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1211681E+00 (-0.5320898E+00)
number of electron 325.9999922 magnetization
augmentation part 9.3112267 magnetization
Broyden mixing:
rms(total) = 0.40450E+00 rms(broyden)= 0.40107E+00
rms(prec ) = 0.46863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.3489 1.3891 0.9428 0.9428 0.6642 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38754.40441462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73428535
PAW double counting = 34870.17379594 -34200.87858876
entropy T*S EENTRO = -0.00295281
eigenvalues EBANDS = -2594.26012812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28766317 eV
energy without entropy = -446.28471036 energy(sigma->0) = -446.28667890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3034268E+00 (-0.7083619E-01)
number of electron 325.9999915 magnetization
augmentation part 9.1754350 magnetization
Broyden mixing:
rms(total) = 0.15882E+00 rms(broyden)= 0.15625E+00
rms(prec ) = 0.17547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.2982 2.2982 0.9853 0.9853 0.9290 0.6189 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38753.87807461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05144762
PAW double counting = 34982.83834654 -34313.48412953
entropy T*S EENTRO = -0.07259881
eigenvalues EBANDS = -2594.78956744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98423640 eV
energy without entropy = -445.91163759 energy(sigma->0) = -445.96003679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9996416E-02 (-0.3713794E-01)
number of electron 325.9999919 magnetization
augmentation part 9.2659103 magnetization
Broyden mixing:
rms(total) = 0.14602E+00 rms(broyden)= 0.14519E+00
rms(prec ) = 0.17299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.3941 2.3941 0.9610 0.9610 0.8953 0.7516 0.5255 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38750.08989657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85732355
PAW double counting = 34713.91058965 -34044.41907488
entropy T*S EENTRO = -0.06667726
eigenvalues EBANDS = -2598.53683715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99423281 eV
energy without entropy = -445.92755556 energy(sigma->0) = -445.97200706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1492233E-01 (-0.3681082E-02)
number of electron 325.9999917 magnetization
augmentation part 9.2425592 magnetization
Broyden mixing:
rms(total) = 0.31630E-01 rms(broyden)= 0.30934E-01
rms(prec ) = 0.37931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.4024 2.4024 1.1459 0.9529 0.9529 0.7307 0.7307 0.4865 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38749.88419942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91470579
PAW double counting = 34671.32516354 -34001.82186289
entropy T*S EENTRO = -0.07862341
eigenvalues EBANDS = -2598.78483392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97931048 eV
energy without entropy = -445.90068707 energy(sigma->0) = -445.95310268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2317109E-02 (-0.1523168E-02)
number of electron 325.9999916 magnetization
augmentation part 9.2230930 magnetization
Broyden mixing:
rms(total) = 0.32161E-01 rms(broyden)= 0.31739E-01
rms(prec ) = 0.36746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.7763 2.4466 1.3658 0.9204 0.9204 0.8669 0.8669 0.6353 0.5455 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38750.61968817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00217661
PAW double counting = 34680.02127070 -34010.53156714
entropy T*S EENTRO = -0.07975828
eigenvalues EBANDS = -2598.12440117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98162759 eV
energy without entropy = -445.90186931 energy(sigma->0) = -445.95504150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2030276E-02 (-0.3402595E-03)
number of electron 325.9999917 magnetization
augmentation part 9.2249067 magnetization
Broyden mixing:
rms(total) = 0.16361E-01 rms(broyden)= 0.16358E-01
rms(prec ) = 0.19663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.7054 2.5379 1.7610 1.0092 1.0092 0.8970 0.8970 0.6883 0.6883 0.5374
0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38750.07536881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01300745
PAW double counting = 34634.92219482 -33965.41210392
entropy T*S EENTRO = -0.08012694
eigenvalues EBANDS = -2598.70160030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98365786 eV
energy without entropy = -445.90353092 energy(sigma->0) = -445.95694888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2333569E-02 (-0.5477456E-03)
number of electron 325.9999917 magnetization
augmentation part 9.2361357 magnetization
Broyden mixing:
rms(total) = 0.28609E-01 rms(broyden)= 0.28444E-01
rms(prec ) = 0.33880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
3.2078 2.2610 2.2610 0.9192 0.9192 0.9896 0.9896 0.9386 0.6932 0.6932
0.3178 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38749.89891183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01519589
PAW double counting = 34620.59111569 -33951.08275169
entropy T*S EENTRO = -0.07887095
eigenvalues EBANDS = -2598.88210838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98599143 eV
energy without entropy = -445.90712048 energy(sigma->0) = -445.95970112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4379451E-02 (-0.1882650E-02)
number of electron 325.9999916 magnetization
augmentation part 9.2113821 magnetization
Broyden mixing:
rms(total) = 0.63238E-01 rms(broyden)= 0.62926E-01
rms(prec ) = 0.72820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
3.2697 2.5906 2.5906 1.3171 0.9030 0.9030 0.9731 0.9731 0.8042 0.3177
0.6217 0.6217 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38749.37756997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03732881
PAW double counting = 34624.57649099 -33955.07082328
entropy T*S EENTRO = -0.07924119
eigenvalues EBANDS = -2599.42689608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99037088 eV
energy without entropy = -445.91112969 energy(sigma->0) = -445.96395715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2272179E-03 (-0.3970802E-03)
number of electron 325.9999917 magnetization
augmentation part 9.2295287 magnetization
Broyden mixing:
rms(total) = 0.52683E-02 rms(broyden)= 0.38815E-02
rms(prec ) = 0.48436E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.4029 2.5913 2.5913 1.4969 0.8968 0.8968 0.9537 0.9537 0.7704 0.7704
0.3177 0.6128 0.6128 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.99489827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01455770
PAW double counting = 34620.23092951 -33950.72018273
entropy T*S EENTRO = -0.07964586
eigenvalues EBANDS = -2599.79124386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99014367 eV
energy without entropy = -445.91049781 energy(sigma->0) = -445.96359505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1182940E-02 (-0.4090267E-04)
number of electron 325.9999917 magnetization
augmentation part 9.2300539 magnetization
Broyden mixing:
rms(total) = 0.34180E-02 rms(broyden)= 0.33834E-02
rms(prec ) = 0.39761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
3.6425 2.5473 2.5473 1.3460 0.9430 0.9430 0.9355 0.9355 0.8750 0.8750
0.3177 0.6118 0.6118 0.5412 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.83861586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01402781
PAW double counting = 34618.87748610 -33949.36716890
entropy T*S EENTRO = -0.07975481
eigenvalues EBANDS = -2599.94764078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99132661 eV
energy without entropy = -445.91157180 energy(sigma->0) = -445.96474167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8303236E-03 (-0.1087458E-03)
number of electron 325.9999917 magnetization
augmentation part 9.2336056 magnetization
Broyden mixing:
rms(total) = 0.17010E-01 rms(broyden)= 0.16951E-01
rms(prec ) = 0.19660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
4.7173 2.6981 2.3057 2.0839 1.0926 1.0926 0.9003 0.9003 0.8277 0.8277
0.3177 0.8453 0.8453 0.6181 0.6181 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.85615486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01765534
PAW double counting = 34619.49864840 -33949.99059030
entropy T*S EENTRO = -0.07934468
eigenvalues EBANDS = -2599.93271068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99215693 eV
energy without entropy = -445.91281225 energy(sigma->0) = -445.96570870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6594131E-03 (-0.6788590E-04)
number of electron 325.9999917 magnetization
augmentation part 9.2302582 magnetization
Broyden mixing:
rms(total) = 0.35380E-02 rms(broyden)= 0.34480E-02
rms(prec ) = 0.38917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
5.8678 2.7649 2.3824 2.3824 1.4529 0.9667 0.9667 0.9217 0.9217 0.8699
0.8699 0.3177 0.7117 0.7117 0.6169 0.6169 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.62263019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01627073
PAW double counting = 34624.48799844 -33954.97987700
entropy T*S EENTRO = -0.07977731
eigenvalues EBANDS = -2600.16514085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99281634 eV
energy without entropy = -445.91303903 energy(sigma->0) = -445.96622391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3105565E-03 (-0.6633116E-05)
number of electron 325.9999917 magnetization
augmentation part 9.2301262 magnetization
Broyden mixing:
rms(total) = 0.28558E-02 rms(broyden)= 0.28510E-02
rms(prec ) = 0.32521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
6.1078 2.7344 2.4510 2.4510 1.0896 1.0896 1.2749 0.8995 0.8995 0.9061
0.9061 0.9720 0.3177 0.7205 0.7205 0.6059 0.6059 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.55054178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01527451
PAW double counting = 34625.70054691 -33956.19302316
entropy T*S EENTRO = -0.07975185
eigenvalues EBANDS = -2600.23597137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99312690 eV
energy without entropy = -445.91337505 energy(sigma->0) = -445.96654295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1855333E-03 (-0.2513117E-04)
number of electron 325.9999917 magnetization
augmentation part 9.2271829 magnetization
Broyden mixing:
rms(total) = 0.90958E-02 rms(broyden)= 0.90508E-02
rms(prec ) = 0.10532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
6.8175 2.9466 2.4741 2.4741 1.1235 1.1235 1.2949 0.9400 0.9400 0.9815
0.9815 0.8217 0.8217 0.3177 0.7334 0.7334 0.6293 0.6293 0.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.51047938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01675341
PAW double counting = 34626.88442159 -33957.37701670
entropy T*S EENTRO = -0.07993244
eigenvalues EBANDS = -2600.27739875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99331243 eV
energy without entropy = -445.91337999 energy(sigma->0) = -445.96666829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4861521E-04 (-0.1519174E-04)
number of electron 325.9999917 magnetization
augmentation part 9.2297030 magnetization
Broyden mixing:
rms(total) = 0.93633E-03 rms(broyden)= 0.75354E-03
rms(prec ) = 0.85910E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
6.9687 2.9190 2.5340 2.5340 1.3961 1.3961 1.1278 1.1278 0.8980 0.8980
0.8586 0.8586 0.3177 0.8880 0.8231 0.8231 0.6806 0.6353 0.6353 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.51123854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01538673
PAW double counting = 34626.46775977 -33956.96002612
entropy T*S EENTRO = -0.07977902
eigenvalues EBANDS = -2600.27580371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99336105 eV
energy without entropy = -445.91358203 energy(sigma->0) = -445.96676804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6901776E-04 (-0.1039580E-05)
number of electron 325.9999917 magnetization
augmentation part 9.2296750 magnetization
Broyden mixing:
rms(total) = 0.10472E-02 rms(broyden)= 0.10386E-02
rms(prec ) = 0.11842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
7.1991 3.3953 2.4823 2.1464 2.1464 1.6709 1.1539 1.1539 0.9430 0.9430
1.0022 1.0022 0.8440 0.8440 0.3177 0.7678 0.7678 0.6319 0.6319 0.6555
0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.51955429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01659843
PAW double counting = 34626.45903494 -33956.95174015
entropy T*S EENTRO = -0.07977186
eigenvalues EBANDS = -2600.26833698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99343007 eV
energy without entropy = -445.91365821 energy(sigma->0) = -445.96683945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4490188E-04 (-0.6882271E-06)
number of electron 325.9999917 magnetization
augmentation part 9.2292509 magnetization
Broyden mixing:
rms(total) = 0.53939E-03 rms(broyden)= 0.53296E-03
rms(prec ) = 0.62351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
7.4401 3.7151 2.5508 2.5508 2.4092 1.4349 1.1641 1.1641 1.0347 1.0347
0.9194 0.9194 0.3177 0.8356 0.8356 0.8588 0.8074 0.8074 0.6886 0.6318
0.6318 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.50058322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01627051
PAW double counting = 34626.60612870 -33957.09908004
entropy T*S EENTRO = -0.07978889
eigenvalues EBANDS = -2600.28676187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99347497 eV
energy without entropy = -445.91368607 energy(sigma->0) = -445.96687867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2220209E-04 (-0.2709990E-06)
number of electron 325.9999917 magnetization
augmentation part 9.2292511 magnetization
Broyden mixing:
rms(total) = 0.67372E-03 rms(broyden)= 0.67322E-03
rms(prec ) = 0.77364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.4981 3.9530 2.6250 2.3901 2.3901 1.1159 1.1159 1.3549 1.1023 1.1023
0.9368 0.9368 0.3177 0.8119 0.8119 0.8888 0.8888 0.8267 0.6999 0.6999
0.5065 0.6297 0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.48439499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01574542
PAW double counting = 34625.86464098 -33956.35743419
entropy T*S EENTRO = -0.07979805
eigenvalues EBANDS = -2600.30259618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99349717 eV
energy without entropy = -445.91369912 energy(sigma->0) = -445.96689782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4285655E-05 (-0.5970121E-07)
number of electron 325.9999917 magnetization
augmentation part 9.2292511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24060.46846563
-Hartree energ DENC = -38748.48129806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01574634
PAW double counting = 34625.88993168 -33956.38266381
entropy T*S EENTRO = -0.07979532
eigenvalues EBANDS = -2600.30576212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99350146 eV
energy without entropy = -445.91370614 energy(sigma->0) = -445.96690302
--------------------------------------------------------------------------------------------------------
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 -89.9510 2 -89.9557 3 -89.9443 4 -89.9387 5 -90.0938
6 -90.1261 7 -89.8320 8 -90.2928 9 -89.8258 10 -90.2835
11 -89.7448 12 -89.9127 13 -89.9512 14 -89.9401 15 -90.0299
16 -90.2563 17 -90.1877 18 -89.9366 19 -90.2785 20 -89.9889
21 -90.2937 22 -89.9475 23 -89.9619 24 -89.9493 25 -89.9278
26 -90.0242 27 -90.1820 28 -89.8216 29 -90.2930 30 -89.8481
31 -90.2876 32 -89.9149 33 -89.9577 34 -89.9261 35 -90.0017
36 -90.2186 37 -90.3195 38 -89.9290 39 -90.2761 40 -89.9923
41 -90.2907 42 -89.9958 43 -76.0913 44 -76.8756 45 -77.0635
46 -77.0638 47 -76.8248 48 -76.2277 49 -77.0647 50 -77.0711
51 -76.3899 52 -76.8654 53 -77.0554 54 -77.0645 55 -76.8532
56 -76.5401 57 -77.0676 58 -77.0599 59 -40.0397 60 -40.3706
61 -40.3979 62 -39.9545 63 -39.2210 64 -40.3989 65 -40.3723
66 -39.9050 67 -40.0304 68 -40.3831 69 -40.3962 70 -39.9168
71 -40.3969 72 -40.3668 73 -37.3725 74 -67.8161 75 -80.1927
76 -79.4403 77 -80.2332 78 -79.5780 79 -77.7352 80 -79.0927
E-fermi : -0.9695 XC(G=0): -5.5316 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1345 2.00000
3 -23.9902 2.00000
4 -23.2757 2.00000
5 -22.8840 2.00000
6 -21.9330 2.00000
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24 -12.4554 2.00000
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29 -10.9578 2.00000
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34 -10.3773 2.00000
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130 -3.5797 2.00000
131 -3.5384 2.00000
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133 -3.3518 2.00000
134 -3.2981 2.00000
135 -3.2486 2.00000
136 -3.2163 2.00000
137 -2.9077 2.00000
138 -2.6978 2.00000
139 -2.6858 2.00000
140 -2.6273 2.00000
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142 -2.4404 2.00000
143 -2.4288 2.00000
144 -2.3948 2.00000
145 -2.3885 2.00000
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148 -2.3059 2.00000
149 -2.2766 2.00000
150 -2.1668 2.00000
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153 -2.0445 2.00000
154 -1.9527 2.00000
155 -1.9187 2.00000
156 -1.9167 2.00000
157 -1.8627 2.00000
158 -1.7358 2.00000
159 -1.6572 2.00001
160 -1.5341 2.00049
161 -1.0935 1.85755
162 -1.0119 1.35008
163 -0.9946 1.21099
164 -0.6691 -0.05515
165 0.2148 -0.00000
166 0.5409 -0.00000
167 0.5455 -0.00000
168 0.6068 -0.00000
169 0.6075 -0.00000
170 0.6149 -0.00000
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174 0.8878 -0.00000
175 0.9797 -0.00000
176 1.0816 -0.00000
177 1.1353 -0.00000
178 1.2699 -0.00000
179 1.5230 -0.00000
180 1.5278 -0.00000
181 1.6200 -0.00000
182 1.6358 -0.00000
183 1.9668 -0.00000
184 1.9809 -0.00000
185 2.0371 -0.00000
186 2.1207 -0.00000
187 2.1764 -0.00000
188 2.2204 -0.00000
189 2.3075 -0.00000
190 2.3390 -0.00000
191 2.3677 -0.00000
192 2.3867 -0.00000
193 2.4395 -0.00000
194 2.4803 -0.00000
195 2.5300 -0.00000
196 2.7000 -0.00000
197 2.7121 -0.00000
198 2.7527 -0.00000
199 2.9040 -0.00000
200 2.9824 -0.00000
201 3.0704 -0.00000
202 3.0895 -0.00000
203 3.0963 -0.00000
204 3.1335 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6398 2.00000
2 -24.1336 2.00000
3 -23.9898 2.00000
4 -23.2766 2.00000
5 -22.8823 2.00000
6 -21.9320 2.00000
7 -21.6465 2.00000
8 -21.6431 2.00000
9 -21.6128 2.00000
10 -21.6103 2.00000
11 -21.5389 2.00000
12 -21.5159 2.00000
13 -20.9549 2.00000
14 -20.9528 2.00000
15 -20.9160 2.00000
16 -20.9125 2.00000
17 -20.6834 2.00000
18 -20.6763 2.00000
19 -20.6345 2.00000
20 -20.5279 2.00000
21 -20.3304 2.00000
22 -20.0866 2.00000
23 -14.8111 2.00000
24 -11.9237 2.00000
25 -11.9231 2.00000
26 -11.2800 2.00000
27 -11.2678 2.00000
28 -11.0373 2.00000
29 -11.0320 2.00000
30 -10.9181 2.00000
31 -10.9177 2.00000
32 -10.7284 2.00000
33 -10.7107 2.00000
34 -10.5988 2.00000
35 -10.5662 2.00000
36 -10.3903 2.00000
37 -10.3829 2.00000
38 -10.3489 2.00000
39 -10.3392 2.00000
40 -9.7935 2.00000
41 -9.7695 2.00000
42 -9.6552 2.00000
43 -9.6465 2.00000
44 -9.5984 2.00000
45 -9.4897 2.00000
46 -9.4839 2.00000
47 -9.4342 2.00000
48 -9.3710 2.00000
49 -9.2679 2.00000
50 -8.7591 2.00000
51 -8.7199 2.00000
52 -8.5885 2.00000
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55 -8.4517 2.00000
56 -8.2770 2.00000
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96 -5.0656 2.00000
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100 -4.9605 2.00000
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141 -3.0684 2.00000
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143 -2.9684 2.00000
144 -2.8806 2.00000
145 -2.6461 2.00000
146 -2.5534 2.00000
147 -2.4278 2.00000
148 -2.4242 2.00000
149 -2.3135 2.00000
150 -2.2993 2.00000
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152 -2.2243 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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160 -1.3495 2.02179
161 -1.3337 2.02726
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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 30237.73996-36022.56913 29845.23176 64.22354 40.12065 2.08526
Hartree 34647.81641-29646.10855 33746.82811 16.65335 57.80357 14.73751
E(xc) -1328.11566 -1329.73852 -1327.46516 0.30011 -0.20632 -0.25604
Local -69143.82568 61402.51996-67814.12519 -78.25161 -106.76222 -24.56438
n-local 888.45985 908.44115 908.47544 -1.14297 0.37553 4.22543
augment -22.29668 -20.92358 -24.09366 -0.31398 0.49335 0.82176
Kinetic 4567.85570 4544.43160 4503.03566 -2.44871 8.32456 2.16712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8094385 -19.3904325 -17.5563952 -0.9802766 0.1491193 -0.7833462
in kB -5.9488959 -14.7708014 -13.3737104 -0.7467327 0.1135927 -0.5967196
external PRESSURE = -11.3644692 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.916E+00 0.463E+01 0.489E-04 -.210E-03 -.232E-04
-.207E+02 -.129E+03 0.279E+02 0.249E+02 0.135E+03 -.285E+02 -.425E+01 -.659E+01 0.657E+00 0.505E-04 0.103E-02 0.364E-03
0.390E+02 -.852E+02 0.296E+02 -.442E+02 0.862E+02 -.338E+02 0.527E+01 -.105E+01 0.427E+01 0.168E-04 0.688E-03 0.240E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.873E+00 -.468E+01 0.234E-04 -.215E-03 -.147E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 0.440E-04 -.386E-03 -.532E-04
0.321E+02 -.862E+02 -.305E+02 -.369E+02 0.872E+02 0.348E+02 0.481E+01 -.103E+01 -.428E+01 -.771E-04 0.646E-03 -.149E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.554E-04 -.387E-03 0.654E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.872E+00 0.465E+01 0.397E-04 -.210E-03 -.257E-04
0.756E+01 -.532E+02 -.279E+01 -.784E+01 0.470E+02 0.257E+01 0.277E+00 0.666E+01 0.202E+00 0.896E-04 -.196E-02 -.975E-04
0.319E+02 -.597E+03 -.615E+02 -.379E+02 0.611E+03 0.620E+02 0.592E+01 -.137E+02 -.613E+00 0.156E-03 0.551E-03 0.111E-02
-.210E+03 -.824E+03 -.465E+02 0.254E+03 0.839E+03 0.370E+02 -.442E+02 -.155E+02 0.955E+01 -.554E-02 0.368E-02 -.363E-02
0.124E+03 -.869E+03 0.334E+03 -.143E+03 0.887E+03 -.371E+03 0.184E+02 -.183E+02 0.367E+02 0.277E-02 0.278E-02 0.615E-02
0.376E+02 -.803E+03 -.321E+03 -.469E+02 0.816E+03 0.365E+03 0.923E+01 -.131E+02 -.444E+02 -.256E-02 0.352E-02 -.814E-02
0.189E+03 -.747E+03 -.287E+02 -.211E+03 0.757E+03 0.346E+02 0.217E+02 -.977E+01 -.578E+01 0.632E-02 0.667E-02 0.394E-02
0.875E+01 -.806E+03 -.211E+02 -.719E+01 0.852E+03 0.224E+02 -.159E+01 -.461E+02 -.124E+01 0.495E-04 -.739E-02 -.261E-03
-.236E+03 -.702E+03 0.230E+03 0.269E+03 0.705E+03 -.245E+03 -.326E+02 -.289E+01 0.152E+02 -.227E-02 0.704E-02 0.979E-02
-----------------------------------------------------------------------------------------------
-.748E+02 0.726E+02 0.351E+02 0.114E-12 -.102E-11 -.853E-13 0.749E+02 -.726E+02 -.350E+02 -.719E-03 0.805E-01 0.846E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51152 7.79759 0.67933 0.001150 0.009263 0.001194
6.51465 9.75680 4.81787 0.000019 0.001784 -0.000249
0.76379 7.79044 2.08974 -0.003743 0.008089 -0.000442
0.76669 9.71478 3.44990 -0.018190 -0.004514 -0.008954
6.60330 13.73498 4.76068 -0.037040 0.010506 -0.001236
0.80634 13.62517 3.30161 0.048186 -0.006736 0.015142
6.51086 11.62114 0.71082 -0.005350 0.005852 -0.007247
6.48207 5.82154 4.79341 0.000799 -0.002706 -0.003616
0.76776 11.61583 2.09176 -0.000462 -0.009009 -0.018473
0.73350 5.80269 3.40010 -0.001899 0.005522 -0.001486
2.71360 16.70429 5.60751 -0.012284 -0.063914 0.016928
6.51441 7.80327 6.12512 -0.002249 0.002283 -0.005557
6.51573 9.73591 10.16781 -0.006876 0.005500 0.000650
0.76733 7.83975 7.52533 -0.007705 -0.007838 -0.002245
0.77268 9.83334 8.80125 0.003737 -0.008504 0.013085
6.52824 13.62120 10.30857 0.019977 0.012073 -0.018710
0.79307 13.76939 8.89670 0.008219 -0.023390 -0.025200
6.52302 11.75894 6.07799 0.004116 -0.017578 0.001616
6.48359 5.80461 10.21519 -0.000090 0.008163 0.001646
0.77657 11.82651 7.48589 -0.002385 0.011499 0.016494
0.73828 5.83626 8.83108 -0.003096 0.000218 0.003598
2.67838 7.79586 0.67988 0.006065 0.005097 0.003611
2.68281 9.76130 4.81521 0.007105 -0.003399 -0.021231
4.59427 7.80180 2.08875 0.008987 0.006119 -0.004476
4.59960 9.72620 3.45191 0.023036 -0.001520 -0.018261
2.71488 13.71201 4.71978 0.031851 -0.095622 -0.061494
4.67159 13.70374 3.35975 -0.049964 0.016481 0.030745
2.70763 11.61477 0.74127 0.017645 -0.019070 0.007907
2.64843 5.82218 4.79132 0.003575 -0.012772 -0.007275
4.62460 11.66128 2.13870 -0.005141 0.012795 0.020585
4.56559 5.81286 3.40156 0.005263 0.010084 -0.004866
2.67620 7.80620 6.11721 0.005475 -0.025286 0.013492
2.68623 9.73938 10.18045 0.010183 0.004296 -0.006010
4.59207 7.81872 7.51594 0.011047 0.001268 0.006725
4.59752 9.79805 8.80218 0.009573 -0.010175 0.008354
2.70841 13.59850 10.33728 -0.006344 0.007994 0.007675
4.59753 13.71877 8.88038 0.005220 0.001359 -0.010255
2.69244 11.75832 6.07720 0.002049 0.021474 -0.013145
2.65330 5.80373 10.21702 0.002876 -0.001673 -0.002995
4.60481 11.78043 7.48978 0.019369 0.010888 0.005056
4.56714 5.82322 8.82807 0.004483 0.003308 0.001294
4.49793 16.79311 8.08636 -0.027172 -0.016275 0.008753
2.62003 15.00168 5.68123 -0.066439 0.002235 0.020044
0.86350 14.93372 2.25793 -0.015038 0.004413 -0.003928
2.56606 4.51832 5.85814 0.001313 -0.001047 0.007121
0.64865 4.49298 2.34041 0.005663 0.002631 0.000555
2.78876 14.92179 0.51183 -0.005531 0.013417 0.019952
0.85447 15.30750 8.43953 -0.021184 0.005643 -0.017282
2.56599 4.49967 0.44548 0.003174 -0.004216 0.002649
0.65107 4.55529 7.73754 0.004459 0.004829 -0.003285
6.70833 14.95716 5.83922 -0.010185 -0.027750 0.007151
4.73228 14.97001 2.26861 -0.006471 0.008343 -0.003040
6.39631 4.51801 5.86068 0.003172 0.000049 0.002617
4.48300 4.50468 2.33942 0.003991 0.005122 0.000988
6.59897 14.94486 0.48491 -0.002250 0.013727 0.005557
4.53386 15.12555 8.07468 0.054262 0.057075 -0.027342
6.39784 4.49951 0.44283 0.006147 0.001694 -0.001060
4.48226 4.53542 7.74238 0.003672 0.004363 -0.002040
0.09162 15.04774 1.61431 0.004535 0.012142 -0.008948
7.15591 4.43711 6.51382 -0.000382 -0.002920 -0.001366
1.40725 4.40228 1.68877 -0.000458 0.000109 0.003191
2.01727 15.05018 1.15734 -0.004535 0.002510 0.003120
0.87853 15.84048 7.58457 0.079479 0.030298 -0.055264
7.15658 4.40620 1.09400 -0.001917 -0.001484 -0.002216
1.41407 4.45729 7.09030 -0.000529 0.004077 0.001019
7.25385 15.77258 5.72695 0.013042 0.017785 0.045880
3.94397 15.08611 1.64747 0.013859 -0.006549 -0.012009
3.32631 4.42754 6.50846 0.000378 0.006574 0.000938
5.24153 4.41394 1.68747 -0.002659 -0.002692 0.004162
5.83600 15.06321 1.14826 0.019922 -0.007767 -0.000581
3.32494 4.40991 1.09696 -0.001437 -0.002881 -0.000902
5.24334 4.44403 7.09194 -0.000219 -0.000941 0.004482
3.31392 19.10086 7.11462 0.001226 0.440979 -0.022337
3.36422 17.43964 7.02729 -0.017429 0.163664 -0.070301
5.99012 17.26724 7.77788 -0.040838 -0.016606 0.017051
2.03133 17.32195 4.27438 0.058931 0.047473 0.065830
4.19936 17.18436 9.60907 -0.003292 0.018338 -0.018988
1.07004 16.72967 6.33176 0.033087 -0.053815 0.070398
3.34983 20.08843 7.14478 -0.030609 -0.450191 0.017279
4.25040 16.70479 4.89191 -0.148925 -0.140567 0.009777
-----------------------------------------------------------------------------------
total drift: 0.039722 -0.010633 0.055948
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9935014552 eV
energy without entropy= -445.9137061354 energy(sigma->0) = -445.96690302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.798
6 0.714 0.918 0.153 1.786
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 0.706 0.916 0.149 1.771
11 0.597 0.888 0.452 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.921 0.057 1.704
15 0.723 0.917 0.060 1.701
16 0.719 0.903 0.153 1.775
17 0.708 0.907 0.186 1.802
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
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 0.923 0.057 1.704
25 0.723 0.933 0.062 1.719
26 0.706 0.925 0.186 1.817
27 0.715 0.902 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.931 0.062 1.715
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.155 1.780
37 0.707 0.904 0.177 1.788
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.950 0.480 2.060
43 1.244 2.954 0.006 4.204
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
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 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 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 2.932 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 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
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 0.129 0.007 0.000 0.136
74 1.007 2.078 0.006 3.092
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.213
79 1.471 3.737 0.006 5.215
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 786.504
User time (sec): 784.709
System time (sec): 1.796
Elapsed time (sec): 786.538
Maximum memory used (kb): 1587440.
Average memory used (kb): N/A
Minor page faults: 176737
Major page faults: 0
Voluntary context switches: 8108