./iterations/neb0_image06_iter6_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 09:10:06
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 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.306- 44 1.69 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 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 0.344 0.656 0.522- 76 1.59 43 1.63 78 1.64 74 1.71 80 2.17
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38
17 0.102 0.541 0.822- 48 1.55 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 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- 32 2.35 25 2.35 4 2.36 38 2.36
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 23 2.35 2 2.35 24 2.36
26 0.351 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37
27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.600 0.540 0.821- 56 1.66 36 2.37 40 2.38 16 2.38
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.661 0.743- 75 1.58 77 1.59 56 1.63 74 1.72
43 0.335 0.591 0.527- 11 1.63 26 1.66
44 0.113 0.590 0.210- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.114 0.598 0.772- 63 1.04 17 1.55
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.593 0.532- 66 0.98 5 1.65
52 0.617 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.742- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.071 0.628 0.713- 48 1.04
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.530- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.446 0.745 0.646- 79 1.15
74 0.460 0.687 0.635- 11 1.71 42 1.72
75 0.796 0.678 0.721- 42 1.58
76 0.318 0.682 0.389- 11 1.59
77 0.548 0.681 0.876- 42 1.59
78 0.143 0.666 0.569- 11 1.64
79 0.433 0.790 0.663- 73 1.15
80 0.558 0.711 0.496- 11 2.17
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)
0.848920290 0.307561430 0.062736830
0.849488420 0.385264580 0.444372160
0.098807780 0.307359890 0.192609810
0.099127200 0.383379860 0.317778650
0.858094750 0.542038610 0.437486950
0.103053690 0.537461020 0.306094710
0.847602650 0.458781340 0.066213770
0.845282990 0.229665810 0.442115280
0.099191960 0.458472820 0.192271620
0.095129620 0.228928600 0.313897930
0.343532620 0.655678950 0.521733450
0.849334390 0.307995350 0.564822730
0.849323100 0.384191130 0.938919850
0.099072940 0.308899690 0.694221960
0.100113500 0.387334910 0.812800110
0.851843740 0.537257460 0.949846510
0.101777440 0.541424000 0.822147030
0.850936100 0.464256150 0.561141260
0.845273890 0.228906140 0.942566780
0.100454550 0.465691620 0.691200070
0.095398570 0.229977490 0.815007840
0.348906850 0.307571530 0.062856390
0.349695140 0.384693290 0.443710450
0.598989380 0.307698760 0.192544280
0.599939080 0.383802390 0.317789250
0.351426850 0.539064950 0.434063680
0.605969600 0.540947120 0.311851560
0.352439700 0.458569570 0.067892910
0.345065370 0.229365510 0.442013820
0.601232770 0.460531590 0.197839440
0.595206370 0.229229350 0.313970850
0.348593680 0.307625630 0.564694760
0.350488000 0.384276340 0.939400440
0.598882180 0.308299940 0.693373130
0.599843770 0.386325820 0.812150460
0.351812340 0.536907070 0.951972850
0.599583270 0.540470230 0.821195370
0.350648530 0.463117710 0.561685400
0.345352090 0.228921550 0.942711860
0.600839500 0.464559570 0.691091030
0.595257300 0.229662470 0.814854110
0.599732870 0.660608600 0.742675180
0.335356440 0.591213340 0.526824460
0.112666200 0.589667950 0.209950200
0.334257570 0.177935280 0.540729060
0.084042040 0.177215230 0.215989440
0.362575700 0.589354120 0.046607360
0.114153010 0.598477530 0.771757000
0.334238160 0.177385570 0.041068560
0.084441840 0.179298300 0.714252300
0.862436160 0.592965460 0.532352650
0.616620360 0.590400520 0.208599500
0.834090460 0.178349140 0.541134910
0.584414290 0.177568980 0.215890250
0.861996090 0.589931840 0.044022570
0.593628310 0.596454980 0.742310790
0.834322640 0.177379930 0.040952350
0.584199560 0.178826580 0.714552330
0.012609030 0.593945620 0.149995030
0.933290890 0.175071680 0.601331260
0.183016160 0.173681520 0.155836520
0.262588720 0.593824310 0.106739480
0.070678200 0.628147300 0.712922480
0.933245900 0.173843440 0.101178110
0.183868420 0.175611840 0.654351820
0.949049150 0.621348680 0.530250580
0.514299230 0.594721370 0.150512790
0.433279060 0.174613560 0.601019820
0.683365900 0.174001350 0.155710880
0.762926080 0.593861830 0.105293570
0.433262650 0.173887280 0.101205990
0.683513970 0.175377580 0.654471940
0.446153370 0.744843630 0.645675450
0.460377460 0.686798550 0.634626180
0.796036750 0.677693720 0.721427870
0.317990110 0.681567220 0.389490780
0.547623830 0.680535670 0.876419000
0.143154120 0.665644410 0.568890720
0.432649580 0.789632300 0.663292890
0.557960440 0.710580840 0.496291890
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)
0.84892029 0.30756143 0.06273683
0.84948842 0.38526458 0.44437216
0.09880778 0.30735989 0.19260981
0.09912720 0.38337986 0.31777865
0.85809475 0.54203861 0.43748695
0.10305369 0.53746102 0.30609471
0.84760265 0.45878134 0.06621377
0.84528299 0.22966581 0.44211528
0.09919196 0.45847282 0.19227162
0.09512962 0.22892860 0.31389793
0.34353262 0.65567895 0.52173345
0.84933439 0.30799535 0.56482273
0.84932310 0.38419113 0.93891985
0.09907294 0.30889969 0.69422196
0.10011350 0.38733491 0.81280011
0.85184374 0.53725746 0.94984651
0.10177744 0.54142400 0.82214703
0.85093610 0.46425615 0.56114126
0.84527389 0.22890614 0.94256678
0.10045455 0.46569162 0.69120007
0.09539857 0.22997749 0.81500784
0.34890685 0.30757153 0.06285639
0.34969514 0.38469329 0.44371045
0.59898938 0.30769876 0.19254428
0.59993908 0.38380239 0.31778925
0.35142685 0.53906495 0.43406368
0.60596960 0.54094712 0.31185156
0.35243970 0.45856957 0.06789291
0.34506537 0.22936551 0.44201382
0.60123277 0.46053159 0.19783944
0.59520637 0.22922935 0.31397085
0.34859368 0.30762563 0.56469476
0.35048800 0.38427634 0.93940044
0.59888218 0.30829994 0.69337313
0.59984377 0.38632582 0.81215046
0.35181234 0.53690707 0.95197285
0.59958327 0.54047023 0.82119537
0.35064853 0.46311771 0.56168540
0.34535209 0.22892155 0.94271186
0.60083950 0.46455957 0.69109103
0.59525730 0.22966247 0.81485411
0.59973287 0.66060860 0.74267518
0.33535644 0.59121334 0.52682446
0.11266620 0.58966795 0.20995020
0.33425757 0.17793528 0.54072906
0.08404204 0.17721523 0.21598944
0.36257570 0.58935412 0.04660736
0.11415301 0.59847753 0.77175700
0.33423816 0.17738557 0.04106856
0.08444184 0.17929830 0.71425230
0.86243616 0.59296546 0.53235265
0.61662036 0.59040052 0.20859950
0.83409046 0.17834914 0.54113491
0.58441429 0.17756898 0.21589025
0.86199609 0.58993184 0.04402257
0.59362831 0.59645498 0.74231079
0.83432264 0.17737993 0.04095235
0.58419956 0.17882658 0.71455233
0.01260903 0.59394562 0.14999503
0.93329089 0.17507168 0.60133126
0.18301616 0.17368152 0.15583652
0.26258872 0.59382431 0.10673948
0.07067820 0.62814730 0.71292248
0.93324590 0.17384344 0.10117811
0.18386842 0.17561184 0.65435182
0.94904915 0.62134868 0.53025058
0.51429923 0.59472137 0.15051279
0.43327906 0.17461356 0.60101982
0.68336590 0.17400135 0.15571088
0.76292608 0.59386183 0.10529357
0.43326265 0.17388728 0.10120599
0.68351397 0.17537758 0.65447194
0.44615337 0.74484363 0.64567545
0.46037746 0.68679855 0.63462618
0.79603675 0.67769372 0.72142787
0.31799011 0.68156722 0.38949078
0.54762383 0.68053567 0.87641900
0.14315412 0.66564441 0.56889072
0.43264958 0.78963230 0.66329289
0.55796044 0.71058084 0.49629189
position of ions in cartesian coordinates (Angst):
6.50536107 7.78936229 0.67989534
6.50971471 9.75728781 4.81577663
0.75717390 7.78425805 2.08736259
0.75962165 9.70955501 3.44384985
6.57566588 13.72777824 4.74115982
0.78971073 13.61184528 3.31722796
6.49526387 11.61918797 0.71757584
6.47748808 5.81656224 4.79131824
0.76011791 11.61137433 2.08369754
0.72898779 5.79789151 3.40179348
2.63252482 16.60585622 5.65416105
6.50853436 7.80035183 6.12113078
6.50844785 9.73010140 10.17531853
0.75920585 7.82325533 7.52346388
0.76717976 9.80972140 8.80852612
6.52776376 13.60668988 10.29373359
0.77993070 13.71221251 8.90982112
6.52080843 11.75784411 6.08123373
6.47741835 5.79732268 10.21484126
0.76979326 11.79419911 7.49071487
0.73104878 5.82445591 8.83245186
2.67370808 7.78961808 0.68119104
2.67974883 9.74281920 4.80860551
4.59011552 7.79284034 2.08665242
4.59739316 9.72025609 3.44396473
2.69301909 13.65246674 4.70406096
4.64360564 13.70013495 3.37961644
2.70078067 11.61382464 0.73577312
2.64427044 5.80895678 4.79021869
4.60730684 11.66351515 2.14403745
4.56112593 5.80550836 3.40258373
2.67130823 7.79098823 6.11974393
2.68582459 9.73225944 10.18052681
4.58929403 7.80806594 7.51426489
4.59666279 9.78416498 8.80148569
2.69597314 13.59781584 10.31677729
4.59466656 13.68805714 8.89950774
2.68705475 11.72901175 6.08713072
2.64646760 5.79771296 10.21641353
4.60429317 11.76552858 7.48953318
4.56151622 5.81647765 8.83078585
4.59581296 16.73070553 8.04856402
2.56986994 14.97318729 5.70933365
0.86337236 14.93404844 2.27528490
2.56144918 4.50642449 5.86002141
0.64402256 4.48818836 2.34073372
2.77845385 14.92610031 0.50509608
0.87476593 15.15716162 8.36373127
2.56130044 4.49250242 0.44507066
0.64708626 4.54094461 7.74053788
6.60893454 15.01756183 5.76924408
4.72522348 14.95260165 2.26064702
6.39171860 4.51690599 5.86441971
4.47842515 4.49714750 2.33965877
6.60556224 14.94073177 0.47708404
4.54903310 15.10593811 8.04461503
6.39349782 4.49235958 0.44381126
4.47677965 4.52899773 7.74378938
0.09662426 15.04238556 1.62553514
7.15190142 4.43390038 6.51678321
1.40247114 4.39869291 1.68884088
2.01224362 15.03931324 1.15676350
0.54161411 15.90858415 7.72612628
7.15155666 4.40279373 1.09649348
1.40900209 4.44758058 7.09138080
7.27265854 15.73640094 5.74646340
3.94112643 15.06203236 1.63114624
3.32026076 4.42229794 6.51340805
5.23670123 4.40679299 1.68747929
5.84637884 15.04026348 1.14109379
3.32013501 4.40390403 1.09679563
5.23783590 4.44164767 7.09268258
3.41891789 18.86405874 6.99735273
3.52791851 17.39399744 6.87760892
6.10010922 17.16340669 7.81830140
2.43679001 17.26150773 4.22101285
4.19649617 17.23538249 9.49798057
1.09700434 16.85824346 6.16521664
3.31543700 19.99838556 7.18827751
4.27570665 17.99631247 5.37844425
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2357
Maximum index for augmentation-charges 4212 (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) : 0.2104103E+04 (-0.1160089E+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 = 23392.61336437
-Hartree energ DENC = -37571.06867853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20601363
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00786855
eigenvalues EBANDS = -527.74298261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.10293830 eV
energy without entropy = 2104.09506975 energy(sigma->0) = 2104.10031545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2241763E+04 (-0.2151598E+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 = 23392.61336437
-Hartree energ DENC = -37571.06867853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20601363
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00585078
eigenvalues EBANDS = -2769.50364565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.65974251 eV
energy without entropy = -137.66559329 energy(sigma->0) = -137.66169277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3245988E+03 (-0.3194663E+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 = 23392.61336437
-Hartree energ DENC = -37571.06867853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20601363
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02421303
eigenvalues EBANDS = -3094.07234339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.25850407 eV
energy without entropy = -462.23429103 energy(sigma->0) = -462.25043306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1300637E+02 (-0.1295609E+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 = 23392.61336437
-Hartree energ DENC = -37571.06867853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20601363
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02417818
eigenvalues EBANDS = -3107.07874962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26487545 eV
energy without entropy = -475.24069727 energy(sigma->0) = -475.25681606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4998398E+00 (-0.4995669E+00)
number of electron 325.9999754 magnetization
augmentation part 12.2534221 magnetization
Broyden mixing:
rms(total) = 0.43199E+01 rms(broyden)= 0.43167E+01
rms(prec ) = 0.45134E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -37571.06867853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20601363
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02418595
eigenvalues EBANDS = -3107.57858164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.76471524 eV
energy without entropy = -475.74052929 energy(sigma->0) = -475.75665325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2824030E+02 (-0.1492380E+02)
number of electron 325.9999805 magnetization
augmentation part 9.2408951 magnetization
Broyden mixing:
rms(total) = 0.28085E+01 rms(broyden)= 0.28058E+01
rms(prec ) = 0.28757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -37974.76023507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83013411
PAW double counting = 19975.05161871 -19306.34243056
entropy T*S EENTRO = -0.03304674
eigenvalues EBANDS = -2695.76569303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.52441402 eV
energy without entropy = -447.49136727 energy(sigma->0) = -447.51339843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2999752E+01 (-0.3260511E+01)
number of electron 325.9999803 magnetization
augmentation part 8.9168123 magnetization
Broyden mixing:
rms(total) = 0.13259E+01 rms(broyden)= 0.13253E+01
rms(prec ) = 0.13591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38007.86570849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83519362
PAW double counting = 26690.11813500 -26020.89741993
entropy T*S EENTRO = -0.02440936
eigenvalues EBANDS = -2663.18569098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52466157 eV
energy without entropy = -444.50025221 energy(sigma->0) = -444.51652512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.4274216E+00 (-0.9399889E+00)
number of electron 325.9999794 magnetization
augmentation part 9.2742958 magnetization
Broyden mixing:
rms(total) = 0.73828E+00 rms(broyden)= 0.73709E+00
rms(prec ) = 0.79631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
1.7591 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38021.84771822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08157331
PAW double counting = 30762.55633895 -30093.12014976
entropy T*S EENTRO = -0.04381308
eigenvalues EBANDS = -2651.21870974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09723996 eV
energy without entropy = -444.05342688 energy(sigma->0) = -444.08263560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.6725796E+00 (-0.1591529E+01)
number of electron 325.9999808 magnetization
augmentation part 9.0731166 magnetization
Broyden mixing:
rms(total) = 0.61829E+00 rms(broyden)= 0.61564E+00
rms(prec ) = 0.66766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
1.9566 0.9290 0.6517 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38051.10343523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.48042438
PAW double counting = 33591.13331983 -32921.87976834
entropy T*S EENTRO = 0.00358540
eigenvalues EBANDS = -2625.89918415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76981953 eV
energy without entropy = -444.77340494 energy(sigma->0) = -444.77101467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8683080E+00 (-0.9761705E-01)
number of electron 325.9999807 magnetization
augmentation part 9.0741203 magnetization
Broyden mixing:
rms(total) = 0.41030E+00 rms(broyden)= 0.41015E+00
rms(prec ) = 0.45734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.3121 1.0843 1.0843 0.7006 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38060.33163029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30632708
PAW double counting = 34452.00971262 -33782.66132650
entropy T*S EENTRO = 0.02093623
eigenvalues EBANDS = -2616.74076922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90151152 eV
energy without entropy = -443.92244775 energy(sigma->0) = -443.90849026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.5656921E+00 (-0.8597263E+00)
number of electron 325.9999782 magnetization
augmentation part 9.5274548 magnetization
Broyden mixing:
rms(total) = 0.93749E+00 rms(broyden)= 0.93074E+00
rms(prec ) = 0.10588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.3757 1.0314 1.0314 0.5827 0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38072.02508068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09446321
PAW double counting = 34909.02865604 -34239.52272215
entropy T*S EENTRO = -0.00051295
eigenvalues EBANDS = -2606.53724565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46720361 eV
energy without entropy = -444.46669066 energy(sigma->0) = -444.46703263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8024939E+00 (-0.5224208E-01)
number of electron 325.9999802 magnetization
augmentation part 9.1870461 magnetization
Broyden mixing:
rms(total) = 0.11043E+00 rms(broyden)= 0.85549E-01
rms(prec ) = 0.91962E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9676
2.4369 1.0569 1.0569 0.7782 0.5622 0.5622 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38074.85408256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57814471
PAW double counting = 35150.42015068 -34481.03638146
entropy T*S EENTRO = -0.02580983
eigenvalues EBANDS = -2603.24196986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66470975 eV
energy without entropy = -443.63889992 energy(sigma->0) = -443.65610647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8297130E-01 (-0.1663610E-01)
number of electron 325.9999802 magnetization
augmentation part 9.1621388 magnetization
Broyden mixing:
rms(total) = 0.62202E-01 rms(broyden)= 0.61083E-01
rms(prec ) = 0.66415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.1207 2.1207 0.9601 0.9601 0.6938 0.5575 0.5575 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38076.11989243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70393850
PAW double counting = 35211.84814808 -34542.44419918
entropy T*S EENTRO = -0.02888661
eigenvalues EBANDS = -2602.20202799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74768105 eV
energy without entropy = -443.71879444 energy(sigma->0) = -443.73805218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6094773E-02 (-0.1911740E-02)
number of electron 325.9999802 magnetization
augmentation part 9.1663134 magnetization
Broyden mixing:
rms(total) = 0.43640E-01 rms(broyden)= 0.43533E-01
rms(prec ) = 0.50177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
2.4779 2.4779 0.9855 0.9855 1.0279 0.5708 0.5708 0.6073 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38074.25107971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67523890
PAW double counting = 35053.50034228 -34383.99517299
entropy T*S EENTRO = -0.03046785
eigenvalues EBANDS = -2604.14787503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75377582 eV
energy without entropy = -443.72330797 energy(sigma->0) = -443.74361987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5982458E-02 (-0.2347655E-02)
number of electron 325.9999800 magnetization
augmentation part 9.2019722 magnetization
Broyden mixing:
rms(total) = 0.71312E-01 rms(broyden)= 0.70692E-01
rms(prec ) = 0.81569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.5089 2.5089 1.0037 1.0037 0.9688 0.6805 0.6805 0.5466 0.5466 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38074.56177568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74124698
PAW double counting = 34996.94677713 -34327.41486748
entropy T*S EENTRO = -0.04275738
eigenvalues EBANDS = -2603.92362043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75975828 eV
energy without entropy = -443.71700090 energy(sigma->0) = -443.74550582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3170324E-02 (-0.6458437E-03)
number of electron 325.9999801 magnetization
augmentation part 9.1875241 magnetization
Broyden mixing:
rms(total) = 0.20491E-01 rms(broyden)= 0.20238E-01
rms(prec ) = 0.24312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.7934 2.5673 0.9092 0.9092 0.9947 0.9903 0.9903 0.5561 0.5561 0.5750
0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38074.40745911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77023250
PAW double counting = 35005.39206491 -34335.86908045
entropy T*S EENTRO = -0.03470755
eigenvalues EBANDS = -2604.10287683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75658796 eV
energy without entropy = -443.72188040 energy(sigma->0) = -443.74501877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3217105E-02 (-0.1642592E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1926226 magnetization
Broyden mixing:
rms(total) = 0.33848E-01 rms(broyden)= 0.33836E-01
rms(prec ) = 0.39194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.8229 2.4718 1.1937 1.1937 1.0199 1.0199 0.8420 0.8420 0.5541 0.5541
0.3793 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38074.19534892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78671401
PAW double counting = 34984.29134429 -34314.76166943
entropy T*S EENTRO = -0.03728237
eigenvalues EBANDS = -2604.33880121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75980506 eV
energy without entropy = -443.72252269 energy(sigma->0) = -443.74737760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.6066229E-03 (-0.2418663E-03)
number of electron 325.9999801 magnetization
augmentation part 9.1798450 magnetization
Broyden mixing:
rms(total) = 0.64816E-02 rms(broyden)= 0.57416E-02
rms(prec ) = 0.81702E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.8278 2.4289 1.3252 1.3252 1.0798 1.0798 0.8232 0.8232 0.5551 0.5551
0.7062 0.3792 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38073.99815565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81819784
PAW double counting = 35003.64463629 -34334.12818654
entropy T*S EENTRO = -0.03288024
eigenvalues EBANDS = -2604.55926195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76041168 eV
energy without entropy = -443.72753144 energy(sigma->0) = -443.74945160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1928196E-02 (-0.5397397E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1763274 magnetization
Broyden mixing:
rms(total) = 0.95052E-02 rms(broyden)= 0.94378E-02
rms(prec ) = 0.11240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.6807 2.5087 2.5087 1.7021 1.0259 1.0259 0.9757 0.9757 0.5541 0.5541
0.7509 0.7509 0.3794 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38073.68123741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82741981
PAW double counting = 35009.27902139 -34339.76830157
entropy T*S EENTRO = -0.03227518
eigenvalues EBANDS = -2604.88220550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76233988 eV
energy without entropy = -443.73006470 energy(sigma->0) = -443.75158149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2774438E-02 (-0.7032451E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1757398 magnetization
Broyden mixing:
rms(total) = 0.10913E-01 rms(broyden)= 0.10903E-01
rms(prec ) = 0.12364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
3.4817 2.5048 1.9579 1.6464 1.1028 1.1028 0.9585 0.9585 0.8996 0.8362
0.8362 0.5542 0.5542 0.3793 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38072.86951684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82728702
PAW double counting = 35006.02125179 -34336.51175780
entropy T*S EENTRO = -0.03227224
eigenvalues EBANDS = -2605.69534482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76511432 eV
energy without entropy = -443.73284208 energy(sigma->0) = -443.75435691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7638730E-03 (-0.6161775E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1805548 magnetization
Broyden mixing:
rms(total) = 0.45429E-02 rms(broyden)= 0.43948E-02
rms(prec ) = 0.52762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.9854 2.6349 2.6349 1.2809 1.2809 1.1188 1.1188 0.9328 0.9328 0.8833
0.5544 0.5544 0.7341 0.7341 0.3793 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38072.54173613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82391067
PAW double counting = 34999.19848982 -34329.68778764
entropy T*S EENTRO = -0.03379441
eigenvalues EBANDS = -2606.02019907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76587819 eV
energy without entropy = -443.73208378 energy(sigma->0) = -443.75461339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2319095E-03 (-0.1286229E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1791200 magnetization
Broyden mixing:
rms(total) = 0.27597E-02 rms(broyden)= 0.27411E-02
rms(prec ) = 0.31935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
4.5615 2.4329 2.4329 1.4422 1.4422 1.1871 1.1871 0.9921 0.9921 0.9780
0.5542 0.5542 0.8366 0.7842 0.7842 0.3793 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38072.41167137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82490323
PAW double counting = 35002.88560705 -34333.37559807
entropy T*S EENTRO = -0.03296857
eigenvalues EBANDS = -2606.15162094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76611010 eV
energy without entropy = -443.73314153 energy(sigma->0) = -443.75512058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6556504E-03 (-0.1082529E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1795791 magnetization
Broyden mixing:
rms(total) = 0.12911E-02 rms(broyden)= 0.12898E-02
rms(prec ) = 0.14868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
5.2440 2.7420 2.3252 1.6885 1.6885 1.1792 1.1792 1.1748 0.5542 0.5542
0.9359 0.9359 0.8131 0.8131 0.8221 0.8221 0.3793 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.98866134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82086131
PAW double counting = 34999.72966657 -34330.21763914
entropy T*S EENTRO = -0.03306147
eigenvalues EBANDS = -2606.57317024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76676575 eV
energy without entropy = -443.73370428 energy(sigma->0) = -443.75574526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2752517E-03 (-0.5154780E-05)
number of electron 325.9999801 magnetization
augmentation part 9.1804312 magnetization
Broyden mixing:
rms(total) = 0.13145E-02 rms(broyden)= 0.13093E-02
rms(prec ) = 0.14684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
6.6178 2.5327 2.3752 2.3752 1.3360 1.3360 1.0017 1.0017 1.0893 1.0893
0.9615 0.9615 0.5542 0.5542 0.7926 0.7926 0.7676 0.3793 0.5291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.67900246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81470572
PAW double counting = 34999.47315697 -34329.95971502
entropy T*S EENTRO = -0.03316807
eigenvalues EBANDS = -2606.87825673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76704100 eV
energy without entropy = -443.73387294 energy(sigma->0) = -443.75598498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1006734E-03 (-0.2695065E-05)
number of electron 325.9999801 magnetization
augmentation part 9.1794050 magnetization
Broyden mixing:
rms(total) = 0.20036E-02 rms(broyden)= 0.19891E-02
rms(prec ) = 0.22865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
6.8993 2.5894 2.5894 1.8619 1.4661 1.0971 1.0971 1.2576 1.2576 1.2538
0.9424 0.9424 0.5542 0.5542 0.3793 0.7546 0.7546 0.7497 0.7497 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.55876955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81582354
PAW double counting = 35000.74428909 -34331.23099330
entropy T*S EENTRO = -0.03289522
eigenvalues EBANDS = -2606.99983480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76714168 eV
energy without entropy = -443.73424646 energy(sigma->0) = -443.75617660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2301463E-04 (-0.9607167E-06)
number of electron 325.9999801 magnetization
augmentation part 9.1794485 magnetization
Broyden mixing:
rms(total) = 0.13027E-02 rms(broyden)= 0.13024E-02
rms(prec ) = 0.14926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
7.0487 2.7457 2.2103 2.2103 1.5233 1.5233 1.1283 1.1283 1.0267 1.0267
0.8798 0.8798 0.5542 0.5542 0.8386 0.8386 0.8488 0.8488 0.3793 0.7394
0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.52160756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81576218
PAW double counting = 35001.28414854 -34331.77112677
entropy T*S EENTRO = -0.03299756
eigenvalues EBANDS = -2607.03658209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76716469 eV
energy without entropy = -443.73416713 energy(sigma->0) = -443.75616550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1110117E-04 (-0.3465310E-06)
number of electron 325.9999801 magnetization
augmentation part 9.1796899 magnetization
Broyden mixing:
rms(total) = 0.60643E-03 rms(broyden)= 0.60224E-03
rms(prec ) = 0.69829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
7.3745 2.9258 2.4649 1.8120 1.8120 1.7490 1.7490 1.0280 1.0280 1.0751
1.0751 0.5542 0.5542 0.9293 0.9293 0.8712 0.7899 0.7899 0.8011 0.8011
0.3793 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.49448658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81530971
PAW double counting = 35000.71789389 -34331.20481211
entropy T*S EENTRO = -0.03310251
eigenvalues EBANDS = -2607.06321676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76717579 eV
energy without entropy = -443.73407328 energy(sigma->0) = -443.75614162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3157067E-04 (-0.4471633E-06)
number of electron 325.9999801 magnetization
augmentation part 9.1798326 magnetization
Broyden mixing:
rms(total) = 0.32376E-03 rms(broyden)= 0.32020E-03
rms(prec ) = 0.35776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
7.4381 3.1498 2.4726 1.7060 1.7060 1.8372 1.8372 1.0478 1.0478 1.0924
1.0924 1.0075 1.0075 0.5542 0.5542 0.3793 0.8675 0.8675 0.7922 0.7922
0.5292 0.7897 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.42303630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81474314
PAW double counting = 35000.91156378 -34331.39858532
entropy T*S EENTRO = -0.03314650
eigenvalues EBANDS = -2607.13398474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76720736 eV
energy without entropy = -443.73406086 energy(sigma->0) = -443.75615853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8566971E-05 (-0.1741988E-06)
number of electron 325.9999801 magnetization
augmentation part 9.1798326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.61336437
-Hartree energ DENC = -38071.40235631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81468006
PAW double counting = 35001.14433934 -34331.63142173
entropy T*S EENTRO = -0.03315895
eigenvalues EBANDS = -2607.15453691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76721593 eV
energy without entropy = -443.73405698 energy(sigma->0) = -443.75616295
--------------------------------------------------------------------------------------------------------
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 -89.6801 2 -89.7210 3 -89.6783 4 -89.7017 5 -89.9155
6 -89.8748 7 -89.5647 8 -90.0207 9 -89.5808 10 -90.0140
11 -91.0907 12 -89.6507 13 -89.7116 14 -89.6696 15 -89.7762
16 -89.8211 17 -89.8328 18 -89.6963 19 -90.0075 20 -89.6957
21 -90.0183 22 -89.6769 23 -89.7371 24 -89.6794 25 -89.6837
26 -90.0740 27 -89.9530 28 -89.5541 29 -90.0251 30 -89.5978
31 -90.0172 32 -89.6561 33 -89.7113 34 -89.6631 35 -89.7608
36 -89.8202 37 -90.0884 38 -89.7396 39 -90.0067 40 -89.7563
41 -90.0210 42 -90.9401 43 -77.0053 44 -76.7148 45 -76.8116
46 -76.8112 47 -76.6233 48 -76.6630 49 -76.8105 50 -76.8120
51 -76.5569 52 -76.7705 53 -76.8049 54 -76.8109 55 -76.6416
56 -76.8659 57 -76.8121 58 -76.8079 59 -39.8987 60 -40.1171
61 -40.1470 62 -39.8030 63 -40.0525 64 -40.1435 65 -40.1181
66 -40.4683 67 -39.8994 68 -40.1276 69 -40.1439 70 -39.8073
71 -40.1448 72 -40.1140 73 -36.6961 74 -70.0485 75 -81.1731
76 -80.7108 77 -80.9846 78 -81.0657 79 -77.2555 80 -80.1007
E-fermi : -0.6274 XC(G=0): -5.5263 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.4813 2.00000
3 -25.0186 2.00000
4 -24.7689 2.00000
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144 -2.2026 2.00000
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160 -1.2799 2.00004
161 -1.0677 2.00791
162 -0.7912 1.98945
163 -0.5664 0.50957
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166 0.7702 -0.00000
167 0.7780 -0.00000
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177 1.3619 -0.00000
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181 1.8187 -0.00000
182 1.8301 -0.00000
183 2.1953 -0.00000
184 2.2056 -0.00000
185 2.2802 -0.00000
186 2.3180 -0.00000
187 2.3660 -0.00000
188 2.4164 -0.00000
189 2.5364 -0.00000
190 2.5652 -0.00000
191 2.5967 -0.00000
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197 2.9540 -0.00000
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200 3.2499 -0.00000
201 3.2881 -0.00000
202 3.3108 -0.00000
203 3.3320 -0.00000
204 3.3524 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.4836 2.00000
3 -25.0183 2.00000
4 -24.7677 2.00000
5 -23.4300 2.00000
6 -21.3916 2.00000
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8 -21.3650 2.00000
9 -21.3582 2.00000
10 -21.3569 2.00000
11 -21.3243 2.00000
12 -21.0628 2.00000
13 -20.9098 2.00000
14 -20.8824 2.00000
15 -20.8586 2.00000
16 -20.7851 2.00000
17 -20.6994 2.00000
18 -20.6971 2.00000
19 -20.6603 2.00000
20 -20.6571 2.00000
21 -20.5000 2.00000
22 -20.4822 2.00000
23 -16.4934 2.00000
24 -11.7010 2.00000
25 -11.6872 2.00000
26 -11.1219 2.00000
27 -11.0925 2.00000
28 -11.0014 2.00000
29 -10.8326 2.00000
30 -10.6989 2.00000
31 -10.6932 2.00000
32 -10.6873 2.00000
33 -10.5903 2.00000
34 -10.4946 2.00000
35 -10.4559 2.00000
36 -10.2744 2.00000
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38 -10.1733 2.00000
39 -10.1547 2.00000
40 -9.8428 2.00000
41 -9.6934 2.00000
42 -9.6722 2.00000
43 -9.5041 2.00000
44 -9.4715 2.00000
45 -9.4066 2.00000
46 -9.3182 2.00000
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49 -9.2276 2.00000
50 -8.9180 2.00000
51 -8.5797 2.00000
52 -8.5513 2.00000
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55 -8.2807 2.00000
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70 -6.7510 2.00000
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100 -4.9806 2.00000
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144 -2.7588 2.00000
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148 -2.1866 2.00000
149 -2.1746 2.00000
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k-point 3 : 0.0000 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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total augmentation occupancy 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 29377.57467-34942.14241 28957.11560 195.76748 -91.95708 28.87024
Hartree 33816.53199-28629.62845 32884.34366 109.66884 -45.95992 34.78448
E(xc) -1328.32761 -1329.58473 -1327.40894 0.32000 -0.09793 -0.16169
Local -67462.46503 59307.05779-66061.20702 -301.79871 125.18612 -73.38449
n-local 893.85254 912.42426 911.52365 0.43213 -2.76000 2.23896
augment -22.54744 -20.65359 -25.12009 -0.32117 1.44716 1.55930
Kinetic 4581.32944 4537.87324 4498.55786 -3.46301 14.51796 4.72149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5052059 -20.0972357 -17.6386345 0.6055635 0.3762969 -1.3717099
in kB 0.3848442 -15.3092139 -13.4363567 0.4612923 0.2866469 -1.0449099
external PRESSURE = -9.4535755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.527E+01 0.883E+00 0.464E+01 -.908E-05 0.288E-03 0.309E-05
-.321E+02 -.119E+03 0.212E+02 0.374E+02 0.125E+03 -.214E+02 -.536E+01 -.609E+01 0.904E-02 0.432E-03 0.327E-03 0.182E-03
0.377E+02 -.838E+02 0.282E+02 -.430E+02 0.847E+02 -.325E+02 0.519E+01 -.975E+00 0.430E+01 -.372E-03 -.166E-03 -.489E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 -.379E-05 0.277E-03 -.384E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.566E-04 0.607E-04 0.333E-04
0.334E+02 -.842E+02 -.329E+02 -.383E+02 0.851E+02 0.373E+02 0.493E+01 -.902E+00 -.442E+01 0.806E-04 -.282E-03 -.362E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.476E-04 0.678E-04 0.152E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 -.677E-05 0.288E-03 -.113E-04
0.564E+01 -.903E+02 -.787E+01 -.604E+01 0.913E+02 0.814E+01 -.234E+00 0.241E+01 0.533E+00 -.102E-03 0.712E-03 0.140E-03
0.388E+02 -.505E+03 -.982E+02 -.474E+02 0.516E+03 0.105E+03 0.862E+01 -.108E+02 -.610E+01 -.538E-03 0.173E-03 0.645E-03
-.224E+03 -.783E+03 -.735E+02 0.269E+03 0.798E+03 0.666E+02 -.450E+02 -.149E+02 0.671E+01 0.340E-03 -.113E-02 0.115E-03
0.766E+02 -.779E+03 0.378E+03 -.823E+02 0.802E+03 -.422E+03 0.553E+01 -.237E+02 0.426E+02 0.199E-03 -.152E-03 0.483E-03
0.535E+02 -.794E+03 -.335E+03 -.659E+02 0.811E+03 0.380E+03 0.123E+02 -.166E+02 -.449E+02 -.263E-03 -.118E-02 -.265E-03
0.214E+03 -.745E+03 -.929E+01 -.249E+03 0.757E+03 0.196E+02 0.341E+02 -.121E+02 -.983E+01 -.327E-04 -.659E-03 0.642E-03
0.383E+02 -.831E+03 -.684E+02 -.412E+02 0.862E+03 0.731E+02 0.318E+01 -.342E+02 -.521E+01 -.171E-03 -.255E-03 -.185E-04
-.227E+03 -.846E+03 0.269E+03 0.238E+03 0.859E+03 -.281E+03 -.101E+02 -.135E+02 0.123E+02 0.284E-03 0.140E-02 -.131E-02
-----------------------------------------------------------------------------------------------
-.105E+03 0.462E+02 0.355E+02 -.142E-12 0.318E-11 0.000E+00 0.105E+03 -.462E+02 -.354E+02 -.556E-04 -.596E-02 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78936 0.67990 0.001685 0.001253 0.029099
6.50971 9.75729 4.81578 -0.001889 0.001353 0.004918
0.75717 7.78426 2.08736 0.002124 -0.002497 -0.026384
0.75962 9.70956 3.44385 -0.009577 0.009654 -0.006643
6.57567 13.72778 4.74116 0.038591 -0.145272 -0.163328
0.78971 13.61185 3.31723 -0.030430 0.009337 0.034633
6.49526 11.61919 0.71758 -0.020032 0.047869 0.016187
6.47749 5.81656 4.79132 -0.000086 0.001018 -0.022503
0.76012 11.61137 2.08370 0.011997 -0.004816 -0.023071
0.72899 5.79789 3.40179 0.000080 -0.004045 0.022254
2.63252 16.60586 5.65416 -1.389813 0.895033 -0.061470
6.50853 7.80035 6.12113 0.002561 -0.000487 0.025981
6.50845 9.73010 10.17532 -0.004277 0.011466 0.005600
0.75921 7.82326 7.52346 0.001975 -0.001630 -0.021475
0.76718 9.80972 8.80853 0.001949 -0.007284 -0.010060
6.52776 13.60669 10.29373 -0.056205 -0.078939 -0.130355
0.77993 13.71221 8.90982 -0.230060 -2.348104 1.204737
6.52081 11.75784 6.08123 0.004303 -0.038131 0.025856
6.47742 5.79732 10.21484 0.005801 -0.003352 -0.018967
0.76979 11.79420 7.49071 -0.021129 -0.059973 -0.030828
0.73105 5.82446 8.83245 0.003864 0.001173 0.011674
2.67371 7.78962 0.68119 0.005823 0.001536 0.028064
2.67975 9.74282 4.80861 0.001866 0.012199 -0.019480
4.59012 7.79284 2.08665 0.001468 0.010323 -0.026647
4.59739 9.72026 3.44396 0.003464 0.016465 0.008258
2.69302 13.65247 4.70406 0.005943 -0.131710 -0.229787
4.64361 13.70013 3.37962 0.073383 -0.202335 -0.065802
2.70078 11.61382 0.73577 0.022508 0.048202 0.017041
2.64427 5.80896 4.79022 0.004500 -0.001870 -0.031703
4.60731 11.66352 2.14404 -0.017221 -0.064683 -0.008727
4.56113 5.80551 3.40258 0.003942 -0.001801 0.027117
2.67131 7.79099 6.11974 0.001602 0.011253 0.036703
2.68582 9.73226 10.18053 -0.002227 0.010405 0.009849
4.58929 7.80807 7.51426 0.005945 -0.003470 -0.027055
4.59666 9.78416 8.80149 -0.007408 0.004974 0.017895
2.69597 13.59782 10.31678 -0.046026 -0.069775 -0.133978
4.59467 13.68806 8.89951 -0.000400 -0.064984 0.267879
2.68705 11.72901 6.08713 0.010268 -0.020249 0.079575
2.64647 5.79771 10.21641 0.002716 -0.004063 -0.016719
4.60429 11.76553 7.48953 0.005225 0.030572 -0.033845
4.56152 5.81648 8.83079 0.003111 -0.004904 0.018790
4.59581 16.73071 8.04856 0.382930 -0.309782 0.306700
2.56987 14.97319 5.70933 0.915327 0.279948 -0.360136
0.86337 14.93405 2.27528 0.008816 0.003356 0.067483
2.56145 4.50642 5.86002 0.001842 0.006990 0.002230
0.64402 4.48819 2.34073 -0.001638 -0.001524 -0.004264
2.77845 14.92610 0.50510 0.061573 0.012302 -0.009325
0.87477 15.15716 8.36373 -0.336971 4.625902 -2.571835
2.56130 4.49250 0.44507 -0.001971 -0.005183 0.004042
0.64709 4.54094 7.74054 -0.002396 -0.002633 -0.006745
6.60893 15.01756 5.76924 -0.132548 0.136024 0.166907
4.72522 14.95260 2.26065 -0.073086 0.112060 0.208298
6.39172 4.51691 5.86442 -0.000093 0.000530 0.000753
4.47843 4.49715 2.33966 -0.000754 0.002136 -0.002905
6.60556 14.94073 0.47708 0.054375 0.010855 -0.028091
4.54903 15.10594 8.04462 -0.125170 -0.117689 -0.059424
6.39350 4.49236 0.44381 -0.002194 -0.001898 0.003793
4.47678 4.52900 7.74379 -0.000811 -0.003934 -0.005928
0.09662 15.04239 1.62554 -0.013927 -0.026203 -0.009989
7.15190 4.43390 6.51678 0.002705 0.001473 -0.000687
1.40247 4.39869 1.68884 0.002892 0.000969 -0.000254
2.01224 15.03931 1.15676 -0.013765 -0.019311 -0.023235
0.54161 15.90858 7.72613 0.730905 -2.005445 1.487422
7.15156 4.40279 1.09649 0.001827 -0.000491 -0.003062
1.40900 4.44758 7.09138 0.000770 -0.000342 0.001619
7.27266 15.73640 5.74646 0.009268 0.003675 -0.219541
3.94113 15.06203 1.63115 -0.038638 -0.036566 -0.037013
3.32026 4.42230 6.51341 0.005072 0.000659 -0.001548
5.23670 4.40679 1.68748 0.001617 0.001472 0.000829
5.84638 15.04026 1.14109 -0.005478 -0.006378 -0.025459
3.32014 4.40390 1.09680 0.000016 0.001745 -0.000808
5.23784 4.44165 7.09268 0.003273 -0.002311 -0.000231
3.41892 18.86406 6.99735 -0.639844 3.334362 0.806971
3.52792 17.39400 6.87761 0.057139 0.065036 0.364695
6.10011 17.16341 7.81830 0.366061 0.232474 -0.177007
2.43679 17.26151 4.22101 -0.196631 -0.762104 -0.697312
4.19650 17.23538 9.49798 -0.184196 0.133047 0.087294
1.09700 16.85824 6.16522 -0.767947 0.130424 0.491279
3.31544 19.99839 7.18828 0.341892 -3.339292 -0.509388
4.27571 17.99631 5.37844 1.199844 -0.314062 -0.029410
-----------------------------------------------------------------------------------
total drift: 0.062344 0.028556 0.082722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7672159290 eV
energy without entropy= -443.7340569833 energy(sigma->0) = -443.75616295
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.925 0.167 1.795
6 0.708 0.930 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.934 0.475 2.033
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.921 0.150 1.783
17 0.706 0.953 0.226 1.885
18 0.726 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.149 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.920 0.160 1.787
27 0.709 0.920 0.151 1.780
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.931 0.058 1.715
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.921 0.151 1.784
37 0.705 0.906 0.161 1.772
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.969 0.501 2.100
43 1.243 2.958 0.006 4.207
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.192
48 1.230 2.985 0.007 4.222
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.242 2.951 0.009 4.202
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.973 0.005 4.214
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 0.124 0.004 0.000 0.129
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.104 0.004 0.000 0.108
74 1.018 2.053 0.010 3.081
75 1.473 3.757 0.006 5.236
76 1.477 3.751 0.006 5.234
77 1.475 3.749 0.006 5.230
78 1.470 3.764 0.005 5.239
79 1.475 3.684 0.003 5.162
80 1.501 3.606 0.003 5.110
--------------------------------------------------
tot 61.78 110.41 5.07 177.26
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 824.854
User time (sec): 823.130
System time (sec): 1.724
Elapsed time (sec): 824.933
Maximum memory used (kb): 1579184.
Average memory used (kb): N/A
Minor page faults: 178560
Major page faults: 0
Voluntary context switches: 8981