./iterations/neb0_image08_iter63_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 22:17:11
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 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.308- 52 1.68 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.519- 26 1.62 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.127 0.603 0.777- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.623 0.521- 51 0.98
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 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 0.431 0.754 0.662- 79 0.98
74 0.435 0.688 0.653- 42 1.69 11 1.74
75 0.782 0.680 0.716- 42 1.60
76 0.275 0.682 0.384- 11 1.63
77 0.553 0.678 0.889- 42 1.60
78 0.140 0.662 0.574- 11 1.76
79 0.436 0.793 0.659- 73 0.98
80 0.561 0.675 0.464- 11 1.71
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)
0.849468420 0.307634630 0.062906520
0.849810470 0.385187460 0.444621250
0.099539680 0.307428010 0.192971560
0.099946290 0.383488570 0.318436800
0.860110770 0.541724130 0.438761360
0.105544840 0.538391610 0.306291580
0.851391150 0.458633230 0.065723740
0.845566130 0.229717610 0.442265470
0.100731490 0.458872140 0.194560710
0.095477010 0.228965710 0.313826280
0.354366960 0.662117130 0.516219800
0.849699490 0.307957250 0.564985470
0.850354090 0.384159980 0.938518410
0.099919830 0.309238190 0.694122390
0.100430510 0.387830390 0.811910450
0.850547600 0.537457870 0.951125940
0.102278760 0.542989640 0.823516510
0.850870250 0.464109240 0.561735490
0.845649200 0.228977590 0.942662580
0.100548100 0.466833880 0.691952270
0.095885080 0.230192750 0.814766390
0.349172650 0.307543600 0.062786760
0.349464330 0.386241640 0.445017780
0.599060790 0.307792210 0.192980090
0.599533930 0.383884040 0.318684760
0.357624980 0.542473290 0.434823690
0.610593870 0.539312310 0.307583220
0.351959990 0.458266000 0.067899010
0.345428490 0.229910230 0.442117300
0.603385590 0.459413270 0.194964730
0.595498830 0.229266330 0.313894270
0.349142380 0.308525300 0.564080250
0.349874860 0.384158760 0.939354600
0.598962650 0.308430530 0.693547730
0.599673470 0.386537040 0.812359340
0.351694790 0.536545920 0.953598310
0.598928680 0.540771050 0.821754490
0.350245590 0.465231800 0.561532680
0.345765240 0.228941290 0.942785480
0.600037200 0.464852390 0.691690220
0.595532820 0.229681790 0.814582080
0.587908920 0.661889870 0.748252630
0.362465810 0.595194400 0.518663970
0.111908950 0.589635510 0.208960450
0.334666870 0.178472150 0.540728210
0.084362670 0.177260150 0.215963300
0.364248030 0.588780040 0.047487830
0.126721690 0.603446320 0.776612360
0.334466140 0.177417850 0.041100000
0.084642870 0.179494660 0.714096470
0.870492760 0.591448720 0.535797540
0.616398280 0.590851340 0.210771910
0.834404170 0.178300660 0.540944850
0.584647830 0.177628330 0.215813040
0.860816660 0.589798320 0.044999620
0.594281290 0.596405050 0.746394330
0.834567310 0.177408540 0.040894000
0.584628960 0.178787950 0.714467890
0.011197710 0.593645830 0.149394420
0.933550270 0.175075990 0.601169710
0.183308090 0.173693210 0.155796280
0.263326030 0.594251150 0.106304000
0.090948650 0.623612000 0.703441210
0.933544050 0.173810330 0.101023530
0.184126010 0.175728880 0.654297550
0.941371090 0.623165920 0.521147310
0.513909760 0.595050290 0.152710400
0.433835270 0.174790580 0.600743670
0.683646240 0.174062470 0.155675790
0.761067510 0.594734740 0.105472830
0.433485350 0.173916840 0.101232280
0.683930860 0.175287390 0.654414360
0.431324980 0.754001140 0.661553260
0.435204860 0.688240650 0.653478730
0.782445810 0.680380450 0.716262290
0.274893380 0.681585200 0.384495690
0.552540770 0.678037340 0.888908240
0.139797850 0.662224370 0.573717540
0.436191010 0.792613270 0.658884730
0.561050750 0.674620610 0.464261400
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)
0.84946842 0.30763463 0.06290652
0.84981047 0.38518746 0.44462125
0.09953968 0.30742801 0.19297156
0.09994629 0.38348857 0.31843680
0.86011077 0.54172413 0.43876136
0.10554484 0.53839161 0.30629158
0.85139115 0.45863323 0.06572374
0.84556613 0.22971761 0.44226547
0.10073149 0.45887214 0.19456071
0.09547701 0.22896571 0.31382628
0.35436696 0.66211713 0.51621980
0.84969949 0.30795725 0.56498547
0.85035409 0.38415998 0.93851841
0.09991983 0.30923819 0.69412239
0.10043051 0.38783039 0.81191045
0.85054760 0.53745787 0.95112594
0.10227876 0.54298964 0.82351651
0.85087025 0.46410924 0.56173549
0.84564920 0.22897759 0.94266258
0.10054810 0.46683388 0.69195227
0.09588508 0.23019275 0.81476639
0.34917265 0.30754360 0.06278676
0.34946433 0.38624164 0.44501778
0.59906079 0.30779221 0.19298009
0.59953393 0.38388404 0.31868476
0.35762498 0.54247329 0.43482369
0.61059387 0.53931231 0.30758322
0.35195999 0.45826600 0.06789901
0.34542849 0.22991023 0.44211730
0.60338559 0.45941327 0.19496473
0.59549883 0.22926633 0.31389427
0.34914238 0.30852530 0.56408025
0.34987486 0.38415876 0.93935460
0.59896265 0.30843053 0.69354773
0.59967347 0.38653704 0.81235934
0.35169479 0.53654592 0.95359831
0.59892868 0.54077105 0.82175449
0.35024559 0.46523180 0.56153268
0.34576524 0.22894129 0.94278548
0.60003720 0.46485239 0.69169022
0.59553282 0.22968179 0.81458208
0.58790892 0.66188987 0.74825263
0.36246581 0.59519440 0.51866397
0.11190895 0.58963551 0.20896045
0.33466687 0.17847215 0.54072821
0.08436267 0.17726015 0.21596330
0.36424803 0.58878004 0.04748783
0.12672169 0.60344632 0.77661236
0.33446614 0.17741785 0.04110000
0.08464287 0.17949466 0.71409647
0.87049276 0.59144872 0.53579754
0.61639828 0.59085134 0.21077191
0.83440417 0.17830066 0.54094485
0.58464783 0.17762833 0.21581304
0.86081666 0.58979832 0.04499962
0.59428129 0.59640505 0.74639433
0.83456731 0.17740854 0.04089400
0.58462896 0.17878795 0.71446789
0.01119771 0.59364583 0.14939442
0.93355027 0.17507599 0.60116971
0.18330809 0.17369321 0.15579628
0.26332603 0.59425115 0.10630400
0.09094865 0.62361200 0.70344121
0.93354405 0.17381033 0.10102353
0.18412601 0.17572888 0.65429755
0.94137109 0.62316592 0.52114731
0.51390976 0.59505029 0.15271040
0.43383527 0.17479058 0.60074367
0.68364624 0.17406247 0.15567579
0.76106751 0.59473474 0.10547283
0.43348535 0.17391684 0.10123228
0.68393086 0.17528739 0.65441436
0.43132498 0.75400114 0.66155326
0.43520486 0.68824065 0.65347873
0.78244581 0.68038045 0.71626229
0.27489338 0.68158520 0.38449569
0.55254077 0.67803734 0.88890824
0.13979785 0.66222437 0.57371754
0.43619101 0.79261327 0.65888473
0.56105075 0.67462061 0.46426140
position of ions in cartesian coordinates (Angst):
6.50956145 7.79121617 0.68173431
6.51218261 9.75533465 4.81847609
0.76278252 7.78598327 2.09128297
0.76589841 9.71230822 3.45098240
6.59111484 13.71981366 4.75497094
0.80880066 13.63541359 3.31936149
6.52429552 11.61543691 0.71226526
6.47965781 5.81787413 4.79294589
0.77191548 11.62148759 2.10850500
0.73164988 5.79883136 3.40101699
2.71554945 16.76891086 5.59440819
6.51133216 7.79938690 6.12289443
6.51634843 9.72931249 10.17096802
0.76569565 7.83182825 7.52238481
0.76960904 9.82227002 8.79888464
6.51783131 13.61176551 10.30759910
0.78377237 13.75186422 8.92466253
6.52030381 11.75412343 6.08767356
6.48029438 5.79913224 10.21587947
0.77051015 11.82312821 7.49886666
0.73477696 5.82990763 8.82983521
2.67574493 7.78891072 0.68043644
2.67798011 9.78203302 4.82277339
4.59066274 7.79520707 2.09137541
4.59428846 9.72232397 3.45366960
2.74051598 13.73878704 4.71229738
4.67904189 13.65873143 3.33335933
2.69710460 11.60613637 0.73583923
2.64705306 5.82275247 4.79134013
4.62380411 11.63519236 2.11288347
4.56336708 5.80644493 3.40175382
2.67551297 7.81377345 6.11308433
2.68112604 9.72928159 10.18003003
4.58991068 7.81137329 7.51615707
4.59535777 9.78951438 8.80374938
2.69507235 13.58866928 10.33439282
4.58965037 13.69567577 8.90556706
2.68396698 11.78255361 6.08547565
2.64963361 5.79821290 10.21721137
4.59814507 11.77294460 7.49602675
4.56362755 5.81696695 8.82783779
4.50520484 16.76315523 8.10900830
2.77761175 15.07401241 5.62089630
0.85756947 14.93322685 2.26455873
2.56458569 4.52002137 5.86001220
0.64647958 4.48932601 2.34045043
2.79126908 14.91156105 0.51463796
0.97108098 15.28300219 8.41635006
2.56304748 4.49331995 0.44541139
0.64862678 4.54591766 7.73884911
6.67067307 14.97914857 5.80657725
4.72352166 14.96401921 2.28418999
6.39412260 4.51567818 5.86235999
4.48021479 4.49865061 2.33882203
6.59652415 14.93735021 0.48767258
4.55403695 15.10467358 8.08886942
6.39537275 4.49308417 0.44317891
4.48007018 4.52801938 7.74287429
0.08580917 15.03479302 1.61902617
7.15388907 4.43400954 6.51503245
1.40470822 4.39898898 1.68840479
2.01789370 15.05012348 1.15204409
0.69694860 15.79372223 7.62337529
7.15384141 4.40195518 1.09481826
1.41097603 4.45054476 7.09079267
7.21382080 15.78242472 5.64780890
3.93814188 15.07036265 1.65496231
3.32452306 4.42678119 6.51041535
5.23884950 4.40834093 1.68709901
5.83213644 15.06237097 1.14303648
3.32184159 4.40465267 1.09708054
5.24103057 4.43936350 7.09205857
3.30528645 19.09598367 7.16942468
3.33501836 17.43052035 7.08191890
5.99596049 17.23145135 7.76232066
2.10653546 17.26196309 4.16687976
4.23417517 17.17210928 9.63332971
1.07128490 16.77162684 6.21752615
3.34257533 20.07388220 7.14050513
4.29938800 17.08557649 5.03132150
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2352
Maximum index for augmentation-charges 4215 (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) : 0.2101743E+04 (-0.1160241E+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 = 23793.70670210
-Hartree energ DENC = -37970.14846213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04478237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01469328
eigenvalues EBANDS = -531.96240194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.74266657 eV
energy without entropy = 2101.72797329 energy(sigma->0) = 2101.73776881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244107E+04 (-0.2153634E+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 = 23793.70670210
-Hartree energ DENC = -37970.14846213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04478237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01891425
eigenvalues EBANDS = -2776.07338650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.36409702 eV
energy without entropy = -142.38301127 energy(sigma->0) = -142.37040177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3239112E+03 (-0.3206325E+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 = 23793.70670210
-Hartree energ DENC = -37970.14846213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04478237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02325665
eigenvalues EBANDS = -3099.94242180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27530321 eV
energy without entropy = -466.25204656 energy(sigma->0) = -466.26755100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1276215E+02 (-0.1271148E+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 = 23793.70670210
-Hartree energ DENC = -37970.14846213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04478237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02608827
eigenvalues EBANDS = -3112.70174040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03745343 eV
energy without entropy = -479.01136517 energy(sigma->0) = -479.02875734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4614390E+00 (-0.4612243E+00)
number of electron 326.0000309 magnetization
augmentation part 12.2137453 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42652E+01
rms(prec ) = 0.44550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -37970.14846213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04478237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02617659
eigenvalues EBANDS = -3113.16309105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.49889241 eV
energy without entropy = -479.47271582 energy(sigma->0) = -479.49016688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3202266E+02 (-0.1434285E+02)
number of electron 326.0000275 magnetization
augmentation part 9.4323426 magnetization
Broyden mixing:
rms(total) = 0.27075E+01 rms(broyden)= 0.27056E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38376.44920346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35059002
PAW double counting = 19881.94743679 -19212.98284404
entropy T*S EENTRO = 0.01030501
eigenvalues EBANDS = -2694.94109028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.47622965 eV
energy without entropy = -447.48653466 energy(sigma->0) = -447.47966465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1063278E+01 (-0.6367554E+01)
number of electron 326.0000281 magnetization
augmentation part 9.1182298 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
1.1976 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38429.25500571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33364916
PAW double counting = 26819.94271542 -26150.98507050
entropy T*S EENTRO = -0.01613788
eigenvalues EBANDS = -2647.14823404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.53950722 eV
energy without entropy = -448.52336935 energy(sigma->0) = -448.53412793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1802750E+01 (-0.8505165E+00)
number of electron 326.0000274 magnetization
augmentation part 9.0175288 magnetization
Broyden mixing:
rms(total) = 0.10007E+01 rms(broyden)= 0.99823E+00
rms(prec ) = 0.10801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
1.2803 1.2803 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38436.91223523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93406160
PAW double counting = 30756.30697297 -30086.97312795
entropy T*S EENTRO = 0.01423339
eigenvalues EBANDS = -2640.69523852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73675743 eV
energy without entropy = -446.75099082 energy(sigma->0) = -446.74150189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1193051E+00 (-0.1684342E+01)
number of electron 326.0000286 magnetization
augmentation part 9.4167700 magnetization
Broyden mixing:
rms(total) = 0.55058E+00 rms(broyden)= 0.54637E+00
rms(prec ) = 0.63749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.2073 0.9614 0.9614 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38453.53757147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24514409
PAW double counting = 32795.08128750 -32125.57127287
entropy T*S EENTRO = -0.01457131
eigenvalues EBANDS = -2625.40904462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61745237 eV
energy without entropy = -446.60288106 energy(sigma->0) = -446.61259527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.6876702E+00 (-0.8222107E-01)
number of electron 326.0000273 magnetization
augmentation part 9.1404183 magnetization
Broyden mixing:
rms(total) = 0.47085E+00 rms(broyden)= 0.46738E+00
rms(prec ) = 0.52657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.2664 1.0438 1.0438 0.7377 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38483.56367034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27013707
PAW double counting = 34859.87570825 -34190.58984946
entropy T*S EENTRO = -0.02100523
eigenvalues EBANDS = -2597.48967879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92978219 eV
energy without entropy = -445.90877696 energy(sigma->0) = -445.92278045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3814614E-01 (-0.2714916E+00)
number of electron 326.0000284 magnetization
augmentation part 9.3262992 magnetization
Broyden mixing:
rms(total) = 0.41303E+00 rms(broyden)= 0.40923E+00
rms(prec ) = 0.47837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.2957 1.3425 0.9539 0.9539 0.5144 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38488.68199568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61713804
PAW double counting = 34924.98026378 -34255.61115294
entropy T*S EENTRO = -0.01797635
eigenvalues EBANDS = -2592.76648920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89163605 eV
energy without entropy = -445.87365970 energy(sigma->0) = -445.88564393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7994181E-01 (-0.1625605E+00)
number of electron 326.0000275 magnetization
augmentation part 9.1443759 magnetization
Broyden mixing:
rms(total) = 0.25486E+00 rms(broyden)= 0.25157E+00
rms(prec ) = 0.28423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.0424 2.0424 0.9047 0.9047 0.9499 0.5054 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38487.24491615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80669353
PAW double counting = 34920.20297370 -34250.81373752
entropy T*S EENTRO = -0.04961876
eigenvalues EBANDS = -2594.30166535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81169424 eV
energy without entropy = -445.76207548 energy(sigma->0) = -445.79515465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2267890E-01 (-0.9516924E-01)
number of electron 326.0000283 magnetization
augmentation part 9.2987732 magnetization
Broyden mixing:
rms(total) = 0.29179E+00 rms(broyden)= 0.28992E+00
rms(prec ) = 0.33751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.3987 2.3987 0.9207 0.9207 0.8457 0.8457 0.4516 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38486.45568018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69034771
PAW double counting = 34709.30505829 -34039.80651980
entropy T*S EENTRO = -0.05515898
eigenvalues EBANDS = -2595.10099648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83437314 eV
energy without entropy = -445.77921415 energy(sigma->0) = -445.81598681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4994235E-01 (-0.3594810E-01)
number of electron 326.0000278 magnetization
augmentation part 9.2071559 magnetization
Broyden mixing:
rms(total) = 0.55730E-01 rms(broyden)= 0.51505E-01
rms(prec ) = 0.58754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.6390 2.5264 1.2022 0.8567 0.8567 0.8879 0.8879 0.4430 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.78124269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78872575
PAW double counting = 34619.21078093 -33949.69326766
entropy T*S EENTRO = -0.07692475
eigenvalues EBANDS = -2595.82107868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78443079 eV
energy without entropy = -445.70750604 energy(sigma->0) = -445.75878920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8404610E-02 (-0.1426226E-02)
number of electron 326.0000278 magnetization
augmentation part 9.2131358 magnetization
Broyden mixing:
rms(total) = 0.52536E-01 rms(broyden)= 0.52368E-01
rms(prec ) = 0.59828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.7239 2.4929 1.2578 0.9429 0.9429 0.7886 0.7886 0.7878 0.4491 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.43123028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81921438
PAW double counting = 34571.70935266 -33902.16432603
entropy T*S EENTRO = -0.07682766
eigenvalues EBANDS = -2596.23759478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79283540 eV
energy without entropy = -445.71600773 energy(sigma->0) = -445.76722618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3720275E-03 (-0.4260722E-03)
number of electron 326.0000278 magnetization
augmentation part 9.2213122 magnetization
Broyden mixing:
rms(total) = 0.22654E-01 rms(broyden)= 0.22605E-01
rms(prec ) = 0.26395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.9174 2.3907 1.4277 1.0014 1.0014 0.8892 0.7460 0.7460 0.6636 0.4445
0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.81510582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85097574
PAW double counting = 34564.49475894 -33894.95288971
entropy T*S EENTRO = -0.07880627
eigenvalues EBANDS = -2595.87997256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79246337 eV
energy without entropy = -445.71365710 energy(sigma->0) = -445.76619461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1655322E-02 (-0.1939237E-03)
number of electron 326.0000279 magnetization
augmentation part 9.2246160 magnetization
Broyden mixing:
rms(total) = 0.89931E-02 rms(broyden)= 0.87007E-02
rms(prec ) = 0.11725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.9888 2.2484 2.2484 0.9287 0.9287 0.9241 0.9241 0.8087 0.8087 0.2888
0.4460 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38486.05892701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87988992
PAW double counting = 34564.29996145 -33894.76232030
entropy T*S EENTRO = -0.08023484
eigenvalues EBANDS = -2595.66106421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79411869 eV
energy without entropy = -445.71388385 energy(sigma->0) = -445.76737374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2497404E-02 (-0.3669941E-04)
number of electron 326.0000279 magnetization
augmentation part 9.2255619 magnetization
Broyden mixing:
rms(total) = 0.11253E-01 rms(broyden)= 0.11228E-01
rms(prec ) = 0.13809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
3.2179 2.5698 2.3179 0.9900 0.9900 1.0979 1.0979 0.7978 0.7978 0.8153
0.2888 0.4460 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.91994278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88871287
PAW double counting = 34567.87359712 -33898.34114572
entropy T*S EENTRO = -0.08048814
eigenvalues EBANDS = -2595.80592576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79661609 eV
energy without entropy = -445.71612796 energy(sigma->0) = -445.76978671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2650700E-02 (-0.7455129E-04)
number of electron 326.0000279 magnetization
augmentation part 9.2297717 magnetization
Broyden mixing:
rms(total) = 0.21476E-01 rms(broyden)= 0.21454E-01
rms(prec ) = 0.25128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
3.4405 2.4639 2.4639 1.2191 1.2191 0.9745 0.9745 0.8067 0.8067 0.9307
0.2888 0.4460 0.6931 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.39974457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87512588
PAW double counting = 34554.38827420 -33884.85594164
entropy T*S EENTRO = -0.08074945
eigenvalues EBANDS = -2596.31480752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79926679 eV
energy without entropy = -445.71851734 energy(sigma->0) = -445.77235031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1359372E-02 (-0.9493470E-04)
number of electron 326.0000278 magnetization
augmentation part 9.2181451 magnetization
Broyden mixing:
rms(total) = 0.21883E-01 rms(broyden)= 0.21637E-01
rms(prec ) = 0.24937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.0409 2.6490 2.1774 2.1774 1.0029 1.0029 1.0341 1.0341 0.7975 0.7975
0.8020 0.8020 0.2888 0.4459 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38485.20704895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88311259
PAW double counting = 34561.13219902 -33891.60162544
entropy T*S EENTRO = -0.07871736
eigenvalues EBANDS = -2596.51712233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80062617 eV
energy without entropy = -445.72190881 energy(sigma->0) = -445.77438705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7728253E-03 (-0.4280551E-04)
number of electron 326.0000279 magnetization
augmentation part 9.2260053 magnetization
Broyden mixing:
rms(total) = 0.50720E-02 rms(broyden)= 0.48643E-02
rms(prec ) = 0.57251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
4.3142 2.9037 2.3924 1.8464 1.1252 1.1252 1.0174 1.0174 0.8107 0.8107
0.8773 0.8773 0.2888 0.4459 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.92603122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87135521
PAW double counting = 34558.87014395 -33889.33454824
entropy T*S EENTRO = -0.08004678
eigenvalues EBANDS = -2596.79084823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80139899 eV
energy without entropy = -445.72135221 energy(sigma->0) = -445.77471673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3991525E-03 (-0.1186513E-04)
number of electron 326.0000279 magnetization
augmentation part 9.2243097 magnetization
Broyden mixing:
rms(total) = 0.13090E-02 rms(broyden)= 0.12999E-02
rms(prec ) = 0.15355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
5.6504 3.0374 2.4947 1.7592 1.7592 0.9646 0.9646 0.9879 0.9879 0.9641
0.7863 0.7863 0.2888 0.4459 0.7112 0.6240 0.5875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.96392220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87886075
PAW double counting = 34565.50614391 -33895.97243536
entropy T*S EENTRO = -0.07986144
eigenvalues EBANDS = -2596.75916011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80179814 eV
energy without entropy = -445.72193671 energy(sigma->0) = -445.77517767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2886044E-03 (-0.8130372E-05)
number of electron 326.0000279 magnetization
augmentation part 9.2238748 magnetization
Broyden mixing:
rms(total) = 0.26692E-02 rms(broyden)= 0.26624E-02
rms(prec ) = 0.29435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
6.3157 3.1612 2.4077 2.0593 1.2568 1.0768 1.0768 1.0811 0.9676 0.9676
0.2888 0.8150 0.8150 0.4459 0.6962 0.6962 0.7055 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.95618915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88205748
PAW double counting = 34568.30873377 -33898.77668267
entropy T*S EENTRO = -0.08000503
eigenvalues EBANDS = -2596.76857746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80208675 eV
energy without entropy = -445.72208172 energy(sigma->0) = -445.77541841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1096006E-03 (-0.3979088E-05)
number of electron 326.0000279 magnetization
augmentation part 9.2232391 magnetization
Broyden mixing:
rms(total) = 0.26439E-02 rms(broyden)= 0.26214E-02
rms(prec ) = 0.30697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
6.7356 3.1425 2.3660 1.9946 1.7979 1.0923 1.0923 1.0306 1.0306 0.9304
0.9304 0.2888 0.7810 0.7810 0.7719 0.7719 0.4459 0.5972 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.81972845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87582682
PAW double counting = 34565.77814237 -33896.24460197
entropy T*S EENTRO = -0.07977613
eigenvalues EBANDS = -2596.90063529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80219635 eV
energy without entropy = -445.72242022 energy(sigma->0) = -445.77560430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5932861E-04 (-0.1731361E-05)
number of electron 326.0000279 magnetization
augmentation part 9.2237527 magnetization
Broyden mixing:
rms(total) = 0.13640E-02 rms(broyden)= 0.13630E-02
rms(prec ) = 0.15708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
7.0429 2.8884 2.5519 2.3343 1.7623 1.0596 1.0596 1.2444 0.9507 0.9507
1.0109 1.0109 0.7911 0.7911 0.2888 0.4459 0.7851 0.6903 0.6146 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.80226995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87561207
PAW double counting = 34564.59384690 -33895.06052154
entropy T*S EENTRO = -0.07984018
eigenvalues EBANDS = -2596.91765930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80225568 eV
energy without entropy = -445.72241550 energy(sigma->0) = -445.77564228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6014434E-04 (-0.5000196E-06)
number of electron 326.0000279 magnetization
augmentation part 9.2237239 magnetization
Broyden mixing:
rms(total) = 0.17330E-02 rms(broyden)= 0.17327E-02
rms(prec ) = 0.19949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
7.3939 3.1139 2.5810 2.5810 1.4775 1.4775 1.0611 1.0611 0.9588 0.9588
1.0653 1.0653 0.2888 1.0012 0.7888 0.7888 0.4459 0.7412 0.7412 0.6032
0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.77572298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87558935
PAW double counting = 34564.33335313 -33894.79958049
entropy T*S EENTRO = -0.07981317
eigenvalues EBANDS = -2596.94471796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80231582 eV
energy without entropy = -445.72250265 energy(sigma->0) = -445.77571143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3048280E-04 (-0.3271777E-06)
number of electron 326.0000279 magnetization
augmentation part 9.2242862 magnetization
Broyden mixing:
rms(total) = 0.38557E-03 rms(broyden)= 0.35288E-03
rms(prec ) = 0.40239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
7.5178 2.9520 2.9520 2.5258 1.8063 1.8063 1.1233 1.1233 1.1890 0.9729
0.9729 0.2888 0.9510 0.9510 0.7900 0.7900 0.4459 0.9091 0.7627 0.7627
0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.76509814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87538848
PAW double counting = 34564.55170970 -33895.01767532
entropy T*S EENTRO = -0.07990860
eigenvalues EBANDS = -2596.95533872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80234630 eV
energy without entropy = -445.72243770 energy(sigma->0) = -445.77571010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2004494E-04 (-0.2598569E-06)
number of electron 326.0000279 magnetization
augmentation part 9.2242923 magnetization
Broyden mixing:
rms(total) = 0.43712E-03 rms(broyden)= 0.43527E-03
rms(prec ) = 0.49229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
7.6929 3.3761 2.9815 2.4140 1.6068 1.6068 1.1677 1.1677 1.2776 0.9581
0.9581 1.0222 1.0222 0.2888 0.7879 0.7879 0.9173 0.9173 0.4459 0.7663
0.7663 0.6025 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.75876388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87582393
PAW double counting = 34564.64856822 -33895.11476257
entropy T*S EENTRO = -0.07991740
eigenvalues EBANDS = -2596.96189096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80236635 eV
energy without entropy = -445.72244895 energy(sigma->0) = -445.77572722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9848387E-05 (-0.8726334E-07)
number of electron 326.0000279 magnetization
augmentation part 9.2242923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23793.70670210
-Hartree energ DENC = -38484.75048515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87585479
PAW double counting = 34564.79496982 -33895.26138137
entropy T*S EENTRO = -0.07990295
eigenvalues EBANDS = -2596.97000765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80237620 eV
energy without entropy = -445.72247325 energy(sigma->0) = -445.77574188
--------------------------------------------------------------------------------------------------------
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 -89.9279 2 -89.9367 3 -89.9221 4 -89.9111 5 -90.0914
6 -90.1084 7 -89.7939 8 -90.2668 9 -89.7980 10 -90.2577
11 -89.8523 12 -89.8864 13 -89.9226 14 -89.9086 15 -89.9928
16 -90.1315 17 -90.1041 18 -89.9180 19 -90.2573 20 -89.9550
21 -90.2705 22 -89.9197 23 -89.9530 24 -89.9269 25 -89.9099
26 -90.0456 27 -90.1291 28 -89.7743 29 -90.2710 30 -89.8018
31 -90.2596 32 -89.8970 33 -89.9253 34 -89.8987 35 -89.9741
36 -90.0898 37 -90.2086 38 -89.9169 39 -90.2509 40 -89.9528
41 -90.2664 42 -90.1180 43 -76.1263 44 -76.8172 45 -77.0420
46 -77.0399 47 -76.7670 48 -76.3135 49 -77.0382 50 -77.0456
51 -76.4338 52 -76.8222 53 -77.0313 54 -77.0397 55 -76.8112
56 -76.5098 57 -77.0434 58 -77.0351 59 -39.9857 60 -40.3469
61 -40.3732 62 -39.9292 63 -39.7668 64 -40.3762 65 -40.3505
66 -40.0310 67 -39.9643 68 -40.3579 69 -40.3726 70 -39.9209
71 -40.3718 72 -40.3426 73 -37.5899 74 -68.1024 75 -80.2867
76 -79.3911 77 -80.3086 78 -79.5324 79 -77.8373 80 -79.2372
E-fermi : -0.9479 XC(G=0): -5.5341 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2132 2.00000
3 -23.9602 2.00000
4 -23.2445 2.00000
5 -22.8863 2.00000
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133 -3.3627 2.00000
134 -3.2982 2.00000
135 -3.2423 2.00000
136 -3.2134 2.00000
137 -2.9327 2.00000
138 -2.6806 2.00000
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142 -2.4090 2.00000
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145 -2.3615 2.00000
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149 -2.2524 2.00000
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160 -1.5098 2.00052
161 -1.1054 1.97362
162 -0.9946 1.38336
163 -0.9557 1.06545
164 -0.6617 -0.06118
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166 0.5645 -0.00000
167 0.5725 -0.00000
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178 1.2965 -0.00000
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181 1.6403 -0.00000
182 1.6562 -0.00000
183 1.9986 -0.00000
184 2.0094 -0.00000
185 2.0654 -0.00000
186 2.1465 -0.00000
187 2.2089 -0.00000
188 2.2387 -0.00000
189 2.3359 -0.00000
190 2.3674 -0.00000
191 2.3950 -0.00000
192 2.4182 -0.00000
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198 2.7782 -0.00000
199 2.9224 -0.00000
200 3.0275 -0.00000
201 3.0913 -0.00000
202 3.1110 -0.00000
203 3.1208 -0.00000
204 3.1491 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2124 2.00000
3 -23.9599 2.00000
4 -23.2454 2.00000
5 -22.8843 2.00000
6 -22.0861 2.00000
7 -21.6221 2.00000
8 -21.6195 2.00000
9 -21.5885 2.00000
10 -21.5865 2.00000
11 -21.4844 2.00000
12 -21.4548 2.00000
13 -20.9295 2.00000
14 -20.9277 2.00000
15 -20.8907 2.00000
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17 -20.6985 2.00000
18 -20.6361 2.00000
19 -20.6312 2.00000
20 -20.5179 2.00000
21 -20.4803 2.00000
22 -20.1096 2.00000
23 -14.9050 2.00000
24 -11.8975 2.00000
25 -11.8958 2.00000
26 -11.2570 2.00000
27 -11.2453 2.00000
28 -11.0119 2.00000
29 -11.0075 2.00000
30 -10.8931 2.00000
31 -10.8877 2.00000
32 -10.7157 2.00000
33 -10.6902 2.00000
34 -10.5712 2.00000
35 -10.5457 2.00000
36 -10.3639 2.00000
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38 -10.3295 2.00000
39 -10.3125 2.00000
40 -9.7627 2.00000
41 -9.7376 2.00000
42 -9.6320 2.00000
43 -9.6178 2.00000
44 -9.5751 2.00000
45 -9.4652 2.00000
46 -9.4594 2.00000
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48 -9.3355 2.00000
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50 -8.7309 2.00000
51 -8.6997 2.00000
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139 -3.1213 2.00000
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142 -2.9853 2.00000
143 -2.9370 2.00000
144 -2.9062 2.00000
145 -2.6250 2.00000
146 -2.5760 2.00000
147 -2.4024 2.00000
148 -2.4007 2.00000
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150 -2.2808 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 -23.9597 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29946.97042-35752.04957 29598.72004 119.74516 6.22109 68.44287
Hartree 34352.43811-29379.96030 33512.21697 47.23003 32.65646 51.33384
E(xc) -1327.99983 -1329.64061 -1327.37934 0.31905 -0.20642 -0.08116
Local -68557.30582 60866.46052-67333.77456 -164.02356 -49.58068 -122.88991
n-local 889.61549 907.33108 907.98000 -0.57654 0.29607 3.54119
augment -22.49532 -20.68526 -23.98763 -0.54944 0.63610 0.58775
Kinetic 4566.31894 4544.20327 4503.88839 -3.57038 9.82911 -1.89066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9013616 -19.7842122 -17.7794883 -1.4256625 -0.1482666 -0.9560896
in kB -6.0189190 -15.0707660 -13.5436531 -1.0860086 -0.1129431 -0.7283081
external PRESSURE = -11.5444460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.464E+01 -.822E-05 0.180E-03 0.240E-04
-.237E+02 -.128E+03 0.307E+02 0.281E+02 0.135E+03 -.317E+02 -.434E+01 -.667E+01 0.106E+01 -.679E-05 -.302E-03 0.189E-05
0.383E+02 -.835E+02 0.292E+02 -.434E+02 0.845E+02 -.334E+02 0.520E+01 -.979E+00 0.428E+01 -.113E-03 -.272E-03 -.918E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.529E+01 0.890E+00 -.467E+01 0.634E-05 0.176E-03 -.129E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.803E-05 0.287E-04 -.236E-04
0.332E+02 -.865E+02 -.312E+02 -.382E+02 0.875E+02 0.355E+02 0.493E+01 -.109E+01 -.433E+01 0.103E-04 -.291E-03 -.403E-04
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.356E-04 0.249E-04 0.465E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.466E+01 0.574E-05 0.179E-03 0.766E-05
0.878E+01 -.518E+02 -.110E+02 -.910E+01 0.450E+02 0.112E+02 0.297E+00 0.697E+01 -.228E+00 -.300E-04 0.597E-03 0.320E-04
0.505E+02 -.581E+03 -.860E+02 -.574E+02 0.594E+03 0.870E+02 0.688E+01 -.130E+02 -.928E+00 -.136E-03 -.309E-03 -.262E-03
-.217E+03 -.811E+03 -.515E+02 0.260E+03 0.826E+03 0.409E+02 -.434E+02 -.153E+02 0.107E+02 0.153E-02 -.107E-02 0.411E-03
0.118E+03 -.837E+03 0.343E+03 -.134E+03 0.851E+03 -.381E+03 0.159E+02 -.146E+02 0.384E+02 -.633E-03 -.122E-02 -.388E-03
0.326E+02 -.800E+03 -.319E+03 -.411E+02 0.814E+03 0.364E+03 0.844E+01 -.135E+02 -.445E+02 0.592E-03 -.140E-02 0.814E-03
0.199E+03 -.732E+03 -.236E+02 -.224E+03 0.739E+03 0.317E+02 0.250E+02 -.697E+01 -.810E+01 -.169E-02 -.162E-02 -.716E-03
0.115E+02 -.813E+03 -.241E+02 -.970E+01 0.860E+03 0.225E+02 -.178E+01 -.470E+02 0.159E+01 -.953E-04 0.148E-02 0.152E-03
-.243E+03 -.758E+03 0.235E+03 0.275E+03 0.767E+03 -.247E+03 -.322E+02 -.903E+01 0.122E+02 0.707E-03 -.167E-02 -.200E-02
-----------------------------------------------------------------------------------------------
-.586E+02 0.660E+02 0.337E+02 0.284E-12 -.307E-11 0.000E+00 0.586E+02 -.659E+02 -.336E+02 -.303E-04 -.270E-01 -.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50956 7.79122 0.68173 -0.003202 0.016283 0.009264
6.51218 9.75533 4.81848 -0.000819 0.006687 -0.000842
0.76278 7.78598 2.09128 -0.008919 0.016429 0.003094
0.76590 9.71231 3.45098 -0.021244 -0.001574 0.011164
6.59111 13.71981 4.75497 -0.009817 0.073948 0.067503
0.80880 13.63541 3.31936 0.106801 0.016886 0.013484
6.52430 11.61544 0.71227 -0.001110 -0.007849 -0.024284
6.47966 5.81787 4.79295 0.000957 -0.011175 -0.005533
0.77192 11.62149 2.10851 0.011140 -0.039745 -0.049164
0.73165 5.79883 3.40102 -0.000502 -0.000769 -0.001991
2.71555 16.76891 5.59441 -0.112883 0.026386 -0.028831
6.51133 7.79939 6.12289 -0.000075 0.007896 0.007116
6.51635 9.72931 10.17097 0.003566 0.000106 -0.012780
0.76570 7.83183 7.52238 -0.005394 -0.005606 -0.015302
0.76961 9.82227 8.79888 -0.002902 -0.014753 0.024009
6.51783 13.61177 10.30760 0.027507 0.034897 -0.025556
0.78377 13.75186 8.92466 0.032963 0.133690 -0.084370
6.52030 11.75412 6.08767 -0.005424 -0.011819 0.001997
6.48029 5.79913 10.21588 0.001689 0.003175 -0.000146
0.77051 11.82313 7.49887 -0.015914 -0.000260 0.021641
0.73478 5.82991 8.82984 -0.001768 -0.004435 0.003546
2.67574 7.78891 0.68044 0.006996 0.005215 0.012832
2.67798 9.78203 4.82277 0.015290 -0.036668 -0.051347
4.59066 7.79521 2.09138 0.011704 0.014284 -0.001353
4.59429 9.72232 3.45367 0.027535 -0.007944 -0.006056
2.74052 13.73879 4.71230 0.025278 -0.058461 0.018448
4.67904 13.65873 3.33336 -0.094866 0.082883 0.048480
2.69710 11.60614 0.73584 0.021238 -0.019413 0.019396
2.64705 5.82275 4.79134 0.001760 -0.011268 -0.009412
4.62380 11.63519 2.11288 -0.004925 -0.000048 0.015059
4.56337 5.80644 3.40175 0.001811 0.005440 -0.004110
2.67551 7.81377 6.11308 0.005381 -0.027756 0.030441
2.68113 9.72928 10.18003 0.011003 0.012414 -0.018087
4.58991 7.81137 7.51616 0.008964 0.010642 -0.000408
4.59536 9.78951 8.80375 0.014079 -0.005577 0.022039
2.69507 13.58867 10.33439 -0.005335 0.026873 0.009001
4.58965 13.69568 8.90557 -0.007331 0.062467 -0.026540
2.68397 11.78255 6.08548 0.015332 0.061171 -0.011628
2.64963 5.79821 10.21721 0.000818 -0.015741 -0.005606
4.59815 11.77294 7.49603 0.018649 0.021260 0.017859
4.56363 5.81697 8.82784 0.003783 -0.005787 0.000645
4.50520 16.76316 8.10901 -0.008130 0.025941 -0.018026
2.77761 15.07401 5.62090 0.022567 -0.043794 -0.108952
0.85757 14.93323 2.26456 -0.033230 -0.000036 -0.001888
2.56459 4.52002 5.86001 -0.007232 0.015135 0.005262
0.64648 4.48933 2.34045 0.002578 0.010061 0.009514
2.79127 14.91156 0.51464 0.003377 0.003812 0.029902
0.97108 15.28300 8.41635 0.014983 -0.299700 0.267857
2.56305 4.49332 0.44541 -0.002125 0.000756 -0.006124
0.64863 4.54592 7.73885 -0.001611 0.013615 0.005931
6.67067 14.97915 5.80658 -0.084009 -0.233607 -0.010412
4.72352 14.96402 2.28419 -0.006195 -0.025554 0.005777
6.39412 4.51568 5.86236 -0.001069 0.005929 -0.006189
4.48021 4.49865 2.33882 0.000203 0.009128 0.009858
6.59652 14.93735 0.48767 0.002338 0.006280 0.001162
4.55404 15.10467 8.08887 -0.008018 0.028962 0.003989
6.39537 4.49308 0.44318 0.003214 0.009256 -0.012016
4.48007 4.52802 7.74287 0.000609 0.007886 0.007458
0.08581 15.03479 1.61903 -0.004164 0.022612 -0.023879
7.15389 4.43401 6.51503 0.004829 -0.004495 0.002507
1.40471 4.39899 1.68840 0.004280 -0.001989 -0.000085
2.01789 15.05012 1.15204 -0.010824 0.004987 0.005868
0.69695 15.79372 7.62338 0.107667 0.147118 -0.295832
7.15384 4.40196 1.09482 0.001891 -0.004441 0.000527
1.41098 4.45054 7.09079 0.004893 0.005391 -0.001853
7.21382 15.78242 5.64781 0.093102 0.180554 0.004290
3.93814 15.07036 1.65496 0.029733 -0.005060 -0.009784
3.32452 4.42678 6.51042 0.006271 0.009968 0.001814
5.23885 4.40834 1.68710 0.000469 -0.004724 0.000333
5.83214 15.06237 1.14304 0.009319 0.003015 0.007557
3.32184 4.40465 1.09708 0.002338 -0.004999 0.001036
5.24103 4.43936 7.09206 0.004561 -0.004510 -0.000596
3.30529 19.09598 7.16942 -0.022984 0.169748 -0.061908
3.33502 17.43052 7.08192 -0.011443 0.104795 0.082442
5.99596 17.23145 7.76232 -0.163980 0.003118 0.052136
2.10654 17.26196 4.16688 0.028352 0.027809 0.130466
4.23418 17.17211 9.63333 0.004706 -0.012688 -0.092607
1.07128 16.77163 6.21753 0.172825 -0.054519 0.021519
3.34258 20.07388 7.14051 -0.019406 -0.116013 0.059542
4.29939 17.08558 5.03132 -0.212497 -0.352133 -0.040268
-----------------------------------------------------------------------------------
total drift: 0.028743 0.018339 0.081687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8023761982 eV
energy without entropy= -445.7224732483 energy(sigma->0) = -445.77574188
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.928 0.061 1.713
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.918 0.169 1.793
6 0.714 0.917 0.154 1.785
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.882 0.451 1.926
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.910 0.178 1.795
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.927 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.718
26 0.705 0.919 0.183 1.807
27 0.715 0.909 0.152 1.775
28 0.727 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.910 0.175 1.791
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.946 0.475 2.049
43 1.241 2.958 0.005 4.204
44 1.248 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.956 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.014 2.055 0.006 3.075
75 1.475 3.747 0.006 5.227
76 1.474 3.748 0.005 5.227
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.213
79 1.471 3.742 0.007 5.220
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.81 110.31 5.02 177.13
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 781.411
User time (sec): 779.544
System time (sec): 1.868
Elapsed time (sec): 781.498
Maximum memory used (kb): 1592232.
Average memory used (kb): N/A
Minor page faults: 176981
Major page faults: 0
Voluntary context switches: 8369