./iterations/neb0_image01_iter22_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 13:01:58
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 30 2.35 5 2.36 26 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.365 0.594 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.743- 63 0.99 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.622 0.739- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.471 0.684 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.392 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.65
80 0.579 0.796 0.565- 79 1.65
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)
0.847824490 0.306658500 0.063391510
0.848066400 0.385015850 0.444777790
0.097676370 0.306689590 0.193237610
0.097980320 0.382915390 0.318056120
0.853636120 0.540748770 0.434905560
0.103299430 0.537098990 0.308592790
0.849148180 0.457920770 0.065074970
0.844201830 0.228845410 0.441996140
0.099085150 0.458118610 0.193094050
0.094252310 0.228199170 0.314226070
0.345773580 0.657481040 0.520908490
0.847689110 0.307315180 0.564204480
0.849051480 0.383034400 0.939011640
0.097772640 0.307383530 0.693163520
0.098915130 0.385265940 0.811931950
0.849000300 0.536673350 0.949147580
0.097871820 0.540847390 0.822471720
0.849709030 0.463849080 0.562865760
0.844149650 0.228093200 0.942771870
0.098631460 0.463907820 0.693142560
0.094154420 0.228872080 0.814973420
0.347602340 0.306615290 0.063413260
0.348386940 0.384782800 0.444426430
0.597685800 0.306553770 0.193020430
0.598478640 0.382765790 0.317704560
0.355472240 0.539342560 0.433595890
0.605332220 0.536861030 0.307140620
0.348750180 0.457844020 0.065541640
0.344365890 0.228748280 0.441951790
0.599506920 0.457901080 0.192561900
0.594302630 0.228066700 0.313989920
0.347810500 0.307187640 0.564231360
0.348446810 0.383017600 0.939253030
0.597799300 0.307385290 0.693293430
0.598747100 0.385187430 0.812541720
0.347499510 0.536511990 0.950021900
0.596775920 0.539262320 0.824169210
0.349197090 0.463254920 0.563756670
0.343990910 0.228049750 0.942847390
0.599629660 0.463613980 0.692720150
0.594084310 0.228858280 0.815112140
0.604814190 0.658184170 0.741165390
0.364529600 0.593614580 0.517989670
0.111430060 0.589509620 0.212902730
0.333357890 0.177628500 0.541587410
0.083175640 0.176553990 0.216038530
0.360722990 0.588553620 0.046021140
0.112824960 0.595960150 0.742545690
0.333140160 0.176431410 0.041102780
0.083379860 0.177866110 0.715001270
0.842585330 0.595782000 0.517115460
0.613548740 0.588753270 0.210339200
0.833336520 0.177785350 0.541802460
0.583370830 0.176387870 0.215889980
0.862077810 0.589081390 0.044376650
0.591042000 0.594192240 0.742651460
0.833393220 0.176496010 0.041091490
0.583298170 0.177889860 0.715044000
0.011796660 0.593078510 0.152596880
0.932584330 0.174526750 0.601996390
0.182172630 0.173092640 0.155881180
0.261262940 0.593125540 0.106021110
0.016254460 0.621834000 0.739407880
0.932261160 0.173153850 0.101425080
0.182672890 0.174537530 0.654895500
0.939835700 0.620793620 0.518656870
0.512519370 0.592812360 0.151225480
0.432510630 0.174360630 0.601830900
0.682263470 0.172983660 0.155608320
0.762147220 0.593090570 0.104573590
0.432159760 0.173003840 0.101270300
0.682611530 0.174619060 0.654919220
0.458156320 0.725034310 0.640119360
0.470906960 0.684223490 0.632922240
0.808005740 0.672205180 0.721218310
0.391921300 0.679886880 0.387344500
0.561687760 0.681093750 0.875009070
0.140478110 0.670702750 0.538059380
0.420897870 0.793357010 0.668169010
0.579153760 0.795503600 0.565196430
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)
0.84782449 0.30665850 0.06339151
0.84806640 0.38501585 0.44477779
0.09767637 0.30668959 0.19323761
0.09798032 0.38291539 0.31805612
0.85363612 0.54074877 0.43490556
0.10329943 0.53709899 0.30859279
0.84914818 0.45792077 0.06507497
0.84420183 0.22884541 0.44199614
0.09908515 0.45811861 0.19309405
0.09425231 0.22819917 0.31422607
0.34577358 0.65748104 0.52090849
0.84768911 0.30731518 0.56420448
0.84905148 0.38303440 0.93901164
0.09777264 0.30738353 0.69316352
0.09891513 0.38526594 0.81193195
0.84900030 0.53667335 0.94914758
0.09787182 0.54084739 0.82247172
0.84970903 0.46384908 0.56286576
0.84414965 0.22809320 0.94277187
0.09863146 0.46390782 0.69314256
0.09415442 0.22887208 0.81497342
0.34760234 0.30661529 0.06341326
0.34838694 0.38478280 0.44442643
0.59768580 0.30655377 0.19302043
0.59847864 0.38276579 0.31770456
0.35547224 0.53934256 0.43359589
0.60533222 0.53686103 0.30714062
0.34875018 0.45784402 0.06554164
0.34436589 0.22874828 0.44195179
0.59950692 0.45790108 0.19256190
0.59430263 0.22806670 0.31398992
0.34781050 0.30718764 0.56423136
0.34844681 0.38301760 0.93925303
0.59779930 0.30738529 0.69329343
0.59874710 0.38518743 0.81254172
0.34749951 0.53651199 0.95002190
0.59677592 0.53926232 0.82416921
0.34919709 0.46325492 0.56375667
0.34399091 0.22804975 0.94284739
0.59962966 0.46361398 0.69272015
0.59408431 0.22885828 0.81511214
0.60481419 0.65818417 0.74116539
0.36452960 0.59361458 0.51798967
0.11143006 0.58950962 0.21290273
0.33335789 0.17762850 0.54158741
0.08317564 0.17655399 0.21603853
0.36072299 0.58855362 0.04602114
0.11282496 0.59596015 0.74254569
0.33314016 0.17643141 0.04110278
0.08337986 0.17786611 0.71500127
0.84258533 0.59578200 0.51711546
0.61354874 0.58875327 0.21033920
0.83333652 0.17778535 0.54180246
0.58337083 0.17638787 0.21588998
0.86207781 0.58908139 0.04437665
0.59104200 0.59419224 0.74265146
0.83339322 0.17649601 0.04109149
0.58329817 0.17788986 0.71504400
0.01179666 0.59307851 0.15259688
0.93258433 0.17452675 0.60199639
0.18217263 0.17309264 0.15588118
0.26126294 0.59312554 0.10602111
0.01625446 0.62183400 0.73940788
0.93226116 0.17315385 0.10142508
0.18267289 0.17453753 0.65489550
0.93983570 0.62079362 0.51865687
0.51251937 0.59281236 0.15122548
0.43251063 0.17436063 0.60183090
0.68226347 0.17298366 0.15560832
0.76214722 0.59309057 0.10457359
0.43215976 0.17300384 0.10127030
0.68261153 0.17461906 0.65491922
0.45815632 0.72503431 0.64011936
0.47090696 0.68422349 0.63292224
0.80800574 0.67220518 0.72121831
0.39192130 0.67988688 0.38734450
0.56168776 0.68109375 0.87500907
0.14047811 0.67070275 0.53805938
0.42089787 0.79335701 0.66816901
0.57915376 0.79550360 0.56519643
position of ions in cartesian coordinates (Angst):
6.49696385 7.76649450 0.68699028
6.49881763 9.75098842 4.82017255
0.74850379 7.76728189 2.09416622
0.75083299 9.69779175 3.44685687
6.54149895 13.69511150 4.71318463
0.79159386 13.60267644 3.34430030
6.50710742 11.59739301 0.70523437
6.46920304 5.79578462 4.79002709
0.75929941 11.60240354 2.09261042
0.72226488 5.77941782 3.40534962
2.64969752 16.65149632 5.64522074
6.49592642 7.78312571 6.11443064
6.50636640 9.70080582 10.17631329
0.74924152 7.78485676 7.51199329
0.75799653 9.75732225 8.79911764
6.50597420 13.59189660 10.28615910
0.75000154 13.69760917 8.91333987
6.51140527 11.74753457 6.09992259
6.46880318 5.77673400 10.21706388
0.75582274 11.74902223 7.51176614
0.72151474 5.79646007 8.83207885
2.66371149 7.76540016 0.68722599
2.66972396 9.74508615 4.81636477
4.58012605 7.76384209 2.09181259
4.58620167 9.69400295 3.44304692
2.72401932 13.65949754 4.69899139
4.63872134 13.59664982 3.32856276
2.67250750 11.59544922 0.71029179
2.63891025 5.79332469 4.78954646
4.59408148 11.59689433 2.08684338
4.55420048 5.77606286 3.40279040
2.66530664 7.77989561 6.11472195
2.67018275 9.70038034 10.17892929
4.58099582 7.78490133 7.51340116
4.58825890 9.75533389 8.80572588
2.66292350 13.58780996 10.29563434
4.57315355 13.65746537 8.93173601
2.67593222 11.73248675 6.10957761
2.63603674 5.77563358 10.21788231
4.59502205 11.74158038 7.50718837
4.55252748 5.79611057 8.83358219
4.63475162 16.66930393 8.03220203
2.79342678 15.03400158 5.61358873
0.85389969 14.93003854 2.30728224
2.55455485 4.49865492 5.86932357
0.63738325 4.47144166 2.34126572
2.76425634 14.90582669 0.49874306
0.86458895 15.09340595 8.04716070
2.55288636 4.46833718 0.44544151
0.63894821 4.50467268 7.74865466
6.45681564 15.08889409 5.60411469
4.70168535 14.91088307 2.27950060
6.38594109 4.50262733 5.87165413
4.47042901 4.46723447 2.33965584
6.60618847 14.91919310 0.48092129
4.52921395 15.04863151 8.04830696
6.38637558 4.46997325 0.44531916
4.46987221 4.50527417 7.74911774
0.09039899 15.02042496 1.65373206
7.14648698 4.42009938 6.52399140
1.39600708 4.38377882 1.68932488
2.00208404 15.02161605 1.14897833
0.12455955 15.74869225 8.01315544
7.14401050 4.38532904 1.09916996
1.39984062 4.42037239 7.09727281
7.20205495 15.72234338 5.62081935
3.92748718 15.01368439 1.63886985
3.31437221 4.41589219 6.52219794
5.22825320 4.38101877 1.68636782
5.84041036 15.02073039 1.13329118
3.31168346 4.38152985 1.09749257
5.23092042 4.42243724 7.09752987
3.51089770 18.36236394 6.93713994
3.60860713 17.32878095 6.85914287
6.19182879 17.02440283 7.81603034
3.00333211 17.21895110 4.19775306
4.30426947 17.24951653 9.48270079
1.07649780 16.98635199 5.83108940
3.22538247 20.09271831 7.24112129
4.43811318 20.14708327 6.12518066
--------------------------------------------------------------------------------------------------------
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 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2365
Maximum index for augmentation-charges 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 : 1704
total energy-change (2. order) : 0.2088235E+04 (-0.1160656E+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 = 21711.32739940
-Hartree energ DENC = -35894.71020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66115364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00337853
eigenvalues EBANDS = -538.13409227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.23498246 eV
energy without entropy = 2088.23160393 energy(sigma->0) = 2088.23385628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229495E+04 (-0.2142043E+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 = 21711.32739940
-Hartree energ DENC = -35894.71020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66115364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660350
eigenvalues EBANDS = -2767.63256320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26026349 eV
energy without entropy = -141.26686699 energy(sigma->0) = -141.26246466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3207933E+03 (-0.3168023E+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 = 21711.32739940
-Hartree energ DENC = -35894.71020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66115364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02856199
eigenvalues EBANDS = -3088.39066456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.05353035 eV
energy without entropy = -462.02496836 energy(sigma->0) = -462.04400969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1364184E+02 (-0.1348596E+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 = 21711.32739940
-Hartree energ DENC = -35894.71020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66115364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02953375
eigenvalues EBANDS = -3102.03152854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.69536609 eV
energy without entropy = -475.66583234 energy(sigma->0) = -475.68552150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.4839430E+00 (-0.4835855E+00)
number of electron 325.9999899 magnetization
augmentation part 12.3528575 magnetization
Broyden mixing:
rms(total) = 0.43423E+01 rms(broyden)= 0.43392E+01
rms(prec ) = 0.45478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -35894.71020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66115364
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02986457
eigenvalues EBANDS = -3102.51514073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.17930910 eV
energy without entropy = -476.14944453 energy(sigma->0) = -476.16935424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1911919E+02 (-0.1960860E+02)
number of electron 325.9999903 magnetization
augmentation part 7.8788213 magnetization
Broyden mixing:
rms(total) = 0.41089E+01 rms(broyden)= 0.41070E+01
rms(prec ) = 0.45068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36278.30921572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01267922
PAW double counting = 19964.49485530 -19296.11865645
entropy T*S EENTRO = 0.02234779
eigenvalues EBANDS = -2720.37140098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.06011723 eV
energy without entropy = -457.08246502 energy(sigma->0) = -457.06756649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4785773E+01 (-0.4188842E+01)
number of electron 325.9999928 magnetization
augmentation part 9.6009178 magnetization
Broyden mixing:
rms(total) = 0.21948E+01 rms(broyden)= 0.21923E+01
rms(prec ) = 0.23357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1614 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36321.53859872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38892659
PAW double counting = 23595.51894556 -22925.09270016
entropy T*S EENTRO = -0.02436630
eigenvalues EBANDS = -2672.73582503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.27434445 eV
energy without entropy = -452.24997815 energy(sigma->0) = -452.26622235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6869108E+01 (-0.9555369E+00)
number of electron 325.9999917 magnetization
augmentation part 9.3106630 magnetization
Broyden mixing:
rms(total) = 0.10469E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
0.3765 0.9417 1.5966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36364.58939964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23133488
PAW double counting = 29091.58002803 -28422.09022844
entropy T*S EENTRO = -0.06825360
eigenvalues EBANDS = -2626.67799120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40523637 eV
energy without entropy = -445.33698277 energy(sigma->0) = -445.38248517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2422359E+00 (-0.6740880E+00)
number of electron 325.9999898 magnetization
augmentation part 8.9654649 magnetization
Broyden mixing:
rms(total) = 0.88943E+00 rms(broyden)= 0.88371E+00
rms(prec ) = 0.92051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
1.6346 0.3952 0.9329 0.6711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36392.25576842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37708833
PAW double counting = 33230.00210846 -32560.98657620
entropy T*S EENTRO = 0.00328562
eigenvalues EBANDS = -2602.51241186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16300046 eV
energy without entropy = -445.16628607 energy(sigma->0) = -445.16409566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7135611E+00 (-0.7340033E-01)
number of electron 325.9999906 magnetization
augmentation part 9.0001777 magnetization
Broyden mixing:
rms(total) = 0.55828E+00 rms(broyden)= 0.55751E+00
rms(prec ) = 0.58427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
1.9244 1.9244 1.0011 0.3872 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36402.46176521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15538078
PAW double counting = 33895.40857213 -33226.18201804
entropy T*S EENTRO = -0.00276672
eigenvalues EBANDS = -2592.57611587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44943932 eV
energy without entropy = -444.44667260 energy(sigma->0) = -444.44851708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2043676E+01 (-0.2120670E+01)
number of electron 325.9999927 magnetization
augmentation part 9.7409833 magnetization
Broyden mixing:
rms(total) = 0.13688E+01 rms(broyden)= 0.13590E+01
rms(prec ) = 0.15002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
2.2215 1.0667 1.0667 0.3659 0.5261 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36424.01243780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24813031
PAW double counting = 34639.36098395 -33969.62042543
entropy T*S EENTRO = -0.00537623
eigenvalues EBANDS = -2574.67326383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.49311542 eV
energy without entropy = -446.48773919 energy(sigma->0) = -446.49132335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2255346E+01 (-0.7406476E-01)
number of electron 325.9999912 magnetization
augmentation part 9.2584648 magnetization
Broyden mixing:
rms(total) = 0.22442E+00 rms(broyden)= 0.20986E+00
rms(prec ) = 0.23881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
2.3443 1.0366 1.0366 0.8902 0.3700 0.5415 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36420.07699687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95232631
PAW double counting = 35078.70562186 -34409.26097599
entropy T*S EENTRO = -0.04350531
eigenvalues EBANDS = -2576.72351333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23776972 eV
energy without entropy = -444.19426440 energy(sigma->0) = -444.22326794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1330005E+00 (-0.2897663E-01)
number of electron 325.9999907 magnetization
augmentation part 9.0879267 magnetization
Broyden mixing:
rms(total) = 0.16548E+00 rms(broyden)= 0.15793E+00
rms(prec ) = 0.16952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
2.2824 2.0389 0.8272 0.8272 0.7097 0.3734 0.5586 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36421.81239603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19719427
PAW double counting = 35216.65154443 -34547.22475333
entropy T*S EENTRO = -0.02663450
eigenvalues EBANDS = -2575.36499868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37077024 eV
energy without entropy = -444.34413574 energy(sigma->0) = -444.36189207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3161958E-01 (-0.2490133E-01)
number of electron 325.9999911 magnetization
augmentation part 9.1995123 magnetization
Broyden mixing:
rms(total) = 0.13692E+00 rms(broyden)= 0.13592E+00
rms(prec ) = 0.15190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.6142 2.6142 1.0478 1.0478 0.7193 0.3752 0.5981 0.5223 0.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36422.40849867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16340552
PAW double counting = 35064.34120005 -34394.78638139
entropy T*S EENTRO = -0.03411452
eigenvalues EBANDS = -2574.88727440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40238981 eV
energy without entropy = -444.36827529 energy(sigma->0) = -444.39101830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1122144E-01 (-0.9681506E-03)
number of electron 325.9999908 magnetization
augmentation part 9.1357631 magnetization
Broyden mixing:
rms(total) = 0.33930E-01 rms(broyden)= 0.30788E-01
rms(prec ) = 0.34651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.5465 2.5465 1.2858 0.9472 0.9472 0.7671 0.3761 0.4975 0.4975 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36421.16419010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17487210
PAW double counting = 34920.36708257 -34250.76315452
entropy T*S EENTRO = -0.02020230
eigenvalues EBANDS = -2576.19484973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39116837 eV
energy without entropy = -444.37096608 energy(sigma->0) = -444.38443427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6593398E-02 (-0.3683522E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1365745 magnetization
Broyden mixing:
rms(total) = 0.23560E-01 rms(broyden)= 0.23476E-01
rms(prec ) = 0.26229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.6345 2.6345 1.6976 1.0059 1.0059 0.9483 0.3760 0.5066 0.5066 0.5965
0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36422.12930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24190289
PAW double counting = 34947.66231958 -34278.07644451
entropy T*S EENTRO = -0.01998836
eigenvalues EBANDS = -2575.28551828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39776177 eV
energy without entropy = -444.37777341 energy(sigma->0) = -444.39109898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2338633E-02 (-0.1738660E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1355904 magnetization
Broyden mixing:
rms(total) = 0.22844E-01 rms(broyden)= 0.22839E-01
rms(prec ) = 0.25149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
3.1222 2.5866 1.6378 1.0446 1.0446 0.8468 0.8468 0.7647 0.3761 0.5036
0.5036 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36422.75506271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27214823
PAW double counting = 34932.02405715 -34262.44573741
entropy T*S EENTRO = -0.02024514
eigenvalues EBANDS = -2574.68453413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40010041 eV
energy without entropy = -444.37985526 energy(sigma->0) = -444.39335202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1283167E-02 (-0.3362901E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1388445 magnetization
Broyden mixing:
rms(total) = 0.17626E-01 rms(broyden)= 0.17623E-01
rms(prec ) = 0.19419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
3.1327 2.4617 2.0929 1.2467 1.2467 1.0276 1.0276 0.8537 0.3761 0.5025
0.5025 0.7085 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36422.90556803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26986563
PAW double counting = 34913.19513061 -34243.61237237
entropy T*S EENTRO = -0.01989458
eigenvalues EBANDS = -2574.53781844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40138357 eV
energy without entropy = -444.38148899 energy(sigma->0) = -444.39475205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2179714E-02 (-0.5590157E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1473916 magnetization
Broyden mixing:
rms(total) = 0.36553E-02 rms(broyden)= 0.31620E-02
rms(prec ) = 0.42455E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
3.6813 2.4117 2.4117 1.0905 1.0905 1.1317 1.0531 1.0531 0.8301 0.3761
0.5028 0.5028 0.6913 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.43085331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27792649
PAW double counting = 34917.82744952 -34248.24816857
entropy T*S EENTRO = -0.01895127
eigenvalues EBANDS = -2574.02023976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40356329 eV
energy without entropy = -444.38461201 energy(sigma->0) = -444.39724620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1666089E-02 (-0.2650473E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1488895 magnetization
Broyden mixing:
rms(total) = 0.54584E-02 rms(broyden)= 0.54310E-02
rms(prec ) = 0.61877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
3.4791 2.4633 2.4633 1.2675 1.2675 1.0383 1.0383 1.0430 0.9930 0.9930
0.3761 0.5028 0.5028 0.5716 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.63758420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28183578
PAW double counting = 34915.76019087 -34246.18174282
entropy T*S EENTRO = -0.01893532
eigenvalues EBANDS = -2573.81826729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40522938 eV
energy without entropy = -444.38629406 energy(sigma->0) = -444.39891760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4476809E-03 (-0.1002055E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1485250 magnetization
Broyden mixing:
rms(total) = 0.40531E-02 rms(broyden)= 0.40526E-02
rms(prec ) = 0.46575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
4.2272 2.5168 2.5168 1.5413 1.5413 1.0446 1.0446 0.9565 0.9565 1.0292
0.3761 0.5028 0.5028 0.8201 0.7043 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.70477739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28172555
PAW double counting = 34921.48843254 -34251.91111233
entropy T*S EENTRO = -0.01896708
eigenvalues EBANDS = -2573.75025195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40567706 eV
energy without entropy = -444.38670997 energy(sigma->0) = -444.39935469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7542379E-03 (-0.7268139E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1469056 magnetization
Broyden mixing:
rms(total) = 0.13766E-02 rms(broyden)= 0.13287E-02
rms(prec ) = 0.15404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
5.2990 2.9213 2.3108 2.3108 1.1127 1.1127 1.1897 1.1897 0.9941 0.9941
0.3761 0.5028 0.5028 0.8121 0.8121 0.7039 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.85300950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28483996
PAW double counting = 34928.05597608 -34258.47899408
entropy T*S EENTRO = -0.01905710
eigenvalues EBANDS = -2573.60546027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40643129 eV
energy without entropy = -444.38737420 energy(sigma->0) = -444.40007893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2526528E-03 (-0.7912083E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1459332 magnetization
Broyden mixing:
rms(total) = 0.12270E-02 rms(broyden)= 0.12096E-02
rms(prec ) = 0.14066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
5.5764 2.9721 2.2974 2.2974 1.1368 1.1368 1.1563 1.1563 0.9340 0.9340
0.3761 0.5028 0.5028 0.8238 0.8238 0.5711 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.88555785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28295440
PAW double counting = 34928.06502451 -34258.48785641
entropy T*S EENTRO = -0.01909281
eigenvalues EBANDS = -2573.57142940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40668395 eV
energy without entropy = -444.38759114 energy(sigma->0) = -444.40031968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3920958E-04 (-0.1286922E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1462994 magnetization
Broyden mixing:
rms(total) = 0.97710E-03 rms(broyden)= 0.97692E-03
rms(prec ) = 0.10891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
6.2434 3.0101 2.3169 2.3169 1.3047 1.3047 0.9514 0.9514 1.0555 1.0555
1.1243 0.3761 0.5028 0.5028 0.9285 0.9285 0.5714 0.7114 0.7788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.86858854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28115242
PAW double counting = 34926.69900093 -34257.12140937
entropy T*S EENTRO = -0.01907961
eigenvalues EBANDS = -2573.58707260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40672316 eV
energy without entropy = -444.38764355 energy(sigma->0) = -444.40036329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5595124E-04 (-0.9417932E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1467483 magnetization
Broyden mixing:
rms(total) = 0.60362E-03 rms(broyden)= 0.60008E-03
rms(prec ) = 0.66102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
6.5747 3.1373 2.4197 1.9407 1.4445 1.4445 1.0216 1.0216 1.1307 1.1307
1.1623 0.9371 0.9371 0.3761 0.5028 0.5028 0.5714 0.7871 0.7871 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.88306419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28097393
PAW double counting = 34926.64456422 -34257.06690228
entropy T*S EENTRO = -0.01906422
eigenvalues EBANDS = -2573.57256017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40677911 eV
energy without entropy = -444.38771489 energy(sigma->0) = -444.40042437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4324805E-04 (-0.1291646E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1470486 magnetization
Broyden mixing:
rms(total) = 0.11300E-02 rms(broyden)= 0.11271E-02
rms(prec ) = 0.12428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
6.8356 3.1956 2.3797 2.1656 1.7357 1.7357 1.1770 1.1770 0.9732 0.9732
1.0224 1.0224 0.3761 0.5028 0.5028 0.9797 0.8745 0.8745 0.5714 0.7179
0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.89809266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28103873
PAW double counting = 34926.46373646 -34256.88628931
entropy T*S EENTRO = -0.01904860
eigenvalues EBANDS = -2573.55744059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40682236 eV
energy without entropy = -444.38777376 energy(sigma->0) = -444.40047282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2198082E-04 (-0.3541333E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1470024 magnetization
Broyden mixing:
rms(total) = 0.86685E-03 rms(broyden)= 0.86666E-03
rms(prec ) = 0.94699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
7.1173 3.2301 2.4881 2.2236 2.2236 1.2918 1.2918 1.0331 1.0331 1.2074
1.2074 1.0107 1.0107 0.3761 0.5028 0.5028 0.5714 0.7062 0.8362 0.8362
0.8149 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.88719519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28030798
PAW double counting = 34925.87441800 -34256.29661909
entropy T*S EENTRO = -0.01905952
eigenvalues EBANDS = -2573.56797013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40684434 eV
energy without entropy = -444.38778482 energy(sigma->0) = -444.40049116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1454017E-04 (-0.1949218E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1467702 magnetization
Broyden mixing:
rms(total) = 0.24236E-03 rms(broyden)= 0.23339E-03
rms(prec ) = 0.25255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
7.1199 3.3186 2.5111 2.1614 2.1614 1.3143 1.3143 1.0393 1.0393 1.1466
1.1466 0.3761 0.9378 0.9378 0.8431 0.8431 0.5028 0.5028 0.8548 0.8548
0.5714 0.6944 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.89410837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28085303
PAW double counting = 34925.80274177 -34256.22512772
entropy T*S EENTRO = -0.01908109
eigenvalues EBANDS = -2573.56141011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40685888 eV
energy without entropy = -444.38777778 energy(sigma->0) = -444.40049851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4187965E-05 (-0.1011967E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1467702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21711.32739940
-Hartree energ DENC = -36423.90326226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28141510
PAW double counting = 34926.30944446 -34256.73202602
entropy T*S EENTRO = -0.01908910
eigenvalues EBANDS = -2573.55261885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40686306 eV
energy without entropy = -444.38777396 energy(sigma->0) = -444.40050003
--------------------------------------------------------------------------------------------------------
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 -89.5995 2 -89.6505 3 -89.6014 4 -89.6172 5 -89.7418
6 -89.7661 7 -89.4857 8 -89.9453 9 -89.4920 10 -89.9373
11 -90.5508 12 -89.5769 13 -89.6171 14 -89.5774 15 -89.6525
16 -89.7396 17 -89.7341 18 -89.5865 19 -89.9356 20 -89.5841
21 -89.9442 22 -89.5982 23 -89.6592 24 -89.5988 25 -89.6131
26 -89.8939 27 -89.7149 28 -89.4607 29 -89.9471 30 -89.4655
31 -89.9376 32 -89.5803 33 -89.6153 34 -89.5815 35 -89.6625
36 -89.6930 37 -89.8791 38 -89.6175 39 -89.9355 40 -89.6195
41 -89.9455 42 -90.5481 43 -76.5947 44 -76.6076 45 -76.7383
46 -76.7435 47 -76.5335 48 -76.3924 49 -76.7424 50 -76.7390
51 -76.3496 52 -76.5488 53 -76.7365 54 -76.7403 55 -76.5734
56 -76.5978 57 -76.7418 58 -76.7372 59 -39.8320 60 -40.0451
61 -40.0788 62 -39.7699 63 -40.1745 64 -40.0747 65 -40.0499
66 -40.2472 67 -39.7379 68 -40.0502 69 -40.0743 70 -39.7466
71 -40.0770 72 -40.0461 73 -38.5768 74 -68.4118 75 -80.9712
76 -80.6074 77 -80.6221 78 -81.0020 79 -79.8204 80 -79.5872
E-fermi : -0.5693 XC(G=0): -5.5628 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2825 2.00000
2 -25.2608 2.00000
3 -24.6645 2.00000
4 -24.6582 2.00000
5 -23.8901 2.00000
6 -21.4804 2.00000
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24 -12.1268 2.00000
25 -11.4565 2.00000
26 -11.1360 2.00000
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29 -10.7391 2.00000
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31 -10.4377 2.00000
32 -10.2404 2.00000
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34 -10.1050 2.00000
35 -10.0886 2.00000
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131 -3.3305 2.00000
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133 -3.2480 2.00000
134 -3.2328 2.00000
135 -3.2195 2.00000
136 -2.9614 2.00000
137 -2.9227 2.00000
138 -2.4794 2.00000
139 -2.4368 2.00000
140 -2.4097 2.00000
141 -2.3288 2.00000
142 -2.2287 2.00000
143 -2.2164 2.00000
144 -2.1329 2.00000
145 -2.1004 2.00000
146 -2.0953 2.00000
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148 -2.0592 2.00000
149 -2.0174 2.00000
150 -2.0069 2.00000
151 -1.9826 2.00000
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153 -1.8704 2.00000
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155 -1.7274 2.00000
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157 -1.5680 2.00000
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159 -1.4230 2.00000
160 -1.2118 2.00005
161 -1.0060 2.00846
162 -0.7513 2.02618
163 -0.4980 0.43671
164 -0.4347 0.09957
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166 0.8642 -0.00000
167 0.8696 -0.00000
168 0.9307 -0.00000
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172 1.1414 -0.00000
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174 1.2279 -0.00000
175 1.2749 -0.00000
176 1.4387 -0.00000
177 1.4535 -0.00000
178 1.6043 -0.00000
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180 1.7992 -0.00000
181 1.9281 -0.00000
182 1.9311 -0.00000
183 2.2980 -0.00000
184 2.3034 -0.00000
185 2.3770 -0.00000
186 2.4530 -0.00000
187 2.4579 -0.00000
188 2.4984 -0.00000
189 2.6256 -0.00000
190 2.6723 -0.00000
191 2.6837 -0.00000
192 2.7146 -0.00000
193 2.7462 -0.00000
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196 3.0408 -0.00000
197 3.0492 -0.00000
198 3.1152 -0.00000
199 3.2133 -0.00000
200 3.3879 -0.00000
201 3.3961 -0.00000
202 3.4011 -0.00000
203 3.4310 -0.00000
204 3.4399 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2752 2.00000
2 -25.2669 2.00000
3 -24.6639 2.00000
4 -24.6579 2.00000
5 -23.8893 2.00000
6 -21.3230 2.00000
7 -21.3213 2.00000
8 -21.2900 2.00000
9 -21.2882 2.00000
10 -21.2177 2.00000
11 -21.1914 2.00000
12 -20.8597 2.00000
13 -20.7465 2.00000
14 -20.6912 2.00000
15 -20.6285 2.00000
16 -20.6263 2.00000
17 -20.6247 2.00000
18 -20.5978 2.00000
19 -20.5884 2.00000
20 -20.5862 2.00000
21 -20.4121 2.00000
22 -20.3717 2.00000
23 -16.4465 2.00000
24 -11.6027 2.00000
25 -11.5910 2.00000
26 -11.0086 2.00000
27 -10.9590 2.00000
28 -10.7989 2.00000
29 -10.7052 2.00000
30 -10.6026 2.00000
31 -10.5856 2.00000
32 -10.5602 2.00000
33 -10.4208 2.00000
34 -10.3588 2.00000
35 -10.2832 2.00000
36 -10.1479 2.00000
37 -10.0815 2.00000
38 -10.0494 2.00000
39 -10.0125 2.00000
40 -9.6174 2.00000
41 -9.5916 2.00000
42 -9.4514 2.00000
43 -9.3932 2.00000
44 -9.3247 2.00000
45 -9.2621 2.00000
46 -9.1594 2.00000
47 -9.1563 2.00000
48 -9.1363 2.00000
49 -9.0907 2.00000
50 -8.5977 2.00000
51 -8.4795 2.00000
52 -8.4262 2.00000
53 -8.2256 2.00000
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55 -8.1391 2.00000
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65 -7.1652 2.00000
66 -7.1493 2.00000
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68 -6.9083 2.00000
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70 -6.6428 2.00000
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73 -6.4176 2.00000
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100 -4.8649 2.00000
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142 -2.8049 2.00000
143 -2.6884 2.00000
144 -2.6461 2.00000
145 -2.4959 2.00000
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147 -2.4161 2.00000
148 -2.2154 2.00000
149 -2.1077 2.00000
150 -2.0985 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 -24.6641 2.00000
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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 27718.75889-33103.11467 27095.61760 47.85238 -43.43252 -156.54368
Hartree 32129.13866-26833.91682 31128.75868 42.07298 -45.21994 -98.25821
E(xc) -1327.77033 -1329.46734 -1327.27924 0.02423 0.05589 -0.19020
Local -64090.20671 55658.06471-62457.54795 -99.63081 89.72535 230.17179
n-local 897.94246 907.58521 907.83520 -1.37437 -0.06665 -0.28010
augment -27.47331 -17.25692 -24.97910 0.43593 0.13037 5.44039
Kinetic 4551.12368 4555.73415 4512.95793 10.54470 -1.64429 18.31048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9300128 -17.8150329 -20.0802215 -0.0749498 -0.4517867 -1.3495285
in kB -2.9937156 -13.5707295 -15.2962532 -0.0570936 -0.3441518 -1.0280130
external PRESSURE = -10.6202327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.353E+02 -.528E+01 0.820E+00 0.466E+01 0.201E-04 -.430E-04 0.360E-04
-.432E+02 -.115E+03 0.169E+02 0.493E+02 0.121E+03 -.166E+02 -.605E+01 -.546E+01 -.288E+00 -.888E-04 0.160E-03 0.888E-04
0.381E+02 -.819E+02 0.301E+02 -.433E+02 0.828E+02 -.345E+02 0.518E+01 -.942E+00 0.441E+01 -.469E-05 0.161E-03 0.787E-06
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.810E+00 -.467E+01 0.124E-04 -.389E-04 0.261E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.471E+01 0.324E-04 -.223E-03 -.825E-04
0.349E+02 -.844E+02 -.331E+02 -.400E+02 0.854E+02 0.375E+02 0.508E+01 -.922E+00 -.445E+01 -.119E-04 0.126E-03 -.351E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 0.246E-04 -.234E-03 0.593E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.353E+02 -.527E+01 0.809E+00 0.466E+01 -.492E-05 -.462E-04 0.512E-04
0.107E+02 -.140E+03 -.822E+01 -.113E+02 0.147E+03 0.872E+01 0.613E+00 -.670E+01 -.495E+00 0.574E-04 0.789E-03 -.292E-05
0.488E+01 -.488E+03 -.418E+01 -.380E+01 0.485E+03 0.345E+01 -.111E+01 0.292E+01 0.835E+00 0.125E-03 0.202E-02 0.218E-05
-.207E+03 -.745E+03 -.523E+02 0.249E+03 0.758E+03 0.455E+02 -.412E+02 -.132E+02 0.688E+01 -.508E-03 0.195E-02 -.529E-03
-.522E+02 -.771E+03 0.323E+03 0.633E+02 0.789E+03 -.366E+03 -.112E+02 -.180E+02 0.431E+02 0.459E-03 0.187E-02 0.103E-02
0.512E+02 -.778E+03 -.324E+03 -.615E+02 0.796E+03 0.367E+03 0.103E+02 -.182E+02 -.432E+02 -.539E-04 0.200E-02 -.117E-02
0.202E+03 -.744E+03 0.555E+02 -.243E+03 0.757E+03 -.497E+02 0.408E+02 -.126E+02 -.588E+01 0.350E-03 0.165E-02 0.627E-03
0.191E+03 -.700E+03 -.188E+03 -.203E+03 0.705E+03 0.198E+03 0.113E+02 -.577E+01 -.105E+02 0.372E-02 0.837E-03 -.258E-02
-.202E+03 -.680E+03 0.204E+03 0.213E+03 0.683E+03 -.215E+03 -.115E+02 -.281E+01 0.106E+02 -.306E-02 0.515E-03 0.300E-02
-----------------------------------------------------------------------------------------------
-.738E+02 0.670E+00 -.503E+00 0.142E-12 -.455E-12 0.853E-13 0.738E+02 -.733E+00 0.488E+00 0.886E-03 0.113E-01 0.389E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49696 7.76649 0.68699 -0.001555 0.000082 0.006144
6.49882 9.75099 4.82017 -0.002933 0.004182 -0.010811
0.74850 7.76728 2.09417 -0.000440 -0.001797 -0.005752
0.75083 9.69779 3.44686 -0.000646 -0.003074 0.007737
6.54150 13.69511 4.71318 -0.015251 -0.071017 -0.046070
0.79159 13.60268 3.34430 0.012857 0.017503 0.042710
6.50711 11.59739 0.70523 0.008716 0.008518 -0.008625
6.46920 5.79578 4.79003 0.002041 0.001193 -0.008732
0.75930 11.60240 2.09261 0.004605 0.009047 -0.001583
0.72226 5.77942 3.40535 -0.000096 0.002358 0.007417
2.64970 16.65150 5.64522 0.076462 0.042779 0.119153
6.49593 7.78313 6.11443 0.001047 -0.003512 0.005743
6.50637 9.70081 10.17631 0.002176 -0.006658 -0.008720
0.74924 7.78486 7.51199 0.001129 -0.004961 -0.009338
0.75800 9.75732 8.79912 -0.000480 0.001764 0.021420
6.50597 13.59190 10.28616 0.042198 0.016906 -0.068977
0.75000 13.69761 8.91334 0.032450 -0.341830 0.168233
6.51141 11.74753 6.09992 0.002737 0.010495 0.008216
6.46880 5.77673 10.21706 0.001942 0.003252 -0.007737
0.75582 11.74902 7.51177 0.000554 0.059916 0.029060
0.72151 5.79646 8.83208 0.001842 -0.002158 0.009372
2.66371 7.76540 0.68723 -0.000331 -0.002269 0.004668
2.66972 9.74509 4.81636 0.001723 0.017812 -0.009431
4.58013 7.76384 2.09181 0.003643 -0.001940 -0.005534
4.58620 9.69400 3.44305 -0.001203 -0.006700 0.010256
2.72402 13.65950 4.69899 0.015020 -0.104011 -0.060929
4.63872 13.59665 3.32856 -0.020783 0.019711 0.039075
2.67251 11.59545 0.71029 -0.001613 0.002988 -0.001186
2.63891 5.79332 4.78955 0.002523 0.003013 -0.008044
4.59408 11.59689 2.08684 0.002098 -0.000165 -0.012871
4.55420 5.77606 3.40279 0.001586 0.003588 0.006902
2.66531 7.77990 6.11472 0.003262 -0.000157 0.005871
2.67018 9.70038 10.17893 -0.001270 -0.003964 -0.009857
4.58100 7.78490 7.51340 0.000335 -0.000692 -0.005891
4.58826 9.75533 8.80573 0.000574 0.007354 0.013535
2.66292 13.58781 10.29563 -0.038598 -0.006598 -0.037100
4.57315 13.65747 8.93174 -0.012641 -0.153306 0.073970
2.67593 11.73249 6.10958 -0.008353 0.048603 -0.003672
2.63604 5.77563 10.21788 0.003183 0.002764 -0.006140
4.59502 11.74158 7.50719 -0.000224 0.016450 0.009168
4.55253 5.79611 8.83358 0.000051 -0.000051 0.007965
4.63475 16.66930 8.03220 -0.228672 0.072999 -0.142269
2.79343 15.03400 5.61359 -0.063698 -0.117929 0.012528
0.85390 14.93004 2.30728 0.015326 0.003124 0.013647
2.55455 4.49865 5.86932 -0.003044 0.000122 -0.000809
0.63738 4.47144 2.34127 -0.002338 0.000165 0.001453
2.76426 14.90583 0.49874 0.029512 0.015790 0.001084
0.86459 15.09341 8.04716 -0.390451 0.591193 -0.178066
2.55289 4.46834 0.44544 -0.002705 -0.000113 -0.002368
0.63895 4.50467 7.74865 -0.003117 -0.002234 -0.001068
6.45682 15.08889 5.60411 -0.019426 0.015285 0.036365
4.70169 14.91088 2.27950 0.023909 -0.002243 0.013845
6.38594 4.50263 5.87165 -0.003454 -0.000687 -0.002078
4.47043 4.46723 2.33966 -0.002981 0.001502 0.002855
6.60619 14.91919 0.48092 0.007172 0.020243 -0.001283
4.52921 15.04863 8.04831 0.036138 -0.021933 -0.017971
6.38638 4.46997 0.44532 -0.003030 0.000457 -0.003246
4.46987 4.50527 7.74912 -0.002627 -0.000879 0.000992
0.09040 15.02042 1.65373 -0.018608 0.000061 -0.008920
7.14649 4.42010 6.52399 0.006701 -0.003366 0.002213
1.39601 4.38378 1.68932 0.006161 -0.002665 -0.005468
2.00208 15.02162 1.14898 -0.015967 0.004770 0.015884
0.12456 15.74869 8.01316 0.336425 -0.322142 0.035233
7.14401 4.38533 1.09917 0.005952 -0.001808 0.001364
1.39984 4.42037 7.09727 0.006513 -0.003559 -0.004077
7.20205 15.72234 5.62082 0.019036 0.036988 -0.019764
3.92749 15.01368 1.63887 -0.019994 0.003297 -0.000147
3.31437 4.41589 6.52220 0.007970 -0.001493 0.002587
5.22825 4.38102 1.68637 0.005398 -0.000543 -0.001469
5.84041 15.02073 1.13329 -0.027251 0.021384 0.029435
3.31168 4.38153 1.09749 0.005045 -0.001308 0.002722
5.23092 4.42244 7.09753 0.007039 -0.004087 -0.003793
3.51090 18.36236 6.93714 0.011240 0.071605 0.005095
3.60861 17.32878 6.85914 -0.031423 -0.060455 0.100030
6.19183 17.02440 7.81603 0.103922 0.001664 0.021163
3.00333 17.21895 4.19775 -0.039651 0.064435 -0.059272
4.30427 17.24952 9.48270 0.031342 -0.001311 -0.001827
1.07650 16.98635 5.83109 0.064287 -0.017459 -0.075586
3.22538 20.09272 7.24112 0.168640 -0.003099 -0.165357
4.43811 20.14708 6.12518 -0.137633 0.058806 0.136728
-----------------------------------------------------------------------------------
total drift: -0.035670 -0.051351 -0.014114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4068630644 eV
energy without entropy= -444.3877739605 energy(sigma->0) = -444.40050003
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.926 0.164 1.794
6 0.709 0.927 0.151 1.787
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.705 0.927 0.167 1.799
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.917 0.165 1.786
27 0.709 0.928 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.704 0.920 0.167 1.791
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.070
43 1.236 2.977 0.005 4.218
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.940 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.979 0.005 4.220
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 0.137 0.006 0.000 0.144
63 0.144 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.755 0.005 5.232
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.753 0.005 5.230
79 1.503 3.555 0.003 5.061
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 798.676
User time (sec): 796.425
System time (sec): 2.252
Elapsed time (sec): 798.856
Maximum memory used (kb): 1602664.
Average memory used (kb): N/A
Minor page faults: 177701
Major page faults: 0
Voluntary context switches: 9069