iterations/neb0_image08_iter39_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 16:58:54
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 0.849 0.308 0.063- 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 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
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 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.662 0.518- 76 1.62 43 1.70 78 1.71 80 1.73 74 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.822- 48 1.62 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 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 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39
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 2.37 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 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.70
43 0.359 0.596 0.516- 26 1.62 11 1.70
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.117 0.604 0.780- 63 0.99 17 1.62
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 0.868 0.592 0.536- 66 0.98 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 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 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.745- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.622 0.527- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.751 0.654- 79 0.99
74 0.440 0.688 0.652- 42 1.70 11 1.74
75 0.789 0.679 0.720- 42 1.60
76 0.274 0.680 0.384- 11 1.62
77 0.549 0.680 0.884- 42 1.59
78 0.141 0.665 0.577- 11 1.71
79 0.436 0.790 0.660- 73 0.99
80 0.558 0.676 0.469- 11 1.73
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)
0.849323120 0.307746480 0.062709700
0.849913210 0.385211750 0.444385760
0.099226150 0.307484000 0.192625690
0.099227840 0.383501280 0.317695730
0.858428870 0.542156970 0.438517660
0.104715520 0.538033500 0.306568290
0.848525500 0.458804060 0.066259880
0.845614960 0.229798070 0.442172680
0.099764540 0.458686050 0.192902010
0.095388990 0.229057500 0.313734060
0.348015080 0.662427140 0.517915570
0.849771860 0.308048530 0.564989510
0.849569200 0.384366650 0.939013710
0.099535470 0.309196950 0.694373450
0.100268090 0.387697500 0.813037420
0.851510310 0.537210430 0.950678720
0.101928770 0.542467650 0.822237380
0.850887140 0.464206280 0.560662550
0.845624720 0.229072060 0.942585980
0.100549940 0.466341250 0.691253860
0.095757410 0.230186640 0.814937900
0.349285300 0.307773140 0.062798510
0.349673290 0.385382950 0.443710290
0.599358600 0.307916660 0.192566220
0.600304330 0.383813610 0.318269820
0.354895470 0.541981630 0.434520620
0.606871230 0.540251270 0.310157150
0.352782980 0.458773020 0.068217970
0.345354930 0.229564690 0.441967330
0.602149320 0.460132950 0.197241680
0.595563940 0.229484460 0.313882240
0.348974260 0.307972230 0.564678120
0.350638260 0.384591300 0.939694210
0.599249740 0.308510990 0.693561940
0.599979520 0.386544740 0.812400890
0.351852610 0.536928510 0.952596850
0.600096740 0.540834550 0.820923800
0.350990640 0.464867610 0.560872530
0.345783620 0.229068230 0.942714940
0.600998260 0.464709990 0.691383210
0.595620790 0.229802730 0.814687730
0.592745370 0.661317900 0.746336230
0.359371010 0.595545240 0.516000080
0.112586930 0.589428500 0.209141070
0.334615370 0.178107440 0.540539490
0.084294570 0.177334070 0.215950660
0.363968680 0.589128380 0.046645060
0.117042810 0.603795320 0.779578640
0.334511160 0.177564290 0.041066950
0.084647170 0.179601280 0.714012130
0.868037390 0.591825640 0.536061700
0.615245890 0.591204990 0.211592410
0.834371400 0.178420250 0.540911550
0.584728090 0.177828310 0.215907580
0.861391780 0.589806760 0.043957750
0.597400380 0.596218710 0.744999150
0.834583310 0.177566800 0.040908140
0.584477830 0.178972810 0.714425880
0.012457930 0.594011300 0.149577700
0.933543970 0.175188290 0.601165190
0.183297810 0.173790610 0.155809270
0.263489820 0.593967680 0.106307110
0.091526350 0.625015000 0.705098850
0.933560730 0.173949230 0.101063200
0.184204260 0.175816750 0.654235820
0.947991600 0.621990130 0.527461950
0.514450120 0.594932150 0.151973500
0.433688710 0.174690290 0.600779800
0.683678640 0.174222700 0.155740240
0.762648790 0.594403400 0.105169560
0.433525300 0.174071480 0.101221920
0.683826090 0.175470490 0.654379800
0.439025760 0.751438080 0.654238810
0.439927410 0.688061050 0.652077850
0.788692890 0.679356590 0.719586550
0.274327650 0.679741650 0.383996400
0.548973110 0.679528630 0.883734670
0.141096240 0.664670280 0.577397860
0.435654190 0.790303110 0.659674350
0.558465690 0.675542710 0.469422920
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)
0.84932312 0.30774648 0.06270970
0.84991321 0.38521175 0.44438576
0.09922615 0.30748400 0.19262569
0.09922784 0.38350128 0.31769573
0.85842887 0.54215697 0.43851766
0.10471552 0.53803350 0.30656829
0.84852550 0.45880406 0.06625988
0.84561496 0.22979807 0.44217268
0.09976454 0.45868605 0.19290201
0.09538899 0.22905750 0.31373406
0.34801508 0.66242714 0.51791557
0.84977186 0.30804853 0.56498951
0.84956920 0.38436665 0.93901371
0.09953547 0.30919695 0.69437345
0.10026809 0.38769750 0.81303742
0.85151031 0.53721043 0.95067872
0.10192877 0.54246765 0.82223738
0.85088714 0.46420628 0.56066255
0.84562472 0.22907206 0.94258598
0.10054994 0.46634125 0.69125386
0.09575741 0.23018664 0.81493790
0.34928530 0.30777314 0.06279851
0.34967329 0.38538295 0.44371029
0.59935860 0.30791666 0.19256622
0.60030433 0.38381361 0.31826982
0.35489547 0.54198163 0.43452062
0.60687123 0.54025127 0.31015715
0.35278298 0.45877302 0.06821797
0.34535493 0.22956469 0.44196733
0.60214932 0.46013295 0.19724168
0.59556394 0.22948446 0.31388224
0.34897426 0.30797223 0.56467812
0.35063826 0.38459130 0.93969421
0.59924974 0.30851099 0.69356194
0.59997952 0.38654474 0.81240089
0.35185261 0.53692851 0.95259685
0.60009674 0.54083455 0.82092380
0.35099064 0.46486761 0.56087253
0.34578362 0.22906823 0.94271494
0.60099826 0.46470999 0.69138321
0.59562079 0.22980273 0.81468773
0.59274537 0.66131790 0.74633623
0.35937101 0.59554524 0.51600008
0.11258693 0.58942850 0.20914107
0.33461537 0.17810744 0.54053949
0.08429457 0.17733407 0.21595066
0.36396868 0.58912838 0.04664506
0.11704281 0.60379532 0.77957864
0.33451116 0.17756429 0.04106695
0.08464717 0.17960128 0.71401213
0.86803739 0.59182564 0.53606170
0.61524589 0.59120499 0.21159241
0.83437140 0.17842025 0.54091155
0.58472809 0.17782831 0.21590758
0.86139178 0.58980676 0.04395775
0.59740038 0.59621871 0.74499915
0.83458331 0.17756680 0.04090814
0.58447783 0.17897281 0.71442588
0.01245793 0.59401130 0.14957770
0.93354397 0.17518829 0.60116519
0.18329781 0.17379061 0.15580927
0.26348982 0.59396768 0.10630711
0.09152635 0.62501500 0.70509885
0.93356073 0.17394923 0.10106320
0.18420426 0.17581675 0.65423582
0.94799160 0.62199013 0.52746195
0.51445012 0.59493215 0.15197350
0.43368871 0.17469029 0.60077980
0.68367864 0.17422270 0.15574024
0.76264879 0.59440340 0.10516956
0.43352530 0.17407148 0.10122192
0.68382609 0.17547049 0.65437980
0.43902576 0.75143808 0.65423881
0.43992741 0.68806105 0.65207785
0.78869289 0.67935659 0.71958655
0.27432765 0.67974165 0.38399640
0.54897311 0.67952863 0.88373467
0.14109624 0.66467028 0.57739786
0.43565419 0.79030311 0.65967435
0.55846569 0.67554271 0.46942292
position of ions in cartesian coordinates (Angst):
6.50844800 7.79404890 0.67960132
6.51296992 9.75594982 4.81592402
0.76037991 7.78740128 2.08753469
0.76039286 9.71263012 3.44295123
6.57822627 13.73077585 4.75232990
0.80244550 13.62634403 3.32236027
6.50233576 11.61976338 0.71807555
6.48003200 5.81991188 4.79194030
0.76450565 11.61677464 2.09052924
0.73097537 5.80115606 3.40001758
2.66687436 16.77676223 5.61278569
6.51188674 7.80169868 6.12293822
6.51033374 9.73454665 10.17633572
0.76275026 7.83078380 7.52510561
0.76836440 9.81890442 8.81109791
6.52520866 13.60549879 10.30275247
0.78109036 13.73864420 8.91080027
6.52043324 11.75658109 6.07604583
6.48010679 5.80152481 10.21504934
0.77052425 11.81065177 7.49129781
0.73379861 5.82975288 8.83169391
2.67660818 7.79472410 0.68056378
2.67958139 9.76028567 4.80860378
4.59294489 7.79835891 2.08689019
4.60019211 9.72054025 3.44917279
2.71959948 13.72633516 4.70901293
4.65051492 13.68251171 3.36125368
2.70341125 11.61897726 0.73929588
2.64648936 5.81400125 4.78971487
4.61433045 11.65341912 2.13755937
4.56386603 5.81196933 3.40162344
2.67422465 7.79976629 6.11956360
2.68697605 9.74023618 10.18371047
4.59211068 7.81341103 7.51631107
4.59770306 9.78970939 8.80419967
2.69628174 13.59835883 10.32353974
4.59860133 13.69728398 8.89656466
2.68967637 11.77333006 6.07832143
2.64977446 5.80142781 10.21644691
4.60550977 11.76933815 7.49269961
4.56430168 5.82002990 8.82898275
4.54226704 16.74866940 8.08823977
2.75389599 15.08289786 5.59202703
0.86276490 14.92798408 2.26651615
2.56419104 4.51078465 5.85796699
0.64595772 4.49119812 2.34031345
2.78912839 14.92038318 0.50550464
0.89691076 15.29184103 8.44849641
2.56339247 4.49702872 0.44505321
0.64865973 4.54861794 7.73793510
6.65185732 14.98869452 5.80944002
4.71469078 14.97297582 2.29308196
6.39387148 4.51870694 5.86199910
4.48082983 4.50371534 2.33984658
6.60093135 14.93756397 0.47638157
4.57793885 15.09995429 8.07374949
6.39549536 4.49709229 0.44333215
4.47891206 4.53270118 7.74241901
0.09546636 15.04404899 1.62101243
7.15384080 4.43685367 6.51498347
1.40462945 4.40145575 1.68854557
2.01914884 15.04294426 1.15207779
0.70137557 15.82925489 7.64133956
7.15396923 4.40547299 1.09524817
1.41157566 4.45277017 7.09012368
7.26455443 15.75264643 5.71624229
3.94228271 15.06737062 1.64697633
3.32339995 4.42424122 6.51080690
5.23909779 4.41239894 1.68779747
5.84425394 15.05397939 1.13974987
3.32214773 4.40856912 1.09696826
5.24022771 4.44400072 7.09168403
3.36429830 19.03107110 7.09015609
3.37120774 17.42597176 7.06673720
6.04383249 17.20552087 7.79834653
2.10220021 17.21527298 4.16146883
4.20683584 17.20987799 9.57726239
1.08123460 16.83357245 6.25741073
3.33846162 20.01537462 7.14906245
4.27957843 17.10892978 5.08725823
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2355
Maximum index for augmentation-charges 4211 (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 : 1696
total energy-change (2. order) : 0.2103288E+04 (-0.1160415E+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 = 23844.10897405
-Hartree energ DENC = -38018.33746180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20143444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00426809
eigenvalues EBANDS = -532.77675546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.28781220 eV
energy without entropy = 2103.28354411 energy(sigma->0) = 2103.28638950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2245095E+04 (-0.2154866E+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 = 23844.10897405
-Hartree energ DENC = -38018.33746180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20143444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01397904
eigenvalues EBANDS = -2777.88188330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.80760468 eV
energy without entropy = -141.82158372 energy(sigma->0) = -141.81226436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3244657E+03 (-0.3212047E+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 = 23844.10897405
-Hartree energ DENC = -38018.33746180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20143444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02059178
eigenvalues EBANDS = -3102.31305950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27335171 eV
energy without entropy = -466.25275993 energy(sigma->0) = -466.26648778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1262912E+02 (-0.1257994E+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 = 23844.10897405
-Hartree energ DENC = -38018.33746180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20143444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02328589
eigenvalues EBANDS = -3114.93948501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.90247132 eV
energy without entropy = -478.87918544 energy(sigma->0) = -478.89470936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4475611E+00 (-0.4473571E+00)
number of electron 325.9999815 magnetization
augmentation part 12.2226078 magnetization
Broyden mixing:
rms(total) = 0.42799E+01 rms(broyden)= 0.42766E+01
rms(prec ) = 0.44671E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38018.33746180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20143444
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02337054
eigenvalues EBANDS = -3115.38696145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.35003241 eV
energy without entropy = -479.32666187 energy(sigma->0) = -479.34224223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3169636E+02 (-0.1443310E+02)
number of electron 325.9999834 magnetization
augmentation part 9.4345705 magnetization
Broyden mixing:
rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01
rms(prec ) = 0.27632E+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 = 23844.10897405
-Hartree energ DENC = -38424.90773538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53967113
PAW double counting = 19911.33041687 -19242.39848739
entropy T*S EENTRO = 0.01515574
eigenvalues EBANDS = -2697.22354543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65367621 eV
energy without entropy = -447.66883195 energy(sigma->0) = -447.65872813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4392269E+00 (-0.4483005E+01)
number of electron 325.9999832 magnetization
augmentation part 9.1245897 magnetization
Broyden mixing:
rms(total) = 0.13552E+01 rms(broyden)= 0.13533E+01
rms(prec ) = 0.14236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.2012 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38475.82406279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52226174
PAW double counting = 26894.52876163 -26225.59599602
entropy T*S EENTRO = -0.01352505
eigenvalues EBANDS = -2650.70119092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.09290316 eV
energy without entropy = -448.07937811 energy(sigma->0) = -448.08839481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.1079799E+01 (-0.7964770E+00)
number of electron 325.9999836 magnetization
augmentation part 9.0109687 magnetization
Broyden mixing:
rms(total) = 0.99214E+00 rms(broyden)= 0.98943E+00
rms(prec ) = 0.10695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
1.2833 1.2833 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38483.81793752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15015469
PAW double counting = 30862.66246040 -30193.38703724
entropy T*S EENTRO = 0.00435842
eigenvalues EBANDS = -2644.61595083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.01310382 eV
energy without entropy = -447.01746225 energy(sigma->0) = -447.01455663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8107623E+00 (-0.1056623E+01)
number of electron 325.9999832 magnetization
augmentation part 9.4310777 magnetization
Broyden mixing:
rms(total) = 0.55717E+00 rms(broyden)= 0.55257E+00
rms(prec ) = 0.64432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.2285 0.9629 0.9629 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38499.02951865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.41657620
PAW double counting = 32899.59951010 -32230.11337921
entropy T*S EENTRO = -0.00961647
eigenvalues EBANDS = -2630.05676170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20234148 eV
energy without entropy = -446.19272501 energy(sigma->0) = -446.19913599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1211175E-01 (-0.8984344E-01)
number of electron 325.9999837 magnetization
augmentation part 9.0805251 magnetization
Broyden mixing:
rms(total) = 0.64201E+00 rms(broyden)= 0.63739E+00
rms(prec ) = 0.72530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.2780 1.0434 1.0434 0.6727 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38529.78483482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50235305
PAW double counting = 35026.22913441 -34356.98776119
entropy T*S EENTRO = 0.02164533
eigenvalues EBANDS = -2602.18583826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21445323 eV
energy without entropy = -446.23609856 energy(sigma->0) = -446.22166834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5370359E+00 (-0.2515146E+00)
number of electron 325.9999834 magnetization
augmentation part 9.2197440 magnetization
Broyden mixing:
rms(total) = 0.10733E+00 rms(broyden)= 0.10041E+00
rms(prec ) = 0.11352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.2983 1.3081 0.9121 0.9121 0.6394 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.75546615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76046087
PAW double counting = 35042.73105005 -34373.39551837
entropy T*S EENTRO = -0.07738068
eigenvalues EBANDS = -2596.93141134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67741736 eV
energy without entropy = -445.60003668 energy(sigma->0) = -445.65162380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3027999E-01 (-0.2112780E-01)
number of electron 325.9999835 magnetization
augmentation part 9.1944513 magnetization
Broyden mixing:
rms(total) = 0.11250E+00 rms(broyden)= 0.11240E+00
rms(prec ) = 0.12300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
2.2632 1.4540 0.9587 0.7869 0.7869 0.6594 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.18914773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84390225
PAW double counting = 34962.46793811 -34293.05913403
entropy T*S EENTRO = -0.06844189
eigenvalues EBANDS = -2598.69366230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70769735 eV
energy without entropy = -445.63925546 energy(sigma->0) = -445.68488338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7376276E-02 (-0.1310789E-01)
number of electron 325.9999834 magnetization
augmentation part 9.2566094 magnetization
Broyden mixing:
rms(total) = 0.13117E+00 rms(broyden)= 0.13025E+00
rms(prec ) = 0.14951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.1897 2.1897 0.9652 0.9652 0.8066 0.8066 0.5824 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.81969831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85448093
PAW double counting = 34862.90241380 -34193.45930596
entropy T*S EENTRO = -0.07789214
eigenvalues EBANDS = -2598.10592020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71507362 eV
energy without entropy = -445.63718148 energy(sigma->0) = -445.68910958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.9764618E-02 (-0.2005181E-01)
number of electron 325.9999835 magnetization
augmentation part 9.1737461 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16600E+00
rms(prec ) = 0.18994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.8177 2.5253 0.9618 0.9632 0.9632 0.7511 0.7511 0.4848 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.83688740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96172369
PAW double counting = 34789.40581369 -34119.95764079
entropy T*S EENTRO = -0.05362531
eigenvalues EBANDS = -2598.23507039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72483824 eV
energy without entropy = -445.67121294 energy(sigma->0) = -445.70696314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.9213509E-02 (-0.1399405E-01)
number of electron 325.9999834 magnetization
augmentation part 9.2586670 magnetization
Broyden mixing:
rms(total) = 0.95580E-01 rms(broyden)= 0.93948E-01
rms(prec ) = 0.10960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.7063 2.4054 1.1152 0.9071 0.9071 0.7976 0.7106 0.7106 0.3289 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.72094385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96019952
PAW double counting = 34652.72337981 -33983.21056707
entropy T*S EENTRO = -0.07802895
eigenvalues EBANDS = -2598.38051245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71562473 eV
energy without entropy = -445.63759578 energy(sigma->0) = -445.68961508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2353008E-02 (-0.1973728E-02)
number of electron 325.9999835 magnetization
augmentation part 9.2249057 magnetization
Broyden mixing:
rms(total) = 0.26545E-01 rms(broyden)= 0.25676E-01
rms(prec ) = 0.29900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
2.7460 2.2722 1.6099 0.9380 0.9380 0.7566 0.7566 0.8076 0.5617 0.3275
0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.23399913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01483371
PAW double counting = 34686.32744055 -34016.83250606
entropy T*S EENTRO = -0.07313959
eigenvalues EBANDS = -2597.90674945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71327172 eV
energy without entropy = -445.64013213 energy(sigma->0) = -445.68889186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2095731E-02 (-0.1712228E-03)
number of electron 325.9999835 magnetization
augmentation part 9.2247771 magnetization
Broyden mixing:
rms(total) = 0.12768E-01 rms(broyden)= 0.12764E-01
rms(prec ) = 0.15455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.9259 2.3130 1.7303 1.0958 0.9353 0.9353 0.7795 0.7795 0.6584 0.6584
0.3282 0.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.75042518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05077423
PAW double counting = 34698.44338560 -34028.95857226
entropy T*S EENTRO = -0.07454565
eigenvalues EBANDS = -2597.41683246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71536746 eV
energy without entropy = -445.64082180 energy(sigma->0) = -445.69051890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2263197E-02 (-0.7620977E-04)
number of electron 325.9999834 magnetization
augmentation part 9.2302972 magnetization
Broyden mixing:
rms(total) = 0.76322E-02 rms(broyden)= 0.75067E-02
rms(prec ) = 0.98771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.6689 2.6214 2.6214 0.9231 0.9231 1.0427 1.0427 0.7314 0.7314 0.7335
0.6251 0.3281 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.58258374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05245373
PAW double counting = 34688.26918599 -34018.77979813
entropy T*S EENTRO = -0.07568183
eigenvalues EBANDS = -2597.59205493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71763065 eV
energy without entropy = -445.64194882 energy(sigma->0) = -445.69240338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2232091E-02 (-0.3362390E-04)
number of electron 325.9999834 magnetization
augmentation part 9.2306455 magnetization
Broyden mixing:
rms(total) = 0.75341E-02 rms(broyden)= 0.75299E-02
rms(prec ) = 0.92132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
3.3404 2.5068 2.5068 1.2712 0.9759 0.9759 0.9465 0.9465 0.7310 0.7310
0.6678 0.6678 0.3281 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.55454205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05967922
PAW double counting = 34694.78911310 -34025.30441158
entropy T*S EENTRO = -0.07578064
eigenvalues EBANDS = -2597.62476905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71986274 eV
energy without entropy = -445.64408211 energy(sigma->0) = -445.69460253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1651432E-02 (-0.3521469E-04)
number of electron 325.9999834 magnetization
augmentation part 9.2329093 magnetization
Broyden mixing:
rms(total) = 0.14182E-01 rms(broyden)= 0.14169E-01
rms(prec ) = 0.16503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
3.7674 2.3080 2.3080 1.9048 1.0621 1.0621 0.9358 0.9358 0.7571 0.7571
0.3281 0.6991 0.6991 0.6141 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.33427774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05532504
PAW double counting = 34687.26336666 -34017.77808183
entropy T*S EENTRO = -0.07604982
eigenvalues EBANDS = -2597.84264473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72151418 eV
energy without entropy = -445.64546435 energy(sigma->0) = -445.69616423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9462881E-03 (-0.5268366E-04)
number of electron 325.9999835 magnetization
augmentation part 9.2269171 magnetization
Broyden mixing:
rms(total) = 0.98658E-02 rms(broyden)= 0.96826E-02
rms(prec ) = 0.11112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
4.3432 2.5422 2.4777 2.4777 1.1709 1.0417 1.0417 0.9417 0.9417 0.7557
0.7557 0.3281 0.6856 0.6856 0.6437 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38534.10969119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05308370
PAW double counting = 34686.27053696 -34016.78394499
entropy T*S EENTRO = -0.07439539
eigenvalues EBANDS = -2598.06889780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72246046 eV
energy without entropy = -445.64806508 energy(sigma->0) = -445.69766200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6549376E-03 (-0.2345390E-04)
number of electron 325.9999835 magnetization
augmentation part 9.2310549 magnetization
Broyden mixing:
rms(total) = 0.37805E-02 rms(broyden)= 0.37059E-02
rms(prec ) = 0.43411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
5.8114 2.8715 2.3157 1.7557 1.7557 1.0787 1.0787 0.9201 0.9201 0.9846
0.7440 0.7440 0.3281 0.4435 0.7299 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.95371284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04761181
PAW double counting = 34689.47246142 -34019.98372353
entropy T*S EENTRO = -0.07537560
eigenvalues EBANDS = -2598.22122492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72311540 eV
energy without entropy = -445.64773980 energy(sigma->0) = -445.69799020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2280092E-03 (-0.6983933E-05)
number of electron 325.9999835 magnetization
augmentation part 9.2305263 magnetization
Broyden mixing:
rms(total) = 0.32769E-02 rms(broyden)= 0.32753E-02
rms(prec ) = 0.37477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
6.6169 3.0241 2.4198 2.1310 1.0628 1.0628 1.2575 1.1623 0.9377 0.9377
0.7514 0.7514 0.8479 0.8479 0.3281 0.4435 0.6169 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.98807556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05271078
PAW double counting = 34692.13445541 -34022.64722224
entropy T*S EENTRO = -0.07534139
eigenvalues EBANDS = -2598.19071867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72334341 eV
energy without entropy = -445.64800202 energy(sigma->0) = -445.69822961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1028881E-03 (-0.2324639E-05)
number of electron 325.9999835 magnetization
augmentation part 9.2291175 magnetization
Broyden mixing:
rms(total) = 0.10074E-02 rms(broyden)= 0.95351E-03
rms(prec ) = 0.11224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
6.7993 3.1552 2.2780 2.2780 1.4655 1.1780 1.1780 1.0893 1.0893 0.9129
0.9129 0.3281 0.7488 0.7488 0.4435 0.7634 0.7634 0.6275 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.93751449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05183533
PAW double counting = 34693.17361823 -34023.68673151
entropy T*S EENTRO = -0.07505124
eigenvalues EBANDS = -2598.24045087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72344630 eV
energy without entropy = -445.64839506 energy(sigma->0) = -445.69842922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.6777803E-04 (-0.1412428E-05)
number of electron 325.9999835 magnetization
augmentation part 9.2291837 magnetization
Broyden mixing:
rms(total) = 0.68525E-03 rms(broyden)= 0.68462E-03
rms(prec ) = 0.77486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
7.1895 3.0381 2.5236 2.5236 1.9362 1.0002 1.0002 1.1352 1.1352 0.9457
0.9457 0.9280 0.9280 0.7519 0.7519 0.3281 0.4435 0.7643 0.6232 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.90101231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05070203
PAW double counting = 34692.12256821 -34022.63590978
entropy T*S EENTRO = -0.07508600
eigenvalues EBANDS = -2598.27562447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72351408 eV
energy without entropy = -445.64842807 energy(sigma->0) = -445.69848541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4635676E-04 (-0.3215539E-06)
number of electron 325.9999835 magnetization
augmentation part 9.2289809 magnetization
Broyden mixing:
rms(total) = 0.11738E-02 rms(broyden)= 0.11722E-02
rms(prec ) = 0.13513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
7.5835 3.2791 2.8149 2.5070 1.6568 1.6568 1.1040 1.1040 1.0721 1.0721
0.9283 0.9283 0.3281 0.7494 0.7494 0.4435 0.8228 0.8228 0.7735 0.6250
0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.87757139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05100237
PAW double counting = 34691.64389995 -34022.15702829
entropy T*S EENTRO = -0.07503299
eigenvalues EBANDS = -2598.29967834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72356043 eV
energy without entropy = -445.64852744 energy(sigma->0) = -445.69854944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1965026E-04 (-0.3456916E-06)
number of electron 325.9999835 magnetization
augmentation part 9.2292385 magnetization
Broyden mixing:
rms(total) = 0.39482E-03 rms(broyden)= 0.39094E-03
rms(prec ) = 0.44856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
7.6069 3.2351 2.9165 2.5006 1.6625 1.6625 1.0616 1.0616 1.0865 1.0865
0.9400 0.9400 0.3281 0.9011 0.7505 0.7505 0.7999 0.7999 0.4435 0.7639
0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.85166541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05015214
PAW double counting = 34691.45624425 -34021.96884477
entropy T*S EENTRO = -0.07509179
eigenvalues EBANDS = -2598.32522275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72358008 eV
energy without entropy = -445.64848829 energy(sigma->0) = -445.69854949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8169987E-05 (-0.8868267E-07)
number of electron 325.9999835 magnetization
augmentation part 9.2292385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23844.10897405
-Hartree energ DENC = -38533.83793597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04975291
PAW double counting = 34691.13601821 -34021.64856918
entropy T*S EENTRO = -0.07510700
eigenvalues EBANDS = -2598.33859548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72358825 eV
energy without entropy = -445.64848125 energy(sigma->0) = -445.69855259
--------------------------------------------------------------------------------------------------------
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 -89.8863 2 -89.8998 3 -89.8799 4 -89.8699 5 -90.0351
6 -90.0339 7 -89.7511 8 -90.2317 9 -89.7569 10 -90.2234
11 -89.9794 12 -89.8550 13 -89.8897 14 -89.8791 15 -89.9725
16 -90.1067 17 -90.1198 18 -89.8743 19 -90.2175 20 -89.9340
21 -90.2331 22 -89.8845 23 -89.9196 24 -89.8861 25 -89.8687
26 -89.9791 27 -90.0490 28 -89.7435 29 -90.2370 30 -89.7661
31 -90.2255 32 -89.8620 33 -89.8943 34 -89.8640 35 -89.9372
36 -90.0853 37 -90.2114 38 -89.8928 39 -90.2181 40 -89.9179
41 -90.2282 42 -90.1758 43 -76.0957 44 -76.7735 45 -77.0093
46 -77.0068 47 -76.7421 48 -76.3543 49 -77.0092 50 -77.0163
51 -76.4262 52 -76.7681 53 -77.0004 54 -77.0064 55 -76.7950
56 -76.5998 57 -77.0097 58 -77.0036 59 -39.9811 60 -40.3126
61 -40.3420 62 -39.8872 63 -39.8250 64 -40.3404 65 -40.3183
66 -40.0985 67 -39.9289 68 -40.3227 69 -40.3400 70 -39.9380
71 -40.3421 72 -40.3099 73 -37.4634 74 -68.2627 75 -80.3979
76 -79.5728 77 -80.3407 78 -79.9951 79 -77.7775 80 -79.4132
E-fermi : -0.9164 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2910 2.00000
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160 -1.4795 2.00051
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163 -0.9161 0.99725
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178 1.3301 -0.00000
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180 1.5726 -0.00000
181 1.6725 -0.00000
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183 2.0299 -0.00000
184 2.0395 -0.00000
185 2.0982 -0.00000
186 2.1850 -0.00000
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188 2.2607 -0.00000
189 2.3642 -0.00000
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191 2.4329 -0.00000
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196 2.7634 -0.00000
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200 3.0596 -0.00000
201 3.1378 -0.00000
202 3.1514 -0.00000
203 3.1555 -0.00000
204 3.1732 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8094 2.00000
2 -24.3059 2.00000
3 -24.2938 2.00000
4 -23.6171 2.00000
5 -23.0605 2.00000
6 -22.0060 2.00000
7 -21.5910 2.00000
8 -21.5872 2.00000
9 -21.5572 2.00000
10 -21.5542 2.00000
11 -21.4328 2.00000
12 -21.4088 2.00000
13 -20.8987 2.00000
14 -20.8959 2.00000
15 -20.8598 2.00000
16 -20.8558 2.00000
17 -20.6976 2.00000
18 -20.6418 2.00000
19 -20.6107 2.00000
20 -20.5835 2.00000
21 -20.4871 2.00000
22 -20.0770 2.00000
23 -15.0495 2.00000
24 -11.8701 2.00000
25 -11.8562 2.00000
26 -11.2305 2.00000
27 -11.2171 2.00000
28 -10.9879 2.00000
29 -10.9772 2.00000
30 -10.8617 2.00000
31 -10.8462 2.00000
32 -10.7085 2.00000
33 -10.6751 2.00000
34 -10.5537 2.00000
35 -10.5276 2.00000
36 -10.3395 2.00000
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39 -10.2937 2.00000
40 -9.7432 2.00000
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42 -9.6289 2.00000
43 -9.5944 2.00000
44 -9.5734 2.00000
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47 -9.4180 2.00000
48 -9.3258 2.00000
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55 -8.4007 2.00000
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65 -7.0849 2.00000
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70 -6.6634 2.00000
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74 -6.2966 2.00000
75 -6.0925 2.00000
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80 -5.8229 2.00000
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84 -5.5052 2.00000
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88 -5.4064 2.00000
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91 -5.2783 2.00000
92 -5.2683 2.00000
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95 -5.1175 2.00000
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97 -5.0124 2.00000
98 -5.0082 2.00000
99 -4.9777 2.00000
100 -4.9220 2.00000
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102 -4.8501 2.00000
103 -4.7613 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 -24.2904 2.00000
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5 -23.0614 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30008.36228-35761.97064 29597.65151 96.17242 56.55538 62.07002
Hartree 34403.43901-29388.89533 33519.28893 32.21456 58.19636 51.41393
E(xc) -1328.27883 -1329.77123 -1327.58109 0.31246 -0.12414 -0.09713
Local -68669.89526 60883.39485-67338.31271 -126.22248 -120.58501 -118.70717
n-local 891.21063 906.36931 908.22076 -0.94250 0.50856 3.23132
augment -22.59406 -20.33029 -24.10701 -0.37157 0.09030 0.79423
Kinetic 4566.74213 4546.95042 4503.55002 -2.32804 4.95673 0.17519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4574447 -19.6962469 -16.7329439 -1.1651513 -0.4018378 -1.1196000
in kB -4.9190050 -15.0037578 -12.7464404 -0.8875624 -0.3061028 -0.8528634
external PRESSURE = -10.8897344 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 -.259E-04 0.178E-04 0.216E-04
0.165E+01 -.577E+02 -.120E+01 -.155E+01 0.515E+02 0.943E+00 -.168E+00 0.656E+01 0.399E+00 0.286E-04 -.109E-02 -.779E-04
0.465E+02 -.574E+03 -.872E+02 -.528E+02 0.586E+03 0.883E+02 0.620E+01 -.125E+02 -.107E+01 0.384E-03 0.710E-03 -.412E-03
-.214E+03 -.809E+03 -.584E+02 0.258E+03 0.824E+03 0.496E+02 -.442E+02 -.151E+02 0.867E+01 -.241E-02 0.166E-02 -.222E-02
0.117E+03 -.828E+03 0.350E+03 -.132E+03 0.841E+03 -.390E+03 0.149E+02 -.130E+02 0.402E+02 0.195E-02 0.965E-03 0.328E-02
0.404E+02 -.802E+03 -.327E+03 -.511E+02 0.817E+03 0.371E+03 0.107E+02 -.156E+02 -.438E+02 -.142E-02 0.160E-02 -.411E-02
0.202E+03 -.742E+03 -.281E+02 -.230E+03 0.750E+03 0.382E+02 0.277E+02 -.845E+01 -.100E+02 0.262E-02 0.246E-02 0.144E-02
0.158E+02 -.829E+03 -.300E+02 -.170E+02 0.875E+03 0.328E+02 0.129E+01 -.458E+02 -.291E+01 0.729E-04 -.395E-02 -.328E-03
-.245E+03 -.760E+03 0.242E+03 0.276E+03 0.768E+03 -.254E+03 -.311E+02 -.855E+01 0.111E+02 -.150E-02 0.204E-02 0.535E-02
-----------------------------------------------------------------------------------------------
-.713E+02 0.643E+02 0.383E+02 0.114E-12 -.682E-12 -.455E-12 0.714E+02 -.643E+02 -.382E+02 -.431E-04 0.320E-01 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50845 7.79405 0.67960 0.003899 -0.008835 -0.001757
6.51297 9.75595 4.81592 0.004704 -0.004558 0.008162
0.76038 7.78740 2.08753 0.005077 -0.000653 0.009725
0.76039 9.71263 3.44295 0.018158 -0.005649 0.004107
6.57823 13.73078 4.75233 0.049906 0.036924 0.024068
0.80245 13.62634 3.32236 -0.035866 0.004110 -0.058440
6.50234 11.61976 0.71808 0.033984 -0.009788 -0.006016
6.48003 5.81991 4.79194 -0.000868 0.004019 0.005941
0.76451 11.61677 2.09053 0.009286 0.031764 0.051062
0.73098 5.80116 3.40002 0.001407 0.002112 -0.003384
2.66687 16.77676 5.61279 0.552907 -0.398649 -0.113960
6.51189 7.80170 6.12294 0.001856 -0.001139 -0.005161
6.51033 9.73455 10.17634 0.008776 -0.001446 -0.007799
0.76275 7.83078 7.52511 0.008050 0.014710 0.002961
0.76836 9.81890 8.81110 0.010391 0.021095 -0.031551
6.52521 13.60550 10.30275 -0.033214 0.021350 0.022854
0.78109 13.73864 8.91080 0.022021 0.193902 -0.038045
6.52043 11.75658 6.07605 0.005080 0.001614 0.027204
6.48011 5.80152 10.21505 0.000633 0.003998 0.002814
0.77052 11.81065 7.49130 0.005707 0.010410 -0.016433
0.73380 5.82975 8.83169 0.003336 0.007732 -0.003861
2.67661 7.79472 0.68056 -0.001488 -0.002055 -0.008086
2.67958 9.76029 4.80860 -0.007938 0.052606 0.057665
4.59294 7.79836 2.08689 -0.003078 -0.005079 0.008831
4.60019 9.72054 3.44917 -0.015037 0.005334 -0.000558
2.71960 13.72634 4.70901 0.009242 0.115552 0.068186
4.65051 13.68251 3.36125 0.100144 0.002496 -0.086522
2.70341 11.61898 0.73930 -0.005840 -0.020929 -0.007072
2.64649 5.81400 4.78971 0.002649 0.021104 0.011614
4.61433 11.65342 2.13756 0.023485 -0.003167 -0.016655
4.56387 5.81197 3.40162 0.000466 -0.003486 -0.001322
2.67422 7.79977 6.11956 0.001503 0.034513 -0.026675
2.68698 9.74024 10.18371 -0.007292 -0.018595 -0.003097
4.59211 7.81341 7.51631 -0.003824 -0.002537 0.002505
4.59770 9.78971 8.80420 -0.008337 0.000743 -0.005126
2.69628 13.59836 10.32354 0.036752 -0.010167 0.026085
4.59860 13.69728 8.89656 0.000812 -0.130176 0.060768
2.68968 11.77333 6.07832 -0.010062 -0.048306 0.002661
2.64977 5.80143 10.21645 0.001364 0.004402 0.002930
4.60551 11.76934 7.49270 -0.017145 0.036426 0.000413
4.56430 5.82003 8.82898 0.001036 0.001215 -0.004366
4.54227 16.74867 8.08824 -0.124809 0.209070 -0.019988
2.75390 15.08290 5.59203 -0.125130 0.011405 0.150198
0.86276 14.92798 2.26652 -0.001203 -0.003387 -0.006366
2.56419 4.51078 5.85797 0.006972 0.009989 0.005690
0.64596 4.49120 2.34031 0.004531 -0.003991 -0.005972
2.78913 14.92038 0.50550 -0.008563 -0.015350 0.010725
0.89691 15.29184 8.44850 -0.005489 -0.058261 -0.095065
2.56339 4.49703 0.44505 0.004570 -0.003752 0.006128
0.64866 4.54862 7.73794 0.006082 -0.001696 -0.006754
6.65186 14.98869 5.80944 0.036768 -0.107393 0.017492
4.71469 14.97298 2.29308 0.010650 -0.042418 -0.030432
6.39387 4.51871 5.86200 0.005970 -0.003971 0.005189
4.48083 4.50372 2.33985 0.003040 -0.006316 -0.008643
6.60093 14.93756 0.47638 -0.022323 0.003161 0.036522
4.57794 15.09995 8.07375 -0.046838 0.035576 -0.042459
6.39550 4.49709 0.44333 0.003495 -0.006087 0.006196
4.47891 4.53270 7.74242 0.007571 -0.003961 -0.006243
0.09547 15.04405 1.62101 -0.008869 -0.013662 0.001024
7.15384 4.43685 6.51498 -0.003873 -0.001817 -0.005437
1.40463 4.40146 1.68855 -0.002430 -0.001011 0.002604
2.01915 15.04294 1.15208 0.000861 0.021057 0.008855
0.70138 15.82925 7.64134 0.157882 -0.111239 0.066589
7.15397 4.40547 1.09525 -0.001518 -0.001829 -0.003676
1.41158 4.45277 7.09012 -0.003868 0.001034 0.003403
7.26455 15.75265 5.71624 -0.036129 0.091543 -0.090495
3.94228 15.06737 1.64698 0.008407 0.024691 0.023904
3.32340 4.42424 6.51081 -0.002450 0.004326 -0.006335
5.23910 4.41240 1.68780 -0.001503 -0.001463 0.001571
5.84425 15.05398 1.13975 -0.005651 0.013451 -0.003031
3.32215 4.40857 1.09697 -0.001937 -0.001870 -0.002750
5.24023 4.44400 7.09168 -0.002496 -0.003349 0.003578
3.36430 19.03107 7.09016 -0.075135 0.298004 0.144908
3.37121 17.42597 7.06674 -0.036524 0.051101 0.014345
6.04383 17.20552 7.79835 -0.082621 0.050329 -0.066042
2.10220 17.21527 4.16147 -0.139782 0.229670 -0.038795
4.20684 17.20988 9.57726 0.034044 -0.083298 0.191932
1.08123 16.83357 6.25741 -0.199488 -0.129647 0.059986
3.33846 20.01537 7.14906 0.022685 -0.113425 -0.050380
4.27958 17.10893 5.08726 -0.147541 -0.288128 -0.226647
-----------------------------------------------------------------------------------
total drift: 0.039865 -0.030476 0.106482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7235882536 eV
energy without entropy= -445.6484812508 energy(sigma->0) = -445.69855259
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.168 1.792
6 0.712 0.919 0.153 1.784
7 0.727 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.727 0.937 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.593 0.892 0.465 1.950
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.707 0.908 0.179 1.794
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.911 0.054 1.691
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.925 0.184 1.813
27 0.714 0.914 0.152 1.780
28 0.727 0.941 0.059 1.727
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.911 0.176 1.793
38 0.727 0.914 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.069
43 1.238 2.962 0.005 4.205
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 2.936 0.009 4.193
48 1.239 2.954 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.017 2.055 0.006 3.079
75 1.474 3.749 0.006 5.229
76 1.473 3.753 0.005 5.231
77 1.474 3.750 0.006 5.230
78 1.470 3.748 0.004 5.222
79 1.471 3.740 0.006 5.218
80 1.481 3.704 0.004 5.189
--------------------------------------------------
tot 61.80 110.35 5.04 177.19
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 774.643
User time (sec): 772.955
System time (sec): 1.688
Elapsed time (sec): 774.738
Maximum memory used (kb): 1591484.
Average memory used (kb): N/A
Minor page faults: 169082
Major page faults: 0
Voluntary context switches: 8375