iterations/neb0_image01_iter1_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 07:51:32
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- 4 2.36 12 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 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.65 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 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 28 2.36 6 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 0.351 0.657 0.519- 76 1.57 78 1.62 43 1.63 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 35 2.36 15 2.36 1 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- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
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 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 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 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 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 0.536 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 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
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 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.589 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 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.106 0.596 0.744- 63 0.91 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 0.516- 66 0.98 5 1.65
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 1.63 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 0.021 0.621 0.738- 48 0.91
64 0.932 0.173 0.102- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 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 0.728 0.641- 74 1.11
74 0.471 0.685 0.633- 73 1.11 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.390 0.680 0.388- 11 1.57
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.58
80 0.576 0.797 0.569- 79 1.58
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)
0.847776100 0.306651190 0.063444660
0.848078030 0.385021930 0.444648610
0.097587280 0.306680900 0.193247810
0.098023020 0.382890720 0.318111870
0.853613660 0.540712030 0.434802370
0.103352050 0.537089890 0.308551960
0.849178020 0.457857250 0.065199100
0.844090620 0.228815620 0.441983090
0.099009770 0.458108420 0.193078880
0.094141580 0.228195780 0.314286270
0.351256210 0.657044900 0.518708230
0.847574460 0.307301190 0.564162510
0.849102850 0.382996860 0.938934530
0.097643810 0.307357310 0.693101100
0.098874400 0.385275850 0.812041680
0.849850660 0.536561020 0.949337390
0.098111410 0.540489270 0.821977130
0.849697520 0.463872550 0.562961250
0.844090880 0.228079630 0.942816980
0.098739230 0.463944080 0.692933870
0.094063900 0.228832800 0.815071480
0.347506270 0.306601250 0.063457600
0.348430160 0.384762320 0.444330920
0.597682810 0.306524890 0.192982780
0.598464390 0.382746340 0.317734030
0.355428070 0.538910850 0.433314470
0.605268720 0.536955350 0.307227220
0.348572800 0.457770860 0.065575680
0.344305150 0.228722800 0.441958320
0.599442000 0.457876990 0.192407940
0.594222000 0.228018520 0.313967760
0.347771200 0.307166440 0.564235890
0.348378200 0.382958610 0.939075730
0.597696950 0.307363040 0.693266130
0.598789930 0.385160020 0.812626270
0.347473400 0.536474890 0.950182840
0.597110470 0.538886970 0.824226780
0.349166680 0.463216240 0.563655710
0.343953080 0.228048710 0.942868100
0.599588890 0.463525790 0.692588520
0.593998550 0.228841650 0.815182050
0.604034730 0.658185200 0.740753340
0.360782560 0.592774670 0.518628360
0.111626810 0.589495160 0.212829990
0.333225750 0.177608710 0.541634850
0.083134620 0.176558720 0.216071190
0.360443140 0.588575900 0.045931120
0.106262460 0.596226200 0.743825040
0.333072010 0.176421440 0.041114230
0.083291920 0.177851270 0.715002800
0.842551610 0.595704180 0.516471860
0.613985460 0.588557150 0.209812210
0.833263360 0.177777970 0.541867100
0.583334130 0.176344110 0.215863230
0.862005960 0.589055470 0.044302630
0.591479930 0.594006730 0.742867340
0.833351260 0.176463450 0.041107680
0.583214180 0.177894360 0.715046940
0.011769150 0.593090350 0.152637170
0.932545980 0.174513140 0.602068630
0.182105650 0.173056310 0.155881390
0.261082030 0.593154300 0.106225860
0.021019590 0.621407220 0.738138150
0.932180170 0.173128400 0.101501730
0.182621410 0.174508480 0.654893620
0.939176300 0.620803150 0.519062900
0.512469090 0.592785910 0.151173690
0.432394410 0.174342020 0.601893640
0.682190550 0.172934530 0.155526000
0.762025400 0.593035950 0.104780920
0.432111850 0.172970530 0.101278300
0.682531330 0.174604020 0.654893730
0.458484770 0.728137360 0.640864040
0.470771150 0.684676920 0.633145310
0.807730190 0.672050750 0.721104210
0.389510300 0.680290280 0.387599270
0.562048580 0.681005540 0.874783790
0.146187820 0.670444870 0.537372700
0.423018770 0.793084840 0.666891130
0.575903140 0.796597070 0.569139730
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)
0.84777610 0.30665119 0.06344466
0.84807803 0.38502193 0.44464861
0.09758728 0.30668090 0.19324781
0.09802302 0.38289072 0.31811187
0.85361366 0.54071203 0.43480237
0.10335205 0.53708989 0.30855196
0.84917802 0.45785725 0.06519910
0.84409062 0.22881562 0.44198309
0.09900977 0.45810842 0.19307888
0.09414158 0.22819578 0.31428627
0.35125621 0.65704490 0.51870823
0.84757446 0.30730119 0.56416251
0.84910285 0.38299686 0.93893453
0.09764381 0.30735731 0.69310110
0.09887440 0.38527585 0.81204168
0.84985066 0.53656102 0.94933739
0.09811141 0.54048927 0.82197713
0.84969752 0.46387255 0.56296125
0.84409088 0.22807963 0.94281698
0.09873923 0.46394408 0.69293387
0.09406390 0.22883280 0.81507148
0.34750627 0.30660125 0.06345760
0.34843016 0.38476232 0.44433092
0.59768281 0.30652489 0.19298278
0.59846439 0.38274634 0.31773403
0.35542807 0.53891085 0.43331447
0.60526872 0.53695535 0.30722722
0.34857280 0.45777086 0.06557568
0.34430515 0.22872280 0.44195832
0.59944200 0.45787699 0.19240794
0.59422200 0.22801852 0.31396776
0.34777120 0.30716644 0.56423589
0.34837820 0.38295861 0.93907573
0.59769695 0.30736304 0.69326613
0.59878993 0.38516002 0.81262627
0.34747340 0.53647489 0.95018284
0.59711047 0.53888697 0.82422678
0.34916668 0.46321624 0.56365571
0.34395308 0.22804871 0.94286810
0.59958889 0.46352579 0.69258852
0.59399855 0.22884165 0.81518205
0.60403473 0.65818520 0.74075334
0.36078256 0.59277467 0.51862836
0.11162681 0.58949516 0.21282999
0.33322575 0.17760871 0.54163485
0.08313462 0.17655872 0.21607119
0.36044314 0.58857590 0.04593112
0.10626246 0.59622620 0.74382504
0.33307201 0.17642144 0.04111423
0.08329192 0.17785127 0.71500280
0.84255161 0.59570418 0.51647186
0.61398546 0.58855715 0.20981221
0.83326336 0.17777797 0.54186710
0.58333413 0.17634411 0.21586323
0.86200596 0.58905547 0.04430263
0.59147993 0.59400673 0.74286734
0.83335126 0.17646345 0.04110768
0.58321418 0.17789436 0.71504694
0.01176915 0.59309035 0.15263717
0.93254598 0.17451314 0.60206863
0.18210565 0.17305631 0.15588139
0.26108203 0.59315430 0.10622586
0.02101959 0.62140722 0.73813815
0.93218017 0.17312840 0.10150173
0.18262141 0.17450848 0.65489362
0.93917630 0.62080315 0.51906290
0.51246909 0.59278591 0.15117369
0.43239441 0.17434202 0.60189364
0.68219055 0.17293453 0.15552600
0.76202540 0.59303595 0.10478092
0.43211185 0.17297053 0.10127830
0.68253133 0.17460402 0.65489373
0.45848477 0.72813736 0.64086404
0.47077115 0.68467692 0.63314531
0.80773019 0.67205075 0.72110421
0.38951030 0.68029028 0.38759927
0.56204858 0.68100554 0.87478379
0.14618782 0.67044487 0.53737270
0.42301877 0.79308484 0.66689113
0.57590314 0.79659707 0.56913973
position of ions in cartesian coordinates (Angst):
6.49659303 7.76630937 0.68756628
6.49890675 9.75114240 4.81877260
0.74782109 7.76706181 2.09427676
0.75116020 9.69716695 3.44746104
6.54132684 13.69418101 4.71206633
0.79199709 13.60244597 3.34385781
6.50733609 11.59578428 0.70657960
6.46835083 5.79503016 4.78988566
0.75872177 11.60214547 2.09244602
0.72141634 5.77933196 3.40600202
2.69171146 16.64045055 5.62137595
6.49504784 7.78277140 6.11397580
6.50676005 9.69985508 10.17547762
0.74825428 7.78419270 7.51131683
0.75768441 9.75757323 8.80030682
6.51249059 13.58905170 10.28821612
0.75183755 13.68853935 8.90797987
6.51131707 11.74812898 6.10095744
6.46835282 5.77639033 10.21755274
0.75664859 11.74994056 7.50950451
0.72082107 5.79546526 8.83314155
2.66297530 7.76504458 0.68770651
2.67005516 9.74456747 4.81532971
4.58010314 7.76311067 2.09140456
4.58609247 9.69351036 3.44336629
2.72368084 13.64856397 4.69594157
4.63823473 13.59903859 3.32950126
2.67114822 11.59359635 0.71066069
2.63844479 5.79267938 4.78961722
4.59358399 11.59628422 2.08517487
4.55358261 5.77484264 3.40255025
2.66500548 7.77935869 6.11477104
2.66965698 9.69888635 10.17700785
4.58021150 7.78433782 7.51310530
4.58858711 9.75463970 8.80664217
2.66272341 13.58687036 10.29737848
4.57571724 13.64795918 8.93235991
2.67569919 11.73150714 6.10848348
2.63574685 5.77560724 10.21810675
4.59470962 11.73934686 7.50576186
4.55187029 5.79568940 8.83433982
4.62877854 16.66933001 8.02773654
2.76471284 15.01272985 5.62051038
0.85540741 14.92967232 2.30649394
2.55354224 4.49815371 5.86983769
0.63706891 4.47156145 2.34161966
2.76211183 14.90639096 0.49776749
0.81429986 15.10014399 8.06102535
2.55236412 4.46808467 0.44556560
0.63827431 4.50429683 7.74867124
6.45655724 15.08692320 5.59713983
4.70503198 14.90591609 2.27378947
6.38538045 4.50244042 5.87235465
4.47014777 4.46612620 2.33936595
6.60563787 14.91853664 0.48011912
4.53256985 15.04393325 8.05064651
6.38605404 4.46914863 0.44549462
4.46922858 4.50538814 7.74914960
0.09018817 15.02072482 1.65416870
7.14619310 4.41975469 6.52477428
1.39549381 4.38285872 1.68932715
2.00069770 15.02234443 1.15119726
0.16107522 15.73788354 7.99939505
7.14338986 4.38468448 1.10000064
1.39944613 4.41963667 7.09725243
7.19700190 15.72258474 5.62521960
3.92710188 15.01301451 1.63830858
3.31348160 4.41542087 6.52287787
5.22769440 4.37977449 1.68547570
5.83947684 15.01934708 1.13553807
3.31131632 4.38068624 1.09757927
5.23030583 4.42205633 7.09725362
3.51341464 18.44095241 6.94521023
3.60756640 17.34026461 6.86156034
6.18971722 17.02049170 7.81479381
2.98485638 17.22916769 4.20051406
4.30703447 17.24728251 9.48025938
1.12025188 16.97982087 5.82364767
3.24163514 20.08582527 7.22727257
4.41320335 20.17477671 6.16791523
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091453E+04 (-0.1160831E+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 = 21728.58430490
-Hartree energ DENC = -35907.75048077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92547288
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00038562
eigenvalues EBANDS = -539.39409741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.45293811 eV
energy without entropy = 2091.45255249 energy(sigma->0) = 2091.45280957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231821E+04 (-0.2144414E+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 = 21728.58430490
-Hartree energ DENC = -35907.75048077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92547288
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659853
eigenvalues EBANDS = -2771.22106108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.36781266 eV
energy without entropy = -140.37441118 energy(sigma->0) = -140.37001216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3210402E+03 (-0.3175384E+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 = 21728.58430490
-Hartree energ DENC = -35907.75048077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92547288
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00451921
eigenvalues EBANDS = -3092.25913694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.40796783 eV
energy without entropy = -461.41248704 energy(sigma->0) = -461.40947423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1324163E+02 (-0.1303384E+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 = 21728.58430490
-Hartree energ DENC = -35907.75048077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92547288
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.06663163
eigenvalues EBANDS = -3105.42961278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.64959452 eV
energy without entropy = -474.58296288 energy(sigma->0) = -474.62738397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5404819E+00 (-0.5359888E+00)
number of electron 325.9999810 magnetization
augmentation part 12.1275591 magnetization
Broyden mixing:
rms(total) = 0.42761E+01 rms(broyden)= 0.42730E+01
rms(prec ) = 0.44530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -35907.75048077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92547288
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07113905
eigenvalues EBANDS = -3105.96558722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19007637 eV
energy without entropy = -475.11893732 energy(sigma->0) = -475.16636335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2857413E+02 (-0.1731147E+02)
number of electron 325.9999840 magnetization
augmentation part 9.2690452 magnetization
Broyden mixing:
rms(total) = 0.27185E+01 rms(broyden)= 0.27156E+01
rms(prec ) = 0.27579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36298.08079293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18879640
PAW double counting = 19973.63365106 -19304.69458868
entropy T*S EENTRO = 0.05431864
eigenvalues EBANDS = -2707.18350514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61594155 eV
energy without entropy = -446.67026019 energy(sigma->0) = -446.63404777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1841770E+01 (-0.2353664E+01)
number of electron 325.9999846 magnetization
augmentation part 8.7657580 magnetization
Broyden mixing:
rms(total) = 0.12388E+01 rms(broyden)= 0.12383E+01
rms(prec ) = 0.12730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36348.99607915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.86221750
PAW double counting = 27354.89716965 -26685.27485873
entropy T*S EENTRO = 0.00680149
eigenvalues EBANDS = -2658.73560157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77417170 eV
energy without entropy = -444.78097319 energy(sigma->0) = -444.77643886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1558334E+01 (-0.2286728E+01)
number of electron 325.9999847 magnetization
augmentation part 9.7534891 magnetization
Broyden mixing:
rms(total) = 0.14651E+01 rms(broyden)= 0.14555E+01
rms(prec ) = 0.16006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
1.2578 0.9278 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36372.84206444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21533478
PAW double counting = 30850.85783655 -30180.85381634
entropy T*S EENTRO = -0.02188457
eigenvalues EBANDS = -2638.15409127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.33250618 eV
energy without entropy = -446.31062162 energy(sigma->0) = -446.32521133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2053447E+01 (-0.2151286E+00)
number of electron 325.9999842 magnetization
augmentation part 9.0960070 magnetization
Broyden mixing:
rms(total) = 0.62641E+00 rms(broyden)= 0.61011E+00
rms(prec ) = 0.64096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.3668 0.9350 0.9350 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36380.97388696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09514748
PAW double counting = 31757.71705728 -31088.23402842
entropy T*S EENTRO = 0.01373151
eigenvalues EBANDS = -2629.36325888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27905889 eV
energy without entropy = -444.29279040 energy(sigma->0) = -444.28363606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7772138E-01 (-0.7858924E-01)
number of electron 325.9999842 magnetization
augmentation part 9.0052529 magnetization
Broyden mixing:
rms(total) = 0.40410E+00 rms(broyden)= 0.40330E+00
rms(prec ) = 0.44065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.3702 1.2870 0.8939 0.8939 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36434.84814123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43854566
PAW double counting = 35285.18078741 -34616.16714563
entropy T*S EENTRO = 0.01434806
eigenvalues EBANDS = -2579.44135364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35678027 eV
energy without entropy = -444.37112833 energy(sigma->0) = -444.36156295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2057540E+00 (-0.1261319E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1065723 magnetization
Broyden mixing:
rms(total) = 0.14096E+00 rms(broyden)= 0.13994E+00
rms(prec ) = 0.15295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.4196 1.6932 0.8815 0.8815 0.8354 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36436.79048754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28418506
PAW double counting = 35159.77906175 -34490.40874298
entropy T*S EENTRO = -0.02758291
eigenvalues EBANDS = -2577.45363872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15102623 eV
energy without entropy = -444.12344333 energy(sigma->0) = -444.14183193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1473413E-01 (-0.1833003E-01)
number of electron 325.9999844 magnetization
augmentation part 9.1943589 magnetization
Broyden mixing:
rms(total) = 0.53162E-01 rms(broyden)= 0.49766E-01
rms(prec ) = 0.55442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
2.4876 1.7776 0.2541 0.7908 0.7908 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36440.22108666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34676376
PAW double counting = 35095.41309312 -34425.91112609
entropy T*S EENTRO = -0.01880569
eigenvalues EBANDS = -2574.24077792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16576036 eV
energy without entropy = -444.14695468 energy(sigma->0) = -444.15949180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1079199E-01 (-0.6546132E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1700044 magnetization
Broyden mixing:
rms(total) = 0.20768E-01 rms(broyden)= 0.20712E-01
rms(prec ) = 0.23307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.5812 1.9106 0.2541 1.1329 1.1329 0.8745 0.8745 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36442.99361102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50333113
PAW double counting = 35107.07397774 -34437.59426267
entropy T*S EENTRO = -0.02185797
eigenvalues EBANDS = -2571.61030867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17655235 eV
energy without entropy = -444.15469438 energy(sigma->0) = -444.16926636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1976156E-02 (-0.4016770E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1642154 magnetization
Broyden mixing:
rms(total) = 0.12171E-01 rms(broyden)= 0.12157E-01
rms(prec ) = 0.14082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.6356 2.2483 1.2567 0.2541 0.9966 0.9966 0.8203 0.8203 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36445.90984191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59632972
PAW double counting = 35091.74760438 -34422.27475455
entropy T*S EENTRO = -0.02150678
eigenvalues EBANDS = -2568.78253848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17852851 eV
energy without entropy = -444.15702172 energy(sigma->0) = -444.17135958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2149848E-02 (-0.1417166E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1567685 magnetization
Broyden mixing:
rms(total) = 0.23482E-01 rms(broyden)= 0.23412E-01
rms(prec ) = 0.26213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.6949 2.4347 1.3071 0.2541 0.9658 0.9658 0.9417 0.9417 0.7571 0.7571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36447.84148546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63989643
PAW double counting = 35049.41742864 -34379.93744617
entropy T*S EENTRO = -0.02262410
eigenvalues EBANDS = -2566.90262681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18067835 eV
energy without entropy = -444.15805425 energy(sigma->0) = -444.17313699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5785675E-03 (-0.4834813E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1665500 magnetization
Broyden mixing:
rms(total) = 0.57797E-02 rms(broyden)= 0.55570E-02
rms(prec ) = 0.69448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
2.7430 2.6268 1.6980 1.1744 1.1744 0.2541 0.8710 0.8710 0.8120 0.8120
0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36448.74414069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63488600
PAW double counting = 35023.42221535 -34353.93250852
entropy T*S EENTRO = -0.02134092
eigenvalues EBANDS = -2566.00654725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18125692 eV
energy without entropy = -444.15991600 energy(sigma->0) = -444.17414328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2009269E-02 (-0.6041147E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1721685 magnetization
Broyden mixing:
rms(total) = 0.59469E-02 rms(broyden)= 0.58646E-02
rms(prec ) = 0.69450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.9724 2.6081 1.8433 0.2541 1.0895 1.0895 1.0981 0.8754 0.8754 0.8609
0.8609 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36450.02280968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64347863
PAW double counting = 35008.56360721 -34339.06893401
entropy T*S EENTRO = -0.02088366
eigenvalues EBANDS = -2564.74390379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18326619 eV
energy without entropy = -444.16238253 energy(sigma->0) = -444.17630497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.9341765E-03 (-0.1346105E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1717423 magnetization
Broyden mixing:
rms(total) = 0.40781E-02 rms(broyden)= 0.40766E-02
rms(prec ) = 0.49980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
3.1808 2.3947 2.3947 1.1642 1.1642 0.2541 1.0646 1.0646 0.8589 0.8589
0.8183 0.8183 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36450.73614475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65395216
PAW double counting = 35014.21715045 -34344.72557922
entropy T*S EENTRO = -0.02096845
eigenvalues EBANDS = -2564.03878966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18420037 eV
energy without entropy = -444.16323192 energy(sigma->0) = -444.17721088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1019587E-02 (-0.1485454E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1705663 magnetization
Broyden mixing:
rms(total) = 0.28921E-02 rms(broyden)= 0.28878E-02
rms(prec ) = 0.34598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
3.4795 2.4198 2.4198 0.2541 1.0189 1.0189 1.1139 1.1139 1.1346 0.8586
0.8586 0.7813 0.7813 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36451.60366607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66981290
PAW double counting = 35026.80265578 -34357.31428425
entropy T*S EENTRO = -0.02107552
eigenvalues EBANDS = -2563.18484191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18521996 eV
energy without entropy = -444.16414443 energy(sigma->0) = -444.17819478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5529709E-03 (-0.3889505E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1692321 magnetization
Broyden mixing:
rms(total) = 0.11924E-02 rms(broyden)= 0.11608E-02
rms(prec ) = 0.15196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
3.6347 3.0618 2.4601 1.8104 1.1568 1.1568 0.2541 1.0602 1.0602 1.0107
0.8511 0.8511 0.8035 0.8035 0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.06573615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67375450
PAW double counting = 35027.44931456 -34357.96055629
entropy T*S EENTRO = -0.02122667
eigenvalues EBANDS = -2562.72750197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18577293 eV
energy without entropy = -444.16454625 energy(sigma->0) = -444.17869737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5908542E-03 (-0.1296796E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1686816 magnetization
Broyden mixing:
rms(total) = 0.21570E-02 rms(broyden)= 0.21457E-02
rms(prec ) = 0.23262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
4.9054 3.0138 2.4174 1.8901 0.2541 1.0252 1.0252 1.1729 1.1729 1.1418
0.8780 0.8780 0.8073 0.8073 0.7474 0.6793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.50916755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67055366
PAW double counting = 35028.53987134 -34359.04928852
entropy T*S EENTRO = -0.02134803
eigenvalues EBANDS = -2562.28316380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18636378 eV
energy without entropy = -444.16501575 energy(sigma->0) = -444.17924777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1169347E-03 (-0.3746570E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1689682 magnetization
Broyden mixing:
rms(total) = 0.10043E-02 rms(broyden)= 0.10039E-02
rms(prec ) = 0.11073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
5.7126 2.8849 2.2888 2.2888 1.0744 1.0744 0.2541 1.1717 1.1717 1.0385
1.0385 0.8785 0.8785 0.8039 0.8039 0.6962 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.71765152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67174366
PAW double counting = 35029.02542082 -34359.53578348
entropy T*S EENTRO = -0.02133272
eigenvalues EBANDS = -2562.07505659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18648071 eV
energy without entropy = -444.16514800 energy(sigma->0) = -444.17936981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.5511910E-04 (-0.2747281E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1690715 magnetization
Broyden mixing:
rms(total) = 0.89735E-03 rms(broyden)= 0.89682E-03
rms(prec ) = 0.98608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
6.6879 2.9726 2.4453 2.1316 0.2541 0.9834 0.9834 1.1154 1.1154 1.2330
1.2330 0.9525 0.8386 0.8386 0.8470 0.8470 0.7987 0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.81088709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67289452
PAW double counting = 35028.58071465 -34359.09108716
entropy T*S EENTRO = -0.02132170
eigenvalues EBANDS = -2561.98302817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18653583 eV
energy without entropy = -444.16521414 energy(sigma->0) = -444.17942860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4834673E-04 (-0.3431291E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1693692 magnetization
Broyden mixing:
rms(total) = 0.33933E-03 rms(broyden)= 0.33201E-03
rms(prec ) = 0.38123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
6.8239 2.7052 2.5015 2.5015 1.7573 1.0089 1.0089 0.2541 1.1519 1.1519
1.0469 1.0469 1.0179 0.8616 0.8616 0.8097 0.8097 0.7435 0.6844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.85057575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67186932
PAW double counting = 35027.67282359 -34358.18284505
entropy T*S EENTRO = -0.02127808
eigenvalues EBANDS = -2561.94275731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18658418 eV
energy without entropy = -444.16530610 energy(sigma->0) = -444.17949149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3904383E-04 (-0.5737493E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1694215 magnetization
Broyden mixing:
rms(total) = 0.27531E-03 rms(broyden)= 0.27502E-03
rms(prec ) = 0.30741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
7.0163 2.9653 2.9653 2.5146 1.6421 0.2541 0.9891 0.9891 1.1585 1.1585
1.1924 1.1924 1.0220 0.8691 0.8691 0.8119 0.8119 0.7640 0.7640 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.87061181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67142651
PAW double counting = 35026.52260800 -34357.03235682
entropy T*S EENTRO = -0.02128059
eigenvalues EBANDS = -2561.92258763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18662322 eV
energy without entropy = -444.16534264 energy(sigma->0) = -444.17952970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2710533E-04 (-0.1661258E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1694712 magnetization
Broyden mixing:
rms(total) = 0.24150E-03 rms(broyden)= 0.24050E-03
rms(prec ) = 0.26434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
7.2490 3.3520 2.8127 2.4118 1.9660 0.9914 0.9914 1.1510 1.1510 1.2610
1.2610 0.2541 1.1079 1.1079 0.8710 0.8710 0.8128 0.8128 0.7544 0.7544
0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.89683876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67139137
PAW double counting = 35026.84478557 -34357.35469477
entropy T*S EENTRO = -0.02126471
eigenvalues EBANDS = -2561.89620814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18665033 eV
energy without entropy = -444.16538562 energy(sigma->0) = -444.17956209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1274694E-04 (-0.1283264E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1693953 magnetization
Broyden mixing:
rms(total) = 0.16673E-03 rms(broyden)= 0.16664E-03
rms(prec ) = 0.18330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
7.3651 3.7564 2.8382 2.3190 2.3190 0.9806 0.9806 0.2541 1.1914 1.1914
1.0945 1.0945 1.1540 1.1139 0.9099 0.9099 0.8314 0.8314 0.8139 0.8139
0.6792 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.92022965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67173856
PAW double counting = 35027.56942629 -34358.07961895
entropy T*S EENTRO = -0.02126558
eigenvalues EBANDS = -2561.87289286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18666308 eV
energy without entropy = -444.16539750 energy(sigma->0) = -444.17957455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5289097E-05 (-0.3110392E-07)
number of electron 325.9999844 magnetization
augmentation part 9.1693953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.58430490
-Hartree energ DENC = -36452.92115669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67129155
PAW double counting = 35027.33925670 -34357.84931213
entropy T*S EENTRO = -0.02126491
eigenvalues EBANDS = -2561.87166201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18666837 eV
energy without entropy = -444.16540346 energy(sigma->0) = -444.17958006
--------------------------------------------------------------------------------------------------------
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 -89.5208 2 -89.5703 3 -89.5217 4 -89.5334 5 -89.6717
6 -89.6894 7 -89.3902 8 -89.8701 9 -89.4031 10 -89.8618
11 -90.4904 12 -89.4959 13 -89.5363 14 -89.4991 15 -89.5787
16 -89.6431 17 -89.6806 18 -89.5116 19 -89.8610 20 -89.5178
21 -89.8710 22 -89.5201 23 -89.5751 24 -89.5204 25 -89.5308
26 -89.8198 27 -89.6532 28 -89.3815 29 -89.8720 30 -89.3835
31 -89.8637 32 -89.4978 33 -89.5358 34 -89.4992 35 -89.5813
36 -89.6258 37 -89.7945 38 -89.5409 39 -89.8610 40 -89.5396
41 -89.8703 42 -90.4664 43 -76.5814 44 -76.5569 45 -76.6720
46 -76.6765 47 -76.4749 48 -76.3337 49 -76.6759 50 -76.6735
51 -76.3024 52 -76.5268 53 -76.6700 54 -76.6744 55 -76.4930
56 -76.4972 57 -76.6757 58 -76.6697 59 -39.7719 60 -39.9770
61 -40.0119 62 -39.6977 63 -41.1375 64 -40.0081 65 -39.9824
66 -40.2158 67 -39.7091 68 -39.9833 69 -40.0077 70 -39.6553
71 -40.0108 72 -39.9774 73 -38.1429 74 -68.3858 75 -80.8303
76 -80.8575 77 -80.5813 78 -80.7657 79 -80.3858 80 -80.0655
E-fermi : -0.4632 XC(G=0): -5.5634 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.8269 2.00000
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181 2.0006 -0.00000
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185 2.4545 -0.00000
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200 3.4648 -0.00000
201 3.4752 -0.00000
202 3.4838 -0.00000
203 3.5098 -0.00000
204 3.5140 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1595 2.00000
3 -24.8261 2.00000
4 -24.7129 2.00000
5 -24.5897 2.00000
6 -21.2561 2.00000
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8 -21.2231 2.00000
9 -21.2215 2.00000
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11 -21.1484 2.00000
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13 -20.9149 2.00000
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16 -20.5610 2.00000
17 -20.5587 2.00000
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20 -20.5182 2.00000
21 -20.3465 2.00000
22 -20.3224 2.00000
23 -16.2111 2.00000
24 -11.5275 2.00000
25 -11.5173 2.00000
26 -10.9400 2.00000
27 -10.9013 2.00000
28 -10.7363 2.00000
29 -10.6429 2.00000
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31 -10.5116 2.00000
32 -10.4940 2.00000
33 -10.3716 2.00000
34 -10.3122 2.00000
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36 -10.0757 2.00000
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39 -9.9602 2.00000
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43 -9.3271 2.00000
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66 -7.0906 2.00000
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70 -6.8515 2.00000
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75 -6.2256 2.00000
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89 -5.2000 2.00000
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95 -5.0641 2.00000
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100 -4.8392 2.00000
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103 -4.7218 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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5 -24.5900 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 27699.04605-33066.03118 27095.50386 44.88086 -55.32450 -158.55270
Hartree 32134.35450-26820.82851 31139.37046 43.21240 -49.18292 -96.95993
E(xc) -1328.18082 -1329.78891 -1327.67173 0.02222 0.04915 -0.22211
Local -64076.50172 55609.51821-62467.21106 -98.94691 103.38750 230.73869
n-local 897.10845 907.31932 907.98682 -0.94082 -0.31455 -0.18721
augment -27.29927 -17.24999 -24.73507 0.34148 0.38092 5.41209
Kinetic 4556.57665 4554.25809 4514.13831 9.70941 0.09349 17.29104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3394910 -18.2463144 -18.0617398 -1.7213583 -0.9109060 -2.4801241
in kB -0.2586097 -13.8992612 -13.7586603 -1.3112571 -0.6938892 -1.8892524
external PRESSURE = -9.3055104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.810E+00 0.466E+01 -.497E-05 0.174E-03 0.172E-04
0.973E+01 -.130E+03 -.788E+01 -.101E+02 0.134E+03 0.813E+01 0.441E+00 -.534E+01 -.399E+00 -.536E-04 -.631E-03 0.427E-04
0.595E+01 -.493E+03 -.473E+01 -.623E+01 0.492E+03 0.471E+01 0.218E+00 0.194E+01 0.585E-01 -.669E-04 -.209E-02 0.450E-04
-.208E+03 -.745E+03 -.497E+02 0.249E+03 0.758E+03 0.432E+02 -.412E+02 -.125E+02 0.655E+01 0.234E-03 -.196E-02 0.220E-03
-.533E+02 -.774E+03 0.328E+03 0.628E+02 0.794E+03 -.374E+03 -.909E+01 -.199E+02 0.447E+02 -.131E-03 -.186E-02 -.240E-03
0.513E+02 -.777E+03 -.324E+03 -.613E+02 0.795E+03 0.368E+03 0.993E+01 -.179E+02 -.432E+02 0.937E-04 -.173E-02 0.228E-03
0.210E+03 -.742E+03 0.509E+02 -.250E+03 0.755E+03 -.447E+02 0.402E+02 -.123E+02 -.628E+01 -.199E-03 -.197E-02 -.102E-03
0.207E+03 -.698E+03 -.199E+03 -.221E+03 0.704E+03 0.212E+03 0.137E+02 -.619E+01 -.126E+02 -.335E-02 0.360E-03 0.326E-02
-.217E+03 -.683E+03 0.213E+03 0.232E+03 0.687E+03 -.226E+03 -.139E+02 -.328E+01 0.125E+02 0.289E-02 0.914E-03 -.277E-02
-----------------------------------------------------------------------------------------------
-.812E+02 0.186E+01 0.874E+00 0.568E-13 -.102E-11 0.142E-12 0.812E+02 -.190E+01 -.882E+00 -.431E-03 -.205E-01 0.627E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49659 7.76631 0.68757 0.003342 -0.004500 0.005436
6.49891 9.75114 4.81877 -0.000980 0.002143 0.002455
0.74782 7.76706 2.09428 0.002134 -0.001618 -0.009670
0.75116 9.69717 3.44746 -0.000013 0.006112 0.002901
6.54133 13.69418 4.71207 0.009989 -0.138202 -0.100074
0.79200 13.60245 3.34386 -0.002347 -0.033474 0.032927
6.50734 11.59578 0.70658 0.002643 0.010366 -0.002017
6.46835 5.79503 4.78989 0.002404 0.012142 -0.012324
0.75872 11.60215 2.09245 0.000200 -0.003372 0.001236
0.72142 5.77933 3.40600 0.006987 0.009240 0.009571
2.69171 16.64045 5.62138 -0.582175 -0.153265 1.295219
6.49505 7.78277 6.11398 -0.000208 -0.000059 0.012689
6.50676 9.69986 10.17548 -0.006131 0.005098 -0.002430
0.74825 7.78419 7.51132 0.004912 0.001481 -0.011640
0.75768 9.75757 8.80031 0.001187 -0.000707 0.005775
6.51249 13.58905 10.28822 -0.002797 -0.036915 -0.089610
0.75184 13.68854 8.90798 -0.077634 -0.014249 0.151516
6.51132 11.74813 6.10096 -0.002193 -0.005363 -0.003953
6.46835 5.77639 10.21755 -0.000166 0.006955 -0.009412
0.75665 11.74994 7.50950 0.000476 0.011682 -0.013259
0.72082 5.79547 8.83314 0.002373 0.013078 0.007883
2.66298 7.76504 0.68771 0.002807 -0.000657 0.008725
2.67006 9.74457 4.81533 -0.002990 0.003457 0.000487
4.58010 7.76311 2.09140 -0.003499 0.001676 -0.006017
4.58609 9.69351 3.44337 -0.004102 0.000603 0.000806
2.72368 13.64856 4.69594 -0.017914 -0.190793 -0.150209
4.63823 13.59904 3.32950 0.009727 -0.099346 0.028516
2.67115 11.59360 0.71066 -0.009409 0.004216 -0.002234
2.63844 5.79268 4.78962 0.000226 0.012213 -0.015005
4.59358 11.59628 2.08517 0.001427 0.005502 0.012223
4.55358 5.77484 3.40255 0.002267 0.012580 0.014236
2.66501 7.77936 6.11477 0.000383 0.003140 0.009703
2.66966 9.69889 10.17701 0.003745 0.005729 0.000646
4.58021 7.78434 7.51311 0.003600 -0.000507 -0.008836
4.58859 9.75464 8.80664 -0.003313 -0.001974 0.003664
2.66272 13.58687 10.29738 -0.013873 -0.008520 -0.102284
4.57572 13.64796 8.93236 0.003538 -0.031166 0.091511
2.67570 11.73151 6.10848 0.005651 -0.010900 0.008841
2.63575 5.77561 10.21811 -0.001464 0.006396 -0.009834
4.59471 11.73935 7.50576 -0.004475 0.001780 -0.002513
4.55187 5.79569 8.83434 0.005926 0.011747 0.006078
4.62878 16.66933 8.02774 0.012058 -0.058362 -0.077259
2.76471 15.01273 5.62051 0.198540 0.269764 0.016048
0.85541 14.92967 2.30649 0.005191 0.028902 0.002533
2.55354 4.49815 5.86984 0.002724 -0.013093 0.005997
0.63707 4.47156 2.34162 -0.001604 -0.017789 -0.009584
2.76211 14.90639 0.49777 0.009300 0.037725 0.042801
0.81430 15.10014 8.06103 2.753932 -2.456193 0.110318
2.55236 4.46808 0.44557 0.000823 -0.013680 0.005505
0.63827 4.50430 7.74867 0.001801 -0.014136 -0.005978
6.45656 15.08692 5.59714 -0.109089 0.080935 0.086113
4.70503 14.90592 2.27379 -0.010812 0.078544 0.017269
6.38538 4.50244 5.87235 0.000964 -0.015137 0.004968
4.47015 4.46613 2.33937 -0.001579 -0.013797 -0.006789
6.60564 14.91854 0.48012 -0.005062 0.040400 0.044575
4.53257 15.04393 8.05065 -0.011229 0.062292 -0.035483
6.38605 4.46915 0.44549 -0.000256 -0.011929 0.006097
4.46923 4.50539 7.74915 0.000681 -0.017854 -0.007055
0.09019 15.02072 1.65417 -0.008136 -0.005982 -0.010067
7.14619 4.41975 6.52477 0.000682 0.003685 -0.002506
1.39549 4.38286 1.68933 0.002264 0.006802 0.000081
2.00070 15.02234 1.15120 0.004470 -0.013549 -0.016673
0.16108 15.73788 7.99940 -2.669451 2.440411 -0.144664
7.14339 4.38468 1.10000 0.002400 0.004408 -0.002963
1.39945 4.41964 7.09725 0.000787 0.004005 0.000232
7.19700 15.72258 5.62522 0.104387 0.072821 -0.017781
3.92710 15.01301 1.63831 -0.014134 -0.007651 -0.019797
3.31348 4.41542 6.52288 0.003938 0.004655 -0.001207
5.22769 4.37977 1.68548 0.002719 0.006026 0.002907
5.83948 15.01935 1.13554 0.018291 -0.005329 -0.026429
3.31132 4.38069 1.09758 0.000660 0.004713 -0.000212
5.23031 4.42206 7.09725 0.001852 0.003993 0.001981
3.51341 18.44095 6.94521 0.075281 -1.881317 -0.146295
3.60757 17.34026 6.86156 -0.055675 1.474717 0.032805
6.18972 17.02049 7.81479 0.016542 0.028949 0.006693
2.98486 17.22917 4.20051 0.390846 0.292965 -0.972610
4.30703 17.24728 9.48026 -0.016374 0.035705 0.052752
1.12025 16.97982 5.82365 -0.116303 0.006271 -0.043759
3.24164 20.08583 7.22727 -0.499873 -0.022107 0.448677
4.41320 20.17478 6.16792 0.568181 0.167470 -0.502964
-----------------------------------------------------------------------------------
total drift: -0.017798 -0.054261 -0.006926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1866683659 eV
energy without entropy= -444.1654034600 energy(sigma->0) = -444.17958006
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 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 0.704 0.927 0.165 1.797
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.630 0.966 0.498 2.094
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
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 0.703 0.924 0.168 1.795
18 0.725 0.920 0.056 1.700
19 0.706 0.918 0.148 1.772
20 0.725 0.919 0.056 1.700
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 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.922 0.167 1.793
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
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 1.708
36 0.709 0.929 0.152 1.790
37 0.704 0.918 0.166 1.787
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.486 2.068
43 1.236 2.975 0.005 4.217
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 1.240 2.991 0.011 4.242
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.946 0.010 4.200
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
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 0.143
63 0.168 0.008 0.001 0.176
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.003 0.000 0.133
74 0.957 2.235 0.007 3.199
75 1.472 3.755 0.005 5.232
76 1.474 3.762 0.006 5.242
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.504 3.561 0.005 5.070
80 1.506 3.548 0.005 5.059
--------------------------------------------------
tot 61.82 110.48 5.03 177.33
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 785.002
User time (sec): 783.118
System time (sec): 1.884
Elapsed time (sec): 785.489
Maximum memory used (kb): 1595068.
Average memory used (kb): N/A
Minor page faults: 174534
Major page faults: 0
Voluntary context switches: 10815