./iterations/neb0_image02_iter31_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 15:09:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.524- 76 1.59 78 1.62 43 1.62 74 1.68
12 0.848 0.308 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 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.64 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 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 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.38
39 0.345 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 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.597 0.747- 63 1.01 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.623 0.736- 48 1.01
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.520- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.69
75 0.805 0.674 0.722- 42 1.61
76 0.377 0.680 0.390- 11 1.59
77 0.559 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.434 0.792 0.659- 80 1.65
80 0.571 0.780 0.546- 79 1.65
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848106870 0.306892790 0.063230890
0.848397050 0.385095210 0.444665250
0.097990750 0.306844020 0.193001900
0.098221600 0.383033950 0.317941760
0.854633420 0.541014850 0.435519610
0.103697820 0.537348290 0.308428310
0.849073430 0.458231060 0.065172250
0.844579960 0.229082590 0.442028060
0.099416130 0.458288930 0.192927550
0.094515260 0.228388610 0.314156340
0.337557190 0.657077770 0.524364350
0.848352190 0.307503720 0.564445830
0.849146610 0.383340020 0.938989790
0.098320160 0.307773080 0.693468870
0.099239760 0.385795010 0.812278460
0.848901220 0.537083290 0.948615980
0.098973610 0.541314820 0.822968030
0.849944980 0.463980620 0.562494380
0.844639280 0.228322550 0.942655500
0.098842940 0.464649470 0.693104790
0.094652250 0.229142380 0.815000660
0.347988890 0.306869770 0.063273340
0.348685650 0.384904520 0.444271100
0.598054930 0.306847900 0.192859650
0.598836680 0.382976890 0.317814950
0.355104170 0.539611290 0.433581960
0.605412680 0.537743630 0.308322450
0.349835710 0.458132670 0.066033350
0.344635620 0.228925660 0.441930580
0.600085810 0.458443950 0.193582040
0.594611530 0.228412310 0.314032520
0.348181010 0.307325870 0.564417910
0.349010540 0.383392340 0.939378900
0.598261160 0.307659960 0.693303220
0.599030760 0.385596790 0.812395520
0.347922680 0.536680740 0.950093380
0.596759710 0.539377640 0.824066140
0.349374620 0.463659250 0.563246120
0.344554090 0.228299080 0.942752220
0.599886690 0.464100990 0.692559130
0.594574780 0.229081530 0.815040070
0.602190310 0.658512320 0.742295950
0.361477240 0.593388240 0.518800950
0.111639750 0.589607510 0.212266430
0.333667370 0.177711180 0.541362220
0.083434190 0.176717200 0.215997940
0.361814110 0.588673800 0.046296580
0.122280000 0.597178700 0.747414830
0.333496010 0.176695570 0.041081910
0.083686600 0.178220010 0.714763920
0.847624040 0.595081210 0.521609850
0.613926160 0.589355710 0.210820530
0.833566200 0.177937250 0.541632920
0.583655740 0.176724790 0.215909530
0.862096910 0.589319670 0.044456860
0.592504860 0.594285390 0.742547050
0.833680690 0.176746200 0.041054300
0.583573510 0.178131690 0.714884490
0.011833440 0.593247970 0.151826110
0.932878090 0.174663250 0.601809780
0.182490860 0.173245250 0.155845550
0.261759780 0.593316740 0.106041500
0.023317750 0.622863410 0.736240840
0.932633740 0.173329680 0.101336200
0.183096060 0.174806480 0.654721260
0.942547480 0.621079260 0.520393010
0.512909520 0.593311570 0.151386530
0.432872200 0.174420990 0.601601490
0.682636510 0.173272970 0.155677140
0.762142670 0.593515780 0.104799970
0.432541510 0.173249490 0.101264940
0.682964490 0.174796700 0.654787600
0.456226650 0.723897460 0.639729560
0.462329510 0.682859910 0.636577680
0.804580680 0.673695520 0.721531920
0.377214570 0.679771460 0.390101930
0.559421360 0.681021460 0.876684320
0.132239310 0.669606720 0.545263490
0.434139440 0.792355680 0.659373910
0.570943170 0.779574330 0.545647240
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)
0.84810687 0.30689279 0.06323089
0.84839705 0.38509521 0.44466525
0.09799075 0.30684402 0.19300190
0.09822160 0.38303395 0.31794176
0.85463342 0.54101485 0.43551961
0.10369782 0.53734829 0.30842831
0.84907343 0.45823106 0.06517225
0.84457996 0.22908259 0.44202806
0.09941613 0.45828893 0.19292755
0.09451526 0.22838861 0.31415634
0.33755719 0.65707777 0.52436435
0.84835219 0.30750372 0.56444583
0.84914661 0.38334002 0.93898979
0.09832016 0.30777308 0.69346887
0.09923976 0.38579501 0.81227846
0.84890122 0.53708329 0.94861598
0.09897361 0.54131482 0.82296803
0.84994498 0.46398062 0.56249438
0.84463928 0.22832255 0.94265550
0.09884294 0.46464947 0.69310479
0.09465225 0.22914238 0.81500066
0.34798889 0.30686977 0.06327334
0.34868565 0.38490452 0.44427110
0.59805493 0.30684790 0.19285965
0.59883668 0.38297689 0.31781495
0.35510417 0.53961129 0.43358196
0.60541268 0.53774363 0.30832245
0.34983571 0.45813267 0.06603335
0.34463562 0.22892566 0.44193058
0.60008581 0.45844395 0.19358204
0.59461153 0.22841231 0.31403252
0.34818101 0.30732587 0.56441791
0.34901054 0.38339234 0.93937890
0.59826116 0.30765996 0.69330322
0.59903076 0.38559679 0.81239552
0.34792268 0.53668074 0.95009338
0.59675971 0.53937764 0.82406614
0.34937462 0.46365925 0.56324612
0.34455409 0.22829908 0.94275222
0.59988669 0.46410099 0.69255913
0.59457478 0.22908153 0.81504007
0.60219031 0.65851232 0.74229595
0.36147724 0.59338824 0.51880095
0.11163975 0.58960751 0.21226643
0.33366737 0.17771118 0.54136222
0.08343419 0.17671720 0.21599794
0.36181411 0.58867380 0.04629658
0.12228000 0.59717870 0.74741483
0.33349601 0.17669557 0.04108191
0.08368660 0.17822001 0.71476392
0.84762404 0.59508121 0.52160985
0.61392616 0.58935571 0.21082053
0.83356620 0.17793725 0.54163292
0.58365574 0.17672479 0.21590953
0.86209691 0.58931967 0.04445686
0.59250486 0.59428539 0.74254705
0.83368069 0.17674620 0.04105430
0.58357351 0.17813169 0.71488449
0.01183344 0.59324797 0.15182611
0.93287809 0.17466325 0.60180978
0.18249086 0.17324525 0.15584555
0.26175978 0.59331674 0.10604150
0.02331775 0.62286341 0.73624084
0.93263374 0.17332968 0.10133620
0.18309606 0.17480648 0.65472126
0.94254748 0.62107926 0.52039301
0.51290952 0.59331157 0.15138653
0.43287220 0.17442099 0.60160149
0.68263651 0.17327297 0.15567714
0.76214267 0.59351578 0.10479997
0.43254151 0.17324949 0.10126494
0.68296449 0.17479670 0.65478760
0.45622665 0.72389746 0.63972956
0.46232951 0.68285991 0.63657768
0.80458068 0.67369552 0.72153192
0.37721457 0.67977146 0.39010193
0.55942136 0.68102146 0.87668432
0.13223931 0.66960672 0.54526349
0.43413944 0.79235568 0.65937391
0.57094317 0.77957433 0.54564724
position of ions in cartesian coordinates (Angst):
6.49912776 7.77242818 0.68524959
6.50135143 9.75299831 4.81895293
0.75091292 7.77119302 2.09161177
0.75268194 9.70079442 3.44561752
6.54914136 13.70185029 4.71983925
0.79464676 13.60899026 3.34251779
6.50653460 11.60525147 0.70628862
6.47210069 5.80179149 4.79037301
0.76183575 11.60671710 2.09080602
0.72427989 5.78421561 3.40459394
2.58673450 16.64128302 5.68267280
6.50100767 7.78790071 6.11704622
6.50709539 9.70854601 10.17607649
0.75343722 7.79472258 7.51530245
0.76048420 9.77072158 8.80287286
6.50521494 13.60227882 10.28039802
0.75844467 13.70944739 8.91871851
6.51321338 11.75086598 6.09589784
6.47255527 5.78254257 10.21580274
0.75744333 11.76780541 7.51135682
0.72532966 5.80330574 8.83237405
2.66667366 7.77184517 0.68570964
2.67201300 9.74816885 4.81468142
4.58295473 7.77129128 2.09007017
4.58894536 9.69934931 3.44424325
2.72119877 13.66630345 4.69884043
4.63933791 13.61900272 3.34137055
2.68082603 11.60275963 0.71562058
2.64097722 5.79781705 4.78931660
4.59851757 11.61064317 2.09789890
4.55656762 5.78481585 3.40325207
2.66814590 7.78339645 6.11674364
2.67450267 9.70987108 10.18029338
4.58453510 7.79185768 7.51350725
4.59043262 9.76570142 8.80414147
2.66616629 13.59208376 10.29640898
4.57302933 13.66038599 8.93061902
2.67729265 11.74272690 6.10404465
2.64035245 5.78194816 10.21685092
4.59699169 11.75391449 7.50544336
4.55628600 5.80176465 8.83280115
4.61464456 16.67761472 8.04445421
2.77003624 15.02826924 5.62238078
0.85550657 14.93251772 2.30038649
2.55692642 4.50074889 5.86688313
0.63936454 4.47557515 2.34082584
2.77261771 14.90887039 0.50172807
0.93704387 15.12426719 8.09992884
2.55561327 4.47502734 0.44521534
0.64129878 4.51363562 7.74608244
6.49542778 15.07114574 5.65282156
4.70457756 14.92614058 2.28471690
6.38770115 4.50647438 5.86981678
4.47261230 4.47576738 2.33986771
6.60633483 14.92522783 0.48179055
4.54042399 15.05099064 8.04717544
6.38857850 4.47630961 0.44491612
4.47198216 4.51139881 7.74738909
0.09068083 15.02471674 1.64537903
7.14873809 4.42355640 6.52196906
1.39844571 4.38764385 1.68893875
2.00589137 15.02645842 1.14919931
0.17868625 15.77476329 7.97883341
7.14686561 4.38978214 1.09820675
1.40308342 4.42718387 7.09538452
7.22283559 15.72957755 5.63963435
3.93047694 15.02632748 1.64061519
3.31714296 4.41742088 6.51971176
5.23111184 4.38834589 1.68711364
5.84037549 15.03149935 1.13574452
3.31460885 4.38775123 1.09743448
5.23362518 4.42693618 7.09610347
3.49611044 18.33357185 6.93291557
3.54287727 17.29424665 6.89875783
6.16558221 17.06214748 7.81942902
2.89063297 17.21602795 4.22763604
4.28690182 17.24768570 9.50085591
1.01336306 16.95859371 5.90916221
3.32685394 20.06735842 7.14580650
4.37519461 19.74365540 5.91332101
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2345
Maximum index for augmentation-charges 4217 (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) : 0.2089273E+04 (-0.1160723E+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 = 22064.12756235
-Hartree energ DENC = -36247.78799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74905845
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01727328
eigenvalues EBANDS = -536.91992411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.27333092 eV
energy without entropy = 2089.25605763 energy(sigma->0) = 2089.26757316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231005E+04 (-0.2143484E+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 = 22064.12756235
-Hartree energ DENC = -36247.78799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74905845
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00686759
eigenvalues EBANDS = -2767.91479330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.73194397 eV
energy without entropy = -141.73881156 energy(sigma->0) = -141.73423317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3203567E+03 (-0.3165545E+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 = 22064.12756235
-Hartree energ DENC = -36247.78799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74905845
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00059308
eigenvalues EBANDS = -3088.26524109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.08866626 eV
energy without entropy = -462.08925934 energy(sigma->0) = -462.08886396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1352857E+02 (-0.1332765E+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 = 22064.12756235
-Hartree energ DENC = -36247.78799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74905845
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02984980
eigenvalues EBANDS = -3101.76337195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.61724001 eV
energy without entropy = -475.58739021 energy(sigma->0) = -475.60729008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5151730E+00 (-0.5147831E+00)
number of electron 325.9999774 magnetization
augmentation part 12.3435998 magnetization
Broyden mixing:
rms(total) = 0.43408E+01 rms(broyden)= 0.43377E+01
rms(prec ) = 0.45454E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36247.78799194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74905845
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03029041
eigenvalues EBANDS = -3102.27810439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.13241306 eV
energy without entropy = -476.10212265 energy(sigma->0) = -476.12231625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1974647E+02 (-0.1941536E+02)
number of electron 325.9999821 magnetization
augmentation part 7.8747366 magnetization
Broyden mixing:
rms(total) = 0.40878E+01 rms(broyden)= 0.40860E+01
rms(prec ) = 0.44867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36634.96900197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01854833
PAW double counting = 19965.60475124 -19297.20837017
entropy T*S EENTRO = 0.01879258
eigenvalues EBANDS = -2715.86009959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.38594303 eV
energy without entropy = -456.40473561 energy(sigma->0) = -456.39220722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3988946E+01 (-0.4275807E+01)
number of electron 325.9999802 magnetization
augmentation part 9.6100834 magnetization
Broyden mixing:
rms(total) = 0.22024E+01 rms(broyden)= 0.21999E+01
rms(prec ) = 0.23440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1627 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36673.66025818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42497362
PAW double counting = 23612.01014027 -22941.56250918
entropy T*S EENTRO = -0.02120893
eigenvalues EBANDS = -2673.59757111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.39699695 eV
energy without entropy = -452.37578802 energy(sigma->0) = -452.38992730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7006159E+01 (-0.9745667E+00)
number of electron 325.9999799 magnetization
augmentation part 9.5887135 magnetization
Broyden mixing:
rms(total) = 0.12239E+01 rms(broyden)= 0.12237E+01
rms(prec ) = 0.13464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
0.3991 0.9512 1.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36719.82198918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27598073
PAW double counting = 29112.71609708 -28443.22893689
entropy T*S EENTRO = -0.03714805
eigenvalues EBANDS = -2624.30427841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39083816 eV
energy without entropy = -445.35369011 energy(sigma->0) = -445.37845548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1757289E+01 (-0.6333870E+01)
number of electron 325.9999775 magnetization
augmentation part 8.8302652 magnetization
Broyden mixing:
rms(total) = 0.11319E+01 rms(broyden)= 0.11226E+01
rms(prec ) = 0.11811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
1.9318 0.9666 0.3747 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36746.13820173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49246938
PAW double counting = 34718.48595466 -34050.08534064
entropy T*S EENTRO = 0.02834297
eigenvalues EBANDS = -2604.94078807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14812687 eV
energy without entropy = -447.17646984 energy(sigma->0) = -447.15757452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7187733E+00 (-0.2093280E+00)
number of electron 325.9999778 magnetization
augmentation part 8.8326015 magnetization
Broyden mixing:
rms(total) = 0.10002E+01 rms(broyden)= 0.99980E+00
rms(prec ) = 0.10515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
1.7548 0.9473 0.4083 0.7777 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36746.39044185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49964221
PAW double counting = 34773.69507946 -34105.03480791
entropy T*S EENTRO = 0.02925120
eigenvalues EBANDS = -2604.23751323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42935356 eV
energy without entropy = -446.45860476 energy(sigma->0) = -446.43910396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1277436E+01 (-0.1255147E+00)
number of electron 325.9999782 magnetization
augmentation part 8.9227940 magnetization
Broyden mixing:
rms(total) = 0.69493E+00 rms(broyden)= 0.69470E+00
rms(prec ) = 0.73927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
1.7393 1.7393 1.3092 0.8360 0.4152 0.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36742.61907186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86487370
PAW double counting = 34015.94449220 -33346.66992199
entropy T*S EENTRO = 0.00334670
eigenvalues EBANDS = -2606.68507336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15191806 eV
energy without entropy = -445.15526476 energy(sigma->0) = -445.15303362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1750272E+00 (-0.2670783E+00)
number of electron 325.9999805 magnetization
augmentation part 9.7265051 magnetization
Broyden mixing:
rms(total) = 0.13794E+01 rms(broyden)= 0.13691E+01
rms(prec ) = 0.15045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
2.2815 1.1109 1.1109 0.8291 0.8291 0.4036 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36753.01804709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77116771
PAW double counting = 33741.80642526 -33071.93679863
entropy T*S EENTRO = 0.02078389
eigenvalues EBANDS = -2596.62985858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.97689088 eV
energy without entropy = -444.99767477 energy(sigma->0) = -444.98381885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4795990E+00 (-0.7223591E+00)
number of electron 325.9999778 magnetization
augmentation part 8.9867884 magnetization
Broyden mixing:
rms(total) = 0.40584E+00 rms(broyden)= 0.38144E+00
rms(prec ) = 0.42708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.3352 1.1079 1.1079 0.7921 0.7921 0.4348 0.4598 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36751.74057096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98847747
PAW double counting = 34686.19428590 -34016.61700642
entropy T*S EENTRO = 0.00326334
eigenvalues EBANDS = -2598.33517779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49729190 eV
energy without entropy = -444.50055524 energy(sigma->0) = -444.49837968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1763247E-01 (-0.2008398E-01)
number of electron 325.9999779 magnetization
augmentation part 8.9731293 magnetization
Broyden mixing:
rms(total) = 0.36580E+00 rms(broyden)= 0.36477E+00
rms(prec ) = 0.41126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
2.2760 1.1914 1.1914 0.7486 0.7486 0.5713 0.5713 0.4260 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36753.97575244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92947760
PAW double counting = 34707.48412440 -34037.90011333
entropy T*S EENTRO = 0.01456245
eigenvalues EBANDS = -2596.07665962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51492436 eV
energy without entropy = -444.52948682 energy(sigma->0) = -444.51977852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2063543E+00 (-0.3594756E-02)
number of electron 325.9999781 magnetization
augmentation part 9.0509840 magnetization
Broyden mixing:
rms(total) = 0.19789E+00 rms(broyden)= 0.19765E+00
rms(prec ) = 0.22580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
2.3636 1.7851 1.7851 0.8943 0.8943 0.7053 0.7053 0.5658 0.4038 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36758.34009885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88176336
PAW double counting = 34645.97833542 -33976.32734408
entropy T*S EENTRO = -0.02222957
eigenvalues EBANDS = -2591.48843292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30857008 eV
energy without entropy = -444.28634051 energy(sigma->0) = -444.30116023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2266653E-01 (-0.2920259E-01)
number of electron 325.9999785 magnetization
augmentation part 9.1557069 magnetization
Broyden mixing:
rms(total) = 0.59437E-01 rms(broyden)= 0.53732E-01
rms(prec ) = 0.56607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.4428 1.8766 1.8766 0.9963 0.9963 0.6749 0.6749 0.7323 0.6294 0.4015
0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36767.10777543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03469392
PAW double counting = 34776.80513819 -34107.16996435
entropy T*S EENTRO = -0.01831792
eigenvalues EBANDS = -2582.83911453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28590356 eV
energy without entropy = -444.26758564 energy(sigma->0) = -444.27979758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2295047E-01 (-0.1809273E-02)
number of electron 325.9999784 magnetization
augmentation part 9.1314164 magnetization
Broyden mixing:
rms(total) = 0.47335E-01 rms(broyden)= 0.47321E-01
rms(prec ) = 0.52822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.5905 1.7464 1.7464 1.2371 1.0090 0.9318 0.9318 0.6924 0.6924 0.5756
0.4016 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36771.10424745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17628730
PAW double counting = 34868.69812579 -34199.09492773
entropy T*S EENTRO = -0.02039565
eigenvalues EBANDS = -2578.97313284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30885403 eV
energy without entropy = -444.28845838 energy(sigma->0) = -444.30205548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5770206E-02 (-0.6532723E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1792551 magnetization
Broyden mixing:
rms(total) = 0.85381E-01 rms(broyden)= 0.84413E-01
rms(prec ) = 0.93196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.5265 1.6547 1.6547 1.6146 1.0847 1.0847 0.7968 0.7968 0.6404 0.6404
0.5342 0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36775.06431026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23965303
PAW double counting = 34906.82801343 -34237.22631691
entropy T*S EENTRO = -0.02763469
eigenvalues EBANDS = -2575.07346540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31462423 eV
energy without entropy = -444.28698955 energy(sigma->0) = -444.30541267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2924346E-02 (-0.2768066E-03)
number of electron 325.9999785 magnetization
augmentation part 9.1546476 magnetization
Broyden mixing:
rms(total) = 0.23687E-01 rms(broyden)= 0.23376E-01
rms(prec ) = 0.25849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.5403 2.0053 2.0053 1.1200 1.1200 1.1776 0.8816 0.8054 0.8054 0.6921
0.6921 0.4012 0.4012 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36775.79742044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25829514
PAW double counting = 34913.22127094 -34243.62880178
entropy T*S EENTRO = -0.01972502
eigenvalues EBANDS = -2574.35475529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31169989 eV
energy without entropy = -444.29197487 energy(sigma->0) = -444.30512488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2481774E-02 (-0.2060233E-03)
number of electron 325.9999784 magnetization
augmentation part 9.1306326 magnetization
Broyden mixing:
rms(total) = 0.34937E-01 rms(broyden)= 0.34427E-01
rms(prec ) = 0.38058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.6373 1.8231 1.8231 1.7320 1.7320 1.0827 1.0827 0.8919 0.7433 0.7433
0.6449 0.6449 0.4012 0.4012 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36776.23937255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29045536
PAW double counting = 34928.85905194 -34259.27943588
entropy T*S EENTRO = -0.01982571
eigenvalues EBANDS = -2573.93449138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31418166 eV
energy without entropy = -444.29435596 energy(sigma->0) = -444.30757309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2654775E-03 (-0.7433870E-04)
number of electron 325.9999785 magnetization
augmentation part 9.1438222 magnetization
Broyden mixing:
rms(total) = 0.33025E-02 rms(broyden)= 0.24984E-02
rms(prec ) = 0.34047E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
2.5541 2.5541 1.8613 1.8613 1.2514 1.2514 1.0364 1.0364 0.9671 0.7313
0.7313 0.6344 0.6344 0.4012 0.4012 0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36777.76613942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30357868
PAW double counting = 34926.97814108 -34257.39379977
entropy T*S EENTRO = -0.01878063
eigenvalues EBANDS = -2572.42688364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31444714 eV
energy without entropy = -444.29566651 energy(sigma->0) = -444.30818693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1244689E-02 (-0.2814208E-04)
number of electron 325.9999785 magnetization
augmentation part 9.1472776 magnetization
Broyden mixing:
rms(total) = 0.69522E-02 rms(broyden)= 0.68829E-02
rms(prec ) = 0.76302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.9246 2.5109 1.9179 1.9179 1.2506 1.2506 1.0818 1.0818 1.0480 0.7325
0.7325 0.8239 0.6346 0.6346 0.4012 0.4012 0.5444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36778.45713021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30525984
PAW double counting = 34922.18502255 -34252.59837073
entropy T*S EENTRO = -0.01895486
eigenvalues EBANDS = -2571.74095499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31569183 eV
energy without entropy = -444.29673697 energy(sigma->0) = -444.30937354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5026823E-03 (-0.1086294E-04)
number of electron 325.9999785 magnetization
augmentation part 9.1468056 magnetization
Broyden mixing:
rms(total) = 0.60902E-02 rms(broyden)= 0.60849E-02
rms(prec ) = 0.68596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.9385 2.4897 1.9497 1.9497 1.3784 1.3784 1.0776 1.0776 0.9887 0.9887
0.7353 0.7353 0.8368 0.6363 0.6363 0.4012 0.4012 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36779.15222207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31464462
PAW double counting = 34926.95763730 -34257.37572948
entropy T*S EENTRO = -0.01897902
eigenvalues EBANDS = -2571.05098241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31619451 eV
energy without entropy = -444.29721549 energy(sigma->0) = -444.30986817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3329358E-03 (-0.7244136E-05)
number of electron 325.9999785 magnetization
augmentation part 9.1437524 magnetization
Broyden mixing:
rms(total) = 0.25578E-02 rms(broyden)= 0.24469E-02
rms(prec ) = 0.28208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.9019 2.9019 2.4341 1.7140 1.7140 1.1346 1.1346 1.1775 1.1775 0.9720
0.9720 0.8562 0.7388 0.7388 0.6386 0.6386 0.4012 0.4012 0.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36779.54105523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31924361
PAW double counting = 34929.02841670 -34259.44776665
entropy T*S EENTRO = -0.01877564
eigenvalues EBANDS = -2570.66602679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31652745 eV
energy without entropy = -444.29775181 energy(sigma->0) = -444.31026890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5115115E-03 (-0.6643120E-05)
number of electron 325.9999785 magnetization
augmentation part 9.1394225 magnetization
Broyden mixing:
rms(total) = 0.11269E-01 rms(broyden)= 0.11223E-01
rms(prec ) = 0.12431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
4.0952 2.7542 2.3474 1.8643 1.8643 1.2442 1.2442 1.2807 1.0222 1.0222
0.9103 0.9103 0.7348 0.7348 0.7828 0.6349 0.6349 0.4012 0.4012 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36780.06214914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32674995
PAW double counting = 34933.24297838 -34263.66542154
entropy T*S EENTRO = -0.01878979
eigenvalues EBANDS = -2570.14984338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31703896 eV
energy without entropy = -444.29824917 energy(sigma->0) = -444.31077570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7461046E-04 (-0.6389252E-05)
number of electron 325.9999785 magnetization
augmentation part 9.1441770 magnetization
Broyden mixing:
rms(total) = 0.14521E-02 rms(broyden)= 0.11306E-02
rms(prec ) = 0.12187E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
5.0587 2.7779 2.2754 1.9413 1.9413 1.3868 1.3868 1.1108 1.1108 1.0441
1.0441 0.9290 0.9290 0.7336 0.7336 0.8119 0.6351 0.6351 0.4012 0.4012
0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36780.53856267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32500716
PAW double counting = 34931.31430866 -34261.73415731
entropy T*S EENTRO = -0.01884823
eigenvalues EBANDS = -2569.67429774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31711357 eV
energy without entropy = -444.29826534 energy(sigma->0) = -444.31083083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1401346E-03 (-0.4822711E-05)
number of electron 325.9999785 magnetization
augmentation part 9.1455284 magnetization
Broyden mixing:
rms(total) = 0.24154E-02 rms(broyden)= 0.23842E-02
rms(prec ) = 0.26835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
5.0271 2.7368 2.2177 1.9367 1.9367 1.4025 1.4025 1.1209 1.1209 1.0420
1.0420 0.9427 0.9427 0.7337 0.7337 0.6351 0.6351 0.7856 0.4012 0.4012
0.5446 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36780.70324953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32398779
PAW double counting = 34928.97998272 -34259.39795723
entropy T*S EENTRO = -0.01889508
eigenvalues EBANDS = -2569.51055894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31725370 eV
energy without entropy = -444.29835863 energy(sigma->0) = -444.31095534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9866853E-05 (-0.2900508E-06)
number of electron 325.9999785 magnetization
augmentation part 9.1455284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.12756235
-Hartree energ DENC = -36780.70897708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32357569
PAW double counting = 34928.41316771 -34258.83085276
entropy T*S EENTRO = -0.01890522
eigenvalues EBANDS = -2569.50470846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31726357 eV
energy without entropy = -444.29835835 energy(sigma->0) = -444.31096183
--------------------------------------------------------------------------------------------------------
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 -89.5945 2 -89.6407 3 -89.5957 4 -89.6080 5 -89.7366
6 -89.7526 7 -89.4751 8 -89.9411 9 -89.4766 10 -89.9337
11 -90.5310 12 -89.5694 13 -89.6090 14 -89.5740 15 -89.6530
16 -89.7313 17 -89.7188 18 -89.5783 19 -89.9302 20 -89.5813
21 -89.9403 22 -89.5928 23 -89.6522 24 -89.5941 25 -89.6048
26 -89.8685 27 -89.7175 28 -89.4437 29 -89.9436 30 -89.4617
31 -89.9334 32 -89.5734 33 -89.6075 34 -89.5748 35 -89.6557
36 -89.6720 37 -89.8486 38 -89.6089 39 -89.9303 40 -89.6117
41 -89.9406 42 -90.4909 43 -76.5759 44 -76.5856 45 -76.7347
46 -76.7384 47 -76.5096 48 -76.3806 49 -76.7371 50 -76.7368
51 -76.3192 52 -76.5395 53 -76.7318 54 -76.7353 55 -76.5570
56 -76.5233 57 -76.7364 58 -76.7330 59 -39.7845 60 -40.0389
61 -40.0714 62 -39.7254 63 -39.9935 64 -40.0668 65 -40.0427
66 -40.1857 67 -39.7039 68 -40.0441 69 -40.0674 70 -39.7161
71 -40.0691 72 -40.0381 73 -38.5259 74 -68.3276 75 -80.8927
76 -80.6038 77 -80.5726 78 -81.0739 79 -79.7929 80 -79.6144
E-fermi : -0.5844 XC(G=0): -5.5724 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6771 2.00000
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162 -0.7480 1.98905
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184 2.3099 -0.00000
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200 3.3976 -0.00000
201 3.4107 -0.00000
202 3.4219 -0.00000
203 3.4386 -0.00000
204 3.4602 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3283 2.00000
2 -25.1894 2.00000
3 -24.6765 2.00000
4 -24.5961 2.00000
5 -23.9269 2.00000
6 -21.3165 2.00000
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10 -21.1921 2.00000
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13 -20.7154 2.00000
14 -20.6293 2.00000
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20 -20.5296 2.00000
21 -20.3784 2.00000
22 -20.3475 2.00000
23 -16.4306 2.00000
24 -11.5911 2.00000
25 -11.5783 2.00000
26 -10.9983 2.00000
27 -10.9487 2.00000
28 -10.7883 2.00000
29 -10.6951 2.00000
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31 -10.5728 2.00000
32 -10.5500 2.00000
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34 -10.3463 2.00000
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39 -9.9999 2.00000
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69 -6.8831 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6769 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28021.86731-33430.25633 27472.45106 63.72699 -49.36448 -135.77492
Hartree 32451.57956-27157.93964 31486.00535 57.08115 -62.58082 -83.63997
E(xc) -1327.82759 -1329.42508 -1327.26553 0.08499 0.01431 -0.19809
Local -64722.48187 56310.62649-63186.30574 -135.14768 118.96464 197.02934
n-local 897.12290 907.40137 909.31045 -2.90727 2.05549 0.34145
augment -26.09479 -17.60372 -26.03700 1.72012 -1.38181 5.08085
Kinetic 4557.09849 4555.48741 4507.64903 15.86026 -8.44456 15.77680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1793350 -17.1528457 -19.6357257 0.4185716 -0.7372349 -1.3845417
in kB -3.1836385 -13.0663036 -14.9576553 0.3188499 -0.5615940 -1.0546846
external PRESSURE = -10.4025325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.818E+00 0.465E+01 0.108E-03 0.289E-02 0.101E-03
0.120E+02 -.139E+03 -.122E+02 -.123E+02 0.145E+03 0.124E+02 0.278E+00 -.673E+01 -.200E+00 -.212E-02 -.158E-01 0.285E-02
0.141E+02 -.477E+03 -.186E+02 -.145E+02 0.474E+03 0.192E+02 0.473E+00 0.347E+01 -.527E+00 -.355E-02 -.527E-01 0.599E-02
-.208E+03 -.749E+03 -.573E+02 0.249E+03 0.763E+03 0.504E+02 -.412E+02 -.137E+02 0.689E+01 0.548E-02 -.438E-01 0.102E-01
-.389E+02 -.766E+03 0.333E+03 0.486E+02 0.784E+03 -.376E+03 -.975E+01 -.183E+02 0.435E+02 -.650E-02 -.449E-01 -.145E-01
0.491E+02 -.782E+03 -.328E+03 -.594E+02 0.800E+03 0.371E+03 0.103E+02 -.178E+02 -.432E+02 0.217E-02 -.391E-01 0.136E-01
0.198E+03 -.745E+03 0.505E+02 -.238E+03 0.757E+03 -.435E+02 0.401E+02 -.126E+02 -.718E+01 -.375E-02 -.434E-01 -.251E-02
0.162E+03 -.769E+03 -.197E+03 -.171E+03 0.778E+03 0.207E+03 0.902E+01 -.889E+01 -.106E+02 -.535E-01 0.131E-01 0.681E-01
-.194E+03 -.703E+03 0.245E+03 0.205E+03 0.703E+03 -.257E+03 -.102E+02 0.339E-01 0.119E+02 0.521E-01 -.239E-01 -.638E-01
-----------------------------------------------------------------------------------------------
-.703E+02 0.259E+01 0.488E+01 -.284E-13 0.387E-11 -.227E-12 0.703E+02 -.213E+01 -.493E+01 -.567E-02 -.465E+00 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49913 7.77243 0.68525 0.002217 -0.001305 -0.004675
6.50135 9.75300 4.81895 0.003551 0.001253 0.015073
0.75091 7.77119 2.09161 0.000552 0.000036 0.006496
0.75268 9.70079 3.44562 0.002860 0.012944 -0.010399
6.54914 13.70185 4.71984 -0.000287 -0.015972 -0.003713
0.79465 13.60899 3.34252 -0.024745 -0.010534 -0.022179
6.50653 11.60525 0.70629 0.032049 0.040303 -0.031858
6.47210 5.80179 4.79037 -0.000419 -0.000504 0.003884
0.76184 11.60672 2.09081 0.000771 0.015842 0.018065
0.72428 5.78422 3.40459 0.001665 -0.002339 -0.004182
2.58673 16.64128 5.68267 0.104340 -0.121442 0.078886
6.50101 7.78790 6.11705 -0.000247 0.001589 -0.006047
6.50710 9.70855 10.17608 -0.002122 0.006497 0.010453
0.75344 7.79472 7.51530 0.003813 0.005990 0.007487
0.76048 9.77072 8.80287 0.002837 0.022648 -0.022404
6.50521 13.60228 10.28040 0.064618 -0.004135 0.010217
0.75844 13.70945 8.91872 0.006914 -0.352990 0.188444
6.51321 11.75087 6.09590 0.006762 0.003946 0.021299
6.47256 5.78254 10.21580 0.000314 -0.001720 0.005723
0.75744 11.76781 7.51136 0.002855 0.002412 0.008592
0.72533 5.80331 8.83237 0.001891 -0.001276 -0.005381
2.66667 7.77185 0.68571 0.000449 -0.000244 -0.004271
2.67201 9.74817 4.81468 -0.008376 0.028333 0.033107
4.58295 7.77129 2.09007 0.000042 -0.006381 0.004241
4.58895 9.69935 3.44424 -0.005299 0.008852 -0.012329
2.72120 13.66630 4.69884 -0.013532 -0.159047 -0.095637
4.63934 13.61900 3.34137 0.032196 -0.039174 -0.032699
2.68083 11.60276 0.71562 -0.009445 0.010500 -0.011252
2.64098 5.79782 4.78932 0.001072 0.004590 0.005889
4.59852 11.61064 2.09790 0.009676 0.018993 -0.006341
4.55657 5.78482 3.40325 0.000783 -0.003377 -0.003185
2.66815 7.78340 6.11674 0.003882 0.016380 -0.013894
2.67450 9.70987 10.18029 -0.000761 -0.001034 0.007075
4.58454 7.79186 7.51351 0.001946 0.005663 0.011515
4.59043 9.76570 8.80414 -0.004133 -0.002519 -0.014721
2.66617 13.59208 10.29641 -0.008338 -0.043615 0.053941
4.57303 13.66039 8.93062 0.008836 -0.065299 0.046733
2.67729 11.74273 6.10404 -0.013560 -0.026506 0.018444
2.64035 5.78195 10.21685 0.000908 -0.001599 0.005032
4.59699 11.75391 7.50544 -0.010362 -0.048737 -0.027796
4.55629 5.80176 8.83280 0.001863 0.001578 -0.008140
4.61464 16.67761 8.04445 -0.155278 -0.156817 -0.051774
2.77004 15.02827 5.62238 -0.135790 -0.051002 0.073641
0.85551 14.93252 2.30039 -0.016170 0.014050 -0.004906
2.55693 4.50075 5.86688 0.008317 -0.000102 0.003229
0.63936 4.47558 2.34083 0.007823 -0.003380 -0.002064
2.77262 14.90887 0.50173 -0.022170 0.015725 0.016899
0.93704 15.12427 8.09993 -0.966207 1.109075 -0.323476
2.55561 4.47503 0.44522 0.009019 -0.003291 0.002663
0.64130 4.51364 7.74608 0.009370 -0.005959 -0.003102
6.49543 15.07115 5.65282 0.039547 0.032507 0.004988
4.70458 14.92614 2.28472 -0.013386 0.021223 -0.009202
6.38770 4.50647 5.86982 0.007352 -0.002907 0.002177
4.47261 4.47577 2.33987 0.007482 -0.002786 -0.001022
6.60633 14.92523 0.48179 -0.040619 0.029845 0.016490
4.54042 15.05099 8.04718 0.050135 0.014303 0.047248
6.38858 4.47631 0.44492 0.007400 -0.003525 0.001749
4.47198 4.51140 7.74739 0.008814 -0.003367 -0.002246
0.09068 15.02472 1.64538 0.015207 -0.019311 0.025372
7.14874 4.42356 6.52197 -0.003105 0.002175 -0.003906
1.39845 4.38764 1.68894 -0.003560 0.002631 0.003019
2.00589 15.02646 1.14920 0.023959 -0.003743 -0.012652
0.17869 15.77476 7.97883 0.860364 -0.803733 0.187837
7.14687 4.38978 1.09821 -0.003554 0.002708 -0.004606
1.40308 4.42718 7.09538 -0.004047 0.000634 0.003940
7.22284 15.72958 5.63963 -0.070994 -0.035578 -0.044419
3.93048 15.02633 1.64062 0.008125 -0.011830 0.026743
3.31714 4.41742 6.51971 -0.003062 0.004468 -0.004605
5.23111 4.38835 1.68711 -0.004113 0.003831 0.005074
5.84038 15.03150 1.13574 0.015333 -0.000808 -0.011482
3.31461 4.38775 1.09743 -0.003836 0.003447 -0.003600
5.23363 4.42694 7.09610 -0.003627 0.001433 0.004281
3.49611 18.33357 6.93292 -0.034996 0.014466 0.012456
3.54288 17.29425 6.89876 0.068362 0.126971 0.124130
6.16558 17.06215 7.81943 -0.036767 0.002971 -0.005683
2.89063 17.21603 4.22764 -0.022621 0.117177 -0.034288
4.28690 17.24769 9.50086 0.055032 -0.018689 -0.016415
1.01336 16.95859 5.90916 0.044626 -0.043632 -0.129139
3.32685 20.06736 7.14581 0.002505 0.069074 -0.001990
4.37519 19.74366 5.91332 0.097089 0.283148 -0.110850
-----------------------------------------------------------------------------------
total drift: -0.008484 -0.012321 -0.028079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3172635705 eV
energy without entropy= -444.2983583543 energy(sigma->0) = -444.31096183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.925 0.163 1.792
6 0.709 0.927 0.151 1.787
7 0.725 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.488 2.075
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.151 1.787
17 0.705 0.929 0.168 1.802
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.922 0.169 1.795
27 0.710 0.927 0.152 1.788
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.930 0.152 1.792
37 0.704 0.922 0.168 1.794
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.980 0.005 4.221
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.246 2.931 0.009 4.186
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.931 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 0.139 0.005 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.960 2.270 0.008 3.238
75 1.472 3.753 0.005 5.230
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.558 0.004 5.065
80 1.504 3.552 0.003 5.060
--------------------------------------------------
tot 61.82 110.40 5.02 177.23
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 779.707
User time (sec): 777.531
System time (sec): 2.176
Elapsed time (sec): 779.836
Maximum memory used (kb): 1597032.
Average memory used (kb): N/A
Minor page faults: 177164
Major page faults: 0
Voluntary context switches: 9283