iterations/neb0_image01_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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 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 30 2.36 16 2.36 9 2.37
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 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.59 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 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 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 25 2.36 4 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 24 2.36 2 2.36 23 2.36
26 0.356 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 0.600 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 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
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 0.364 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.596 0.742- 63 1.00 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 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 0.015 0.622 0.740- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.470 0.684 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.423 0.793 0.667- 80 1.61
80 0.578 0.795 0.566- 79 1.61
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)
0.847822920 0.306661510 0.063420540
0.848042210 0.385027020 0.444737700
0.097687300 0.306686130 0.193205990
0.097969780 0.382913460 0.318091530
0.853455350 0.540673370 0.434816090
0.103431260 0.537162680 0.308896960
0.849255430 0.457975040 0.064966850
0.844251670 0.228854550 0.441948890
0.099144910 0.458162620 0.193095550
0.094273710 0.228206810 0.314254460
0.345434650 0.657363320 0.521066840
0.847725630 0.307306870 0.564240140
0.849066400 0.383020330 0.938967920
0.097813360 0.307376150 0.693098610
0.098926630 0.385273970 0.812074790
0.849255330 0.536789930 0.948748750
0.098306290 0.540765810 0.822366330
0.849733050 0.463886850 0.562953710
0.844192450 0.228106190 0.942715260
0.098628250 0.464084240 0.693341580
0.094203920 0.228869450 0.815014380
0.347617180 0.306612740 0.063432450
0.348380680 0.384854200 0.444404990
0.597732010 0.306552360 0.192993910
0.598457480 0.382754510 0.317775690
0.355651230 0.539190780 0.433314720
0.605128720 0.536920900 0.307372500
0.348742830 0.457862570 0.065540580
0.344403010 0.228761310 0.441902280
0.599571960 0.457914710 0.192469510
0.594339920 0.228091670 0.314037460
0.347877160 0.307196580 0.564254840
0.348450500 0.383017470 0.939228710
0.597829560 0.307391700 0.693278380
0.598748310 0.385218910 0.812609340
0.347224980 0.536543500 0.949892410
0.596579050 0.538991530 0.824454910
0.349109330 0.463437720 0.563769610
0.344047660 0.228059330 0.942802040
0.599619690 0.463669790 0.692792450
0.594105290 0.228860580 0.815148500
0.604436250 0.658170770 0.740959150
0.364326620 0.593455290 0.517898780
0.111461690 0.589524930 0.212952820
0.333391140 0.177635370 0.541589020
0.083202410 0.176555790 0.216023290
0.360959670 0.588568580 0.046057930
0.113848610 0.595905230 0.742315480
0.333159420 0.176435830 0.041099070
0.083395930 0.177865340 0.714975310
0.842639990 0.595758520 0.517319580
0.613603290 0.588783590 0.210483450
0.833352190 0.177786040 0.541790650
0.583382180 0.176406000 0.215903740
0.862050770 0.589133930 0.044401420
0.591355130 0.594050390 0.742681870
0.833406710 0.176506510 0.041079010
0.583325820 0.177887640 0.715031700
0.011685040 0.593070810 0.152583390
0.932642090 0.174518200 0.601977210
0.182225740 0.173091620 0.155856240
0.261247630 0.593137180 0.106049850
0.014921650 0.621824810 0.739983190
0.932319580 0.173154280 0.101399620
0.182740340 0.174531670 0.654876410
0.939940210 0.620853840 0.518423480
0.512438090 0.592827470 0.151339050
0.432601610 0.174360690 0.601817560
0.682314290 0.172994750 0.155634440
0.761966230 0.593176850 0.104708680
0.432203860 0.173008170 0.101274050
0.682683540 0.174608070 0.654912180
0.458227740 0.724946160 0.640093690
0.469730470 0.683986600 0.633355350
0.808078640 0.672218350 0.721468460
0.391546580 0.679968880 0.387643610
0.561926090 0.681113370 0.874906230
0.140310900 0.670714920 0.537545040
0.423021420 0.793385940 0.666671380
0.577736110 0.795442790 0.565671790
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)
0.84782292 0.30666151 0.06342054
0.84804221 0.38502702 0.44473770
0.09768730 0.30668613 0.19320599
0.09796978 0.38291346 0.31809153
0.85345535 0.54067337 0.43481609
0.10343126 0.53716268 0.30889696
0.84925543 0.45797504 0.06496685
0.84425167 0.22885455 0.44194889
0.09914491 0.45816262 0.19309555
0.09427371 0.22820681 0.31425446
0.34543465 0.65736332 0.52106684
0.84772563 0.30730687 0.56424014
0.84906640 0.38302033 0.93896792
0.09781336 0.30737615 0.69309861
0.09892663 0.38527397 0.81207479
0.84925533 0.53678993 0.94874875
0.09830629 0.54076581 0.82236633
0.84973305 0.46388685 0.56295371
0.84419245 0.22810619 0.94271526
0.09862825 0.46408424 0.69334158
0.09420392 0.22886945 0.81501438
0.34761718 0.30661274 0.06343245
0.34838068 0.38485420 0.44440499
0.59773201 0.30655236 0.19299391
0.59845748 0.38275451 0.31777569
0.35565123 0.53919078 0.43331472
0.60512872 0.53692090 0.30737250
0.34874283 0.45786257 0.06554058
0.34440301 0.22876131 0.44190228
0.59957196 0.45791471 0.19246951
0.59433992 0.22809167 0.31403746
0.34787716 0.30719658 0.56425484
0.34845050 0.38301747 0.93922871
0.59782956 0.30739170 0.69327838
0.59874831 0.38521891 0.81260934
0.34722498 0.53654350 0.94989241
0.59657905 0.53899153 0.82445491
0.34910933 0.46343772 0.56376961
0.34404766 0.22805933 0.94280204
0.59961969 0.46366979 0.69279245
0.59410529 0.22886058 0.81514850
0.60443625 0.65817077 0.74095915
0.36432662 0.59345529 0.51789878
0.11146169 0.58952493 0.21295282
0.33339114 0.17763537 0.54158902
0.08320241 0.17655579 0.21602329
0.36095967 0.58856858 0.04605793
0.11384861 0.59590523 0.74231548
0.33315942 0.17643583 0.04109907
0.08339593 0.17786534 0.71497531
0.84263999 0.59575852 0.51731958
0.61360329 0.58878359 0.21048345
0.83335219 0.17778604 0.54179065
0.58338218 0.17640600 0.21590374
0.86205077 0.58913393 0.04440142
0.59135513 0.59405039 0.74268187
0.83340671 0.17650651 0.04107901
0.58332582 0.17788764 0.71503170
0.01168504 0.59307081 0.15258339
0.93264209 0.17451820 0.60197721
0.18222574 0.17309162 0.15585624
0.26124763 0.59313718 0.10604985
0.01492165 0.62182481 0.73998319
0.93231958 0.17315428 0.10139962
0.18274034 0.17453167 0.65487641
0.93994021 0.62085384 0.51842348
0.51243809 0.59282747 0.15133905
0.43260161 0.17436069 0.60181756
0.68231429 0.17299475 0.15563444
0.76196623 0.59317685 0.10470868
0.43220386 0.17300817 0.10127405
0.68268354 0.17460807 0.65491218
0.45822774 0.72494616 0.64009369
0.46973047 0.68398660 0.63335535
0.80807864 0.67221835 0.72146846
0.39154658 0.67996888 0.38764361
0.56192609 0.68111337 0.87490623
0.14031090 0.67071492 0.53754504
0.42302142 0.79338594 0.66667138
0.57773611 0.79544279 0.56567179
position of ions in cartesian coordinates (Angst):
6.49695182 7.76657073 0.68730488
6.49863226 9.75127131 4.81973809
0.74858755 7.76719427 2.09382355
0.75075222 9.69774287 3.44724061
6.54011369 13.69320190 4.71221502
0.79260409 13.60428947 3.34759667
6.50792929 11.59876746 0.70406264
6.46958497 5.79601610 4.78951503
0.75975736 11.60351815 2.09262668
0.72242887 5.77961131 3.40565729
2.64710027 16.64851491 5.64693682
6.49620628 7.78291525 6.11481710
6.50648073 9.70044948 10.17583948
0.74955356 7.78466985 7.51128984
0.75808466 9.75752562 8.80066564
6.50792852 13.59484913 10.28183688
0.75333093 13.69554306 8.91219773
6.51158934 11.74849114 6.10087572
6.46913116 5.77706299 10.21645038
0.75579814 11.75349028 7.51392297
0.72189406 5.79639346 8.83252274
2.66382521 7.76533558 0.68743395
2.66967599 9.74689444 4.81613242
4.58048017 7.76380638 2.09152518
4.58603951 9.69371727 3.44381777
2.72539094 13.65565353 4.69594428
4.63716189 13.59816610 3.33107570
2.67245118 11.59591902 0.71028031
2.63919471 5.79365469 4.78900990
4.59457989 11.59723953 2.08584212
4.55448624 5.77669525 3.40330560
2.66581746 7.78012202 6.11497641
2.67021103 9.70037705 10.17866573
4.58122770 7.78506367 7.51323806
4.58826817 9.75613116 8.80645870
2.66081974 13.58860799 10.29423102
4.57164492 13.65060729 8.93483222
2.67525971 11.73711638 6.10971784
2.63647162 5.77587620 10.21739084
4.59494565 11.74299384 7.50797191
4.55268825 5.79616882 8.83397623
4.63185543 16.66896456 8.02996696
2.79187132 15.02996737 5.61260373
0.85414208 14.93042628 2.30782508
2.55480964 4.49882891 5.86934102
0.63758839 4.47148725 2.34110056
2.76607005 14.90620557 0.49914176
0.87243328 15.09201504 8.04466586
2.55303395 4.46844912 0.44540131
0.63907135 4.50465317 7.74837333
6.45723451 15.08829943 5.60632679
4.70210337 14.91165096 2.28106387
6.38606117 4.50264481 5.87152614
4.47051598 4.46769364 2.33980497
6.60598126 14.92052374 0.48118973
4.53161350 15.04503899 8.04863652
6.38647896 4.47023917 0.44518391
4.47008409 4.50521795 7.74898444
0.08954363 15.02022995 1.65358587
7.14692960 4.41988284 6.52378354
1.39641407 4.38375299 1.68905460
2.00196671 15.02191085 1.14928980
0.11434610 15.74845950 8.01939023
7.14445817 4.38533993 1.09889405
1.40035750 4.42022398 7.09706592
7.20285582 15.72386852 5.61829004
3.92686433 15.01406707 1.64010063
3.31506940 4.41589371 6.52205337
5.22864264 4.38129964 1.68665089
5.83902342 15.02291554 1.13475519
3.31202140 4.38163952 1.09753321
5.23147224 4.42215890 7.09745357
3.51144499 18.36013144 6.93686174
3.59959156 17.32278143 6.86383660
6.19238743 17.02473638 7.81874128
3.00046060 17.22102785 4.20099459
4.30609582 17.25001343 9.48158629
1.07521646 16.98666021 5.82551536
3.24165544 20.09345099 7.22489108
4.42724958 20.14554319 6.13033226
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2355
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) : 0.2088233E+04 (-0.1160567E+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 = 21724.65164432
-Hartree energ DENC = -35909.20383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67675596
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00381839
eigenvalues EBANDS = -536.98314734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.23259246 eV
energy without entropy = 2088.22877407 energy(sigma->0) = 2088.23131966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229343E+04 (-0.2141876E+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 = 21724.65164432
-Hartree energ DENC = -35909.20383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67675596
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662360
eigenvalues EBANDS = -2766.32883871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.11029371 eV
energy without entropy = -141.11691731 energy(sigma->0) = -141.11250157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3206342E+03 (-0.3171485E+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 = 21724.65164432
-Hartree energ DENC = -35909.20383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67675596
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00325054
eigenvalues EBANDS = -3086.95315197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74448111 eV
energy without entropy = -461.74123057 energy(sigma->0) = -461.74339759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1339946E+02 (-0.1319585E+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 = 21724.65164432
-Hartree energ DENC = -35909.20383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67675596
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01407023
eigenvalues EBANDS = -3100.34179197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.14394080 eV
energy without entropy = -475.12987057 energy(sigma->0) = -475.13925072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4976691E+00 (-0.4963797E+00)
number of electron 325.9999992 magnetization
augmentation part 12.3688105 magnetization
Broyden mixing:
rms(total) = 0.43507E+01 rms(broyden)= 0.43476E+01
rms(prec ) = 0.45592E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -35909.20383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67675596
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00703724
eigenvalues EBANDS = -3100.84649409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64160993 eV
energy without entropy = -475.63457269 energy(sigma->0) = -475.63926418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1681826E+02 (-0.2418922E+02)
number of electron 325.9999945 magnetization
augmentation part 7.8854692 magnetization
Broyden mixing:
rms(total) = 0.41117E+01 rms(broyden)= 0.41097E+01
rms(prec ) = 0.45053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36293.17058243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11970303
PAW double counting = 19960.28413374 -19291.96907178
entropy T*S EENTRO = 0.04606743
eigenvalues EBANDS = -2720.66711351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.82334499 eV
energy without entropy = -458.86941242 energy(sigma->0) = -458.83870080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7622565E+01 (-0.4165290E+01)
number of electron 326.0000019 magnetization
augmentation part 9.5850410 magnetization
Broyden mixing:
rms(total) = 0.21790E+01 rms(broyden)= 0.21764E+01
rms(prec ) = 0.23179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.1611 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36334.43144928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48922817
PAW double counting = 23605.17186644 -22934.78460027
entropy T*S EENTRO = -0.02346248
eigenvalues EBANDS = -2672.15588124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.20078013 eV
energy without entropy = -451.17731765 energy(sigma->0) = -451.19295930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5877153E+01 (-0.1013979E+01)
number of electron 325.9999963 magnetization
augmentation part 9.0050649 magnetization
Broyden mixing:
rms(total) = 0.11971E+01 rms(broyden)= 0.11867E+01
rms(prec ) = 0.12166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
1.3060 0.8759 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36376.38337033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28799856
PAW double counting = 29087.82119026 -28418.35876826
entropy T*S EENTRO = -0.01865418
eigenvalues EBANDS = -2628.20554133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32362676 eV
energy without entropy = -445.30497257 energy(sigma->0) = -445.31740870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6079213E+00 (-0.6588713E+00)
number of electron 325.9999988 magnetization
augmentation part 9.3421911 magnetization
Broyden mixing:
rms(total) = 0.62677E+00 rms(broyden)= 0.62419E+00
rms(prec ) = 0.67546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
1.9177 0.3469 0.8221 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36401.99100204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.73537110
PAW double counting = 31815.75232417 -31146.36953164
entropy T*S EENTRO = -0.06705514
eigenvalues EBANDS = -2604.30933045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71570546 eV
energy without entropy = -444.64865032 energy(sigma->0) = -444.69335375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1945121E-01 (-0.2515756E+00)
number of electron 325.9999959 magnetization
augmentation part 8.9767277 magnetization
Broyden mixing:
rms(total) = 0.57357E+00 rms(broyden)= 0.56910E+00
rms(prec ) = 0.60115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.2767 1.5327 0.9460 0.6248 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36424.87979545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89736263
PAW double counting = 34364.48113446 -33695.35294835
entropy T*S EENTRO = 0.00540710
eigenvalues EBANDS = -2584.38093317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69625425 eV
energy without entropy = -444.70166135 energy(sigma->0) = -444.69805661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2612469E+00 (-0.1473153E+00)
number of electron 325.9999973 magnetization
augmentation part 9.1505614 magnetization
Broyden mixing:
rms(total) = 0.23145E+00 rms(broyden)= 0.22932E+00
rms(prec ) = 0.24260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
2.3359 1.2908 0.9936 0.3406 0.6189 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36439.10465032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88932355
PAW double counting = 34988.59260238 -34319.13288717
entropy T*S EENTRO = -0.01845394
eigenvalues EBANDS = -2571.19446038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43500735 eV
energy without entropy = -444.41655341 energy(sigma->0) = -444.42885604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5055223E-01 (-0.2062892E-01)
number of electron 325.9999967 magnetization
augmentation part 9.0773231 magnetization
Broyden mixing:
rms(total) = 0.14656E+00 rms(broyden)= 0.14575E+00
rms(prec ) = 0.15683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
2.3282 1.6933 0.3398 0.7613 0.7613 0.8003 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36439.29647162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09701641
PAW double counting = 35111.33949677 -34441.87799644
entropy T*S EENTRO = -0.02688387
eigenvalues EBANDS = -2571.15313490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38445512 eV
energy without entropy = -444.35757125 energy(sigma->0) = -444.37549383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1124277E-02 (-0.2113165E-01)
number of electron 325.9999974 magnetization
augmentation part 9.1598162 magnetization
Broyden mixing:
rms(total) = 0.66149E-01 rms(broyden)= 0.64393E-01
rms(prec ) = 0.72198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.1968 2.1968 0.9680 0.9680 0.7648 0.7648 0.3396 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36439.93323325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06504870
PAW double counting = 35007.81917150 -34338.23983139
entropy T*S EENTRO = -0.01978086
eigenvalues EBANDS = -2570.61047262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38557940 eV
energy without entropy = -444.36579854 energy(sigma->0) = -444.37898578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4029640E-02 (-0.1123876E-02)
number of electron 325.9999972 magnetization
augmentation part 9.1500813 magnetization
Broyden mixing:
rms(total) = 0.21214E-01 rms(broyden)= 0.21080E-01
rms(prec ) = 0.24318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.3995 2.3995 1.2680 0.8824 0.8824 0.7875 0.7875 0.3397 0.5474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36440.41034944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12510804
PAW double counting = 34949.74501605 -34280.13795444
entropy T*S EENTRO = -0.01942317
eigenvalues EBANDS = -2570.22552462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38960904 eV
energy without entropy = -444.37018587 energy(sigma->0) = -444.38313465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3550848E-02 (-0.2422151E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1519999 magnetization
Broyden mixing:
rms(total) = 0.27494E-01 rms(broyden)= 0.27476E-01
rms(prec ) = 0.31250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.8595 2.3904 1.6844 1.0389 0.9257 0.9257 0.3396 0.7315 0.7315 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36441.84492863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19815823
PAW double counting = 34927.49633019 -34257.89206665
entropy T*S EENTRO = -0.01898240
eigenvalues EBANDS = -2568.86518917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39315989 eV
energy without entropy = -444.37417749 energy(sigma->0) = -444.38683242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2365478E-02 (-0.1766381E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1344575 magnetization
Broyden mixing:
rms(total) = 0.14132E-01 rms(broyden)= 0.13659E-01
rms(prec ) = 0.15230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.8579 2.4087 1.5267 1.0798 1.0798 0.3396 0.7823 0.7823 0.7425 0.7425
0.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36442.86476760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25493413
PAW double counting = 34919.45528355 -34249.85922928
entropy T*S EENTRO = -0.02150871
eigenvalues EBANDS = -2567.89375599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39552537 eV
energy without entropy = -444.37401666 energy(sigma->0) = -444.38835580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1106764E-02 (-0.3576123E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1413031 magnetization
Broyden mixing:
rms(total) = 0.68068E-02 rms(broyden)= 0.67419E-02
rms(prec ) = 0.85600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
3.0156 2.5247 1.5793 1.1758 1.1758 0.3396 0.9302 0.9302 0.7583 0.7583
0.7795 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36443.07843703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24983616
PAW double counting = 34912.78335012 -34243.18582257
entropy T*S EENTRO = -0.02020796
eigenvalues EBANDS = -2567.67886938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39663213 eV
energy without entropy = -444.37642417 energy(sigma->0) = -444.38989614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1882960E-02 (-0.5158294E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1403573 magnetization
Broyden mixing:
rms(total) = 0.29251E-02 rms(broyden)= 0.28813E-02
rms(prec ) = 0.40607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
3.1713 2.5607 2.0316 1.1690 1.1690 0.3396 1.0283 0.8985 0.8985 0.7569
0.7569 0.5298 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36443.37299243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25091817
PAW double counting = 34901.93197929 -34232.33350910
entropy T*S EENTRO = -0.02077473
eigenvalues EBANDS = -2567.38765481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39851509 eV
energy without entropy = -444.37774036 energy(sigma->0) = -444.39159018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1475948E-02 (-0.1945440E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1393724 magnetization
Broyden mixing:
rms(total) = 0.49051E-02 rms(broyden)= 0.48833E-02
rms(prec ) = 0.54869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
3.6989 2.5796 2.3570 1.3723 0.9908 0.9908 0.3396 1.0731 0.8897 0.8897
0.5323 0.7443 0.7443 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36443.66503971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25501978
PAW double counting = 34902.83949976 -34233.24280705
entropy T*S EENTRO = -0.02110852
eigenvalues EBANDS = -2567.09907383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39999104 eV
energy without entropy = -444.37888252 energy(sigma->0) = -444.39295487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1365132E-02 (-0.2144738E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1417609 magnetization
Broyden mixing:
rms(total) = 0.28104E-02 rms(broyden)= 0.27809E-02
rms(prec ) = 0.31682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
3.9646 2.6416 2.6416 1.3531 1.3531 1.0271 1.0271 0.3396 0.9454 0.9454
0.7578 0.7578 0.5319 0.7655 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.05848586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25857311
PAW double counting = 34904.93051409 -34235.33320150
entropy T*S EENTRO = -0.02068673
eigenvalues EBANDS = -2566.71158781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40135617 eV
energy without entropy = -444.38066944 energy(sigma->0) = -444.39446059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4802474E-03 (-0.1201530E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1409074 magnetization
Broyden mixing:
rms(total) = 0.20823E-02 rms(broyden)= 0.20758E-02
rms(prec ) = 0.22280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
4.0678 2.7050 2.7050 1.4285 1.4285 0.9148 0.9148 0.3396 0.8656 0.8656
0.8824 0.8824 0.7841 0.7324 0.7324 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.22304944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26207502
PAW double counting = 34910.43974276 -34240.84354084
entropy T*S EENTRO = -0.02088004
eigenvalues EBANDS = -2566.54970240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40183642 eV
energy without entropy = -444.38095637 energy(sigma->0) = -444.39487640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1256768E-03 (-0.1531529E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1406533 magnetization
Broyden mixing:
rms(total) = 0.11998E-02 rms(broyden)= 0.11992E-02
rms(prec ) = 0.13266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
5.4690 2.8082 2.3527 1.8905 1.2640 1.2640 0.3396 1.0532 1.0532 0.9507
0.9507 0.9642 0.5322 0.7652 0.7652 0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.26849311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26270500
PAW double counting = 34912.25160114 -34242.65525752
entropy T*S EENTRO = -0.02087972
eigenvalues EBANDS = -2566.50515640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40196210 eV
energy without entropy = -444.38108237 energy(sigma->0) = -444.39500219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2098748E-03 (-0.8137923E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1409913 magnetization
Broyden mixing:
rms(total) = 0.15311E-02 rms(broyden)= 0.15280E-02
rms(prec ) = 0.16504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
5.8036 2.8788 2.4282 1.9604 1.4235 1.4235 1.0750 1.0750 0.3396 0.5322
0.8695 0.8695 0.8541 0.8541 0.8041 0.8041 0.7548 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.31641363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25994538
PAW double counting = 34909.68982307 -34240.09181243
entropy T*S EENTRO = -0.02079999
eigenvalues EBANDS = -2566.45643289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40217197 eV
energy without entropy = -444.38137198 energy(sigma->0) = -444.39523864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5965188E-04 (-0.9575475E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1409146 magnetization
Broyden mixing:
rms(total) = 0.93137E-03 rms(broyden)= 0.93099E-03
rms(prec ) = 0.10074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
6.6633 2.9827 2.3833 2.3833 1.0882 1.0882 1.4089 1.4089 0.3396 0.9494
0.9494 0.9998 0.9998 0.5322 0.8069 0.8069 0.7542 0.7542 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.34054768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26008843
PAW double counting = 34910.69241551 -34241.09463564
entropy T*S EENTRO = -0.02083269
eigenvalues EBANDS = -2566.43223808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40223162 eV
energy without entropy = -444.38139893 energy(sigma->0) = -444.39528739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.5351400E-04 (-0.1781598E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1406777 magnetization
Broyden mixing:
rms(total) = 0.42430E-03 rms(broyden)= 0.42150E-03
rms(prec ) = 0.45863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
6.8181 2.9308 2.4531 2.4531 1.0653 1.0653 1.3321 1.3321 1.1143 1.1143
0.3396 0.9430 0.9430 0.5322 0.8161 0.8161 0.7464 0.7464 0.7549 0.7549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.37463954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26086771
PAW double counting = 34911.30157331 -34241.70420554
entropy T*S EENTRO = -0.02086643
eigenvalues EBANDS = -2566.39853317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40228514 eV
energy without entropy = -444.38141871 energy(sigma->0) = -444.39532966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1449285E-04 (-0.1619849E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1405444 magnetization
Broyden mixing:
rms(total) = 0.29681E-03 rms(broyden)= 0.29483E-03
rms(prec ) = 0.32359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
7.0580 2.8015 2.6644 2.6644 1.5974 1.5974 1.0600 1.0600 1.4123 0.3396
1.0993 1.0993 0.9585 0.9585 0.5322 0.8262 0.8262 0.7538 0.7538 0.8187
0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.37331757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26068217
PAW double counting = 34910.94865053 -34241.35120261
entropy T*S EENTRO = -0.02088908
eigenvalues EBANDS = -2566.39974160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40229963 eV
energy without entropy = -444.38141055 energy(sigma->0) = -444.39533660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3347804E-04 (-0.2518970E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1405949 magnetization
Broyden mixing:
rms(total) = 0.11648E-03 rms(broyden)= 0.11599E-03
rms(prec ) = 0.13361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
7.2881 3.2949 2.5818 2.5818 1.9021 1.0493 1.0493 1.4364 1.4364 1.0678
1.0678 0.3396 0.9506 0.9506 0.5322 0.8406 0.8406 0.8152 0.8152 0.7583
0.7583 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.37651962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26009092
PAW double counting = 34910.02021042 -34240.42263129
entropy T*S EENTRO = -0.02088761
eigenvalues EBANDS = -2566.39611445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40233311 eV
energy without entropy = -444.38144549 energy(sigma->0) = -444.39537057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7153649E-05 (-0.6484467E-07)
number of electron 325.9999972 magnetization
augmentation part 9.1405949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.65164432
-Hartree energ DENC = -36444.38159612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26012604
PAW double counting = 34910.11919286 -34240.52166508
entropy T*S EENTRO = -0.02088500
eigenvalues EBANDS = -2566.39103149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40234026 eV
energy without entropy = -444.38145526 energy(sigma->0) = -444.39537859
--------------------------------------------------------------------------------------------------------
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 -89.5565 2 -89.6071 3 -89.5582 4 -89.5713 5 -89.7021
6 -89.7250 7 -89.4373 8 -89.9037 9 -89.4424 10 -89.8960
11 -90.5623 12 -89.5323 13 -89.5717 14 -89.5332 15 -89.6098
16 -89.7006 17 -89.6895 18 -89.5452 19 -89.8942 20 -89.5437
21 -89.9032 22 -89.5553 23 -89.6155 24 -89.5558 25 -89.5689
26 -89.8524 27 -89.6752 28 -89.4128 29 -89.9057 30 -89.4193
31 -89.8957 32 -89.5355 33 -89.5700 34 -89.5369 35 -89.6184
36 -89.6528 37 -89.8360 38 -89.5762 39 -89.8946 40 -89.5759
41 -89.9041 42 -90.5632 43 -76.5665 44 -76.5702 45 -76.6990
46 -76.7035 47 -76.4999 48 -76.3489 49 -76.7034 50 -76.6997
51 -76.3061 52 -76.5172 53 -76.6969 54 -76.7007 55 -76.5335
56 -76.5435 57 -76.7019 58 -76.6980 59 -39.7824 60 -40.0042
61 -40.0374 62 -39.7225 63 -39.9990 64 -40.0338 65 -40.0084
66 -40.1945 67 -39.6963 68 -40.0088 69 -40.0340 70 -39.6917
71 -40.0365 72 -40.0050 73 -38.6551 74 -68.4722 75 -80.9785
76 -80.6173 77 -80.6284 78 -81.0165 79 -80.0673 80 -79.8283
E-fermi : -0.5100 XC(G=0): -5.5633 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4318 -0.00000
201 3.4398 -0.00000
202 3.4450 -0.00000
203 3.4763 -0.00000
204 3.4818 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2924 2.00000
2 -25.2701 2.00000
3 -24.6716 2.00000
4 -24.6615 2.00000
5 -24.3247 2.00000
6 -21.2818 2.00000
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8 -21.2488 2.00000
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10 -21.1706 2.00000
11 -21.1513 2.00000
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14 -20.6190 2.00000
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16 -20.5850 2.00000
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19 -20.5448 2.00000
20 -20.5176 2.00000
21 -20.3648 2.00000
22 -20.3311 2.00000
23 -16.5131 2.00000
24 -11.5595 2.00000
25 -11.5458 2.00000
26 -10.9721 2.00000
27 -10.9174 2.00000
28 -10.7649 2.00000
29 -10.6621 2.00000
30 -10.5577 2.00000
31 -10.5418 2.00000
32 -10.5203 2.00000
33 -10.3814 2.00000
34 -10.3165 2.00000
35 -10.2374 2.00000
36 -10.1086 2.00000
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38 -10.0036 2.00000
39 -9.9649 2.00000
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42 -9.4059 2.00000
43 -9.3527 2.00000
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70 -6.6950 2.00000
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75 -6.2832 2.00000
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100 -4.8439 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 -24.6719 2.00000
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5 -24.3252 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
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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 27731.28977-33114.31518 27107.61154 51.73733 -44.83134 -158.45348
Hartree 32145.15990-26847.82766 31147.08291 44.61804 -46.51352 -97.82697
E(xc) -1327.74145 -1329.41696 -1327.22757 0.03118 0.05103 -0.21678
Local -64118.83055 55682.21799-62487.51602 -105.61447 92.40403 230.94569
n-local 898.86019 907.28177 908.03622 -1.48214 0.00910 -0.16965
augment -27.60221 -17.17686 -25.03991 0.43030 0.13095 5.51031
Kinetic 4550.57378 4556.08344 4512.63984 10.43760 -1.72449 18.65766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7339130 -18.5968189 -19.8563257 0.1578471 -0.4742307 -1.5532374
in kB -2.8443351 -14.1662606 -15.1256989 0.1202412 -0.3612487 -1.1831898
external PRESSURE = -10.7120982 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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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.129E-04 -.127E-03 0.105E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 0.286E-04 0.241E-04 0.111E-04
0.103E+02 -.140E+03 -.818E+01 -.109E+02 0.147E+03 0.864E+01 0.549E+00 -.665E+01 -.460E+00 0.840E-05 -.582E-04 0.246E-04
0.612E+01 -.488E+03 -.577E+01 -.547E+01 0.485E+03 0.530E+01 -.644E+00 0.321E+01 0.572E+00 0.315E-05 0.437E-03 0.966E-05
-.207E+03 -.745E+03 -.525E+02 0.248E+03 0.758E+03 0.458E+02 -.410E+02 -.131E+02 0.660E+01 -.306E-03 0.169E-04 -.818E-04
-.528E+02 -.772E+03 0.323E+03 0.639E+02 0.790E+03 -.366E+03 -.111E+02 -.181E+02 0.431E+02 0.283E-03 0.135E-03 0.314E-03
0.510E+02 -.778E+03 -.324E+03 -.611E+02 0.796E+03 0.367E+03 0.101E+02 -.181E+02 -.432E+02 -.162E-03 0.433E-03 -.102E-03
0.203E+03 -.744E+03 0.558E+02 -.244E+03 0.757E+03 -.503E+02 0.409E+02 -.126E+02 -.564E+01 0.388E-03 -.140E-03 0.266E-03
0.197E+03 -.700E+03 -.193E+03 -.210E+03 0.706E+03 0.205E+03 0.124E+02 -.568E+01 -.116E+02 -.110E-03 0.431E-03 0.815E-03
-.209E+03 -.680E+03 0.211E+03 0.221E+03 0.683E+03 -.222E+03 -.126E+02 -.283E+01 0.117E+02 -.903E-03 0.303E-03 0.814E-03
-----------------------------------------------------------------------------------------------
-.742E+02 -.307E+00 -.267E+00 0.568E-13 0.136E-11 -.114E-12 0.742E+02 0.271E+00 0.236E+00 -.958E-03 -.246E-02 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49695 7.76657 0.68730 0.001570 -0.001628 0.003566
6.49863 9.75127 4.81974 0.000501 0.002675 0.003457
0.74859 7.76719 2.09382 0.000273 0.000550 -0.002346
0.75075 9.69774 3.44724 0.000866 0.006319 -0.001417
6.54011 13.69320 4.71222 0.001124 -0.010317 -0.002537
0.79260 13.60429 3.34760 -0.011285 -0.003818 -0.010139
6.50793 11.59877 0.70406 0.011654 0.020555 -0.010902
6.46958 5.79602 4.78952 -0.000764 -0.000843 0.003322
0.75976 11.60352 2.09263 -0.001557 0.009984 0.004382
0.72243 5.77961 3.40566 0.001488 -0.000954 -0.003534
2.64710 16.64851 5.64694 0.033942 -0.099946 0.010832
6.49621 7.78292 6.11482 0.000779 0.001933 0.001900
6.50648 9.70045 10.17584 -0.000301 0.004016 0.001161
0.74955 7.78467 7.51129 0.001832 0.003544 -0.000260
0.75808 9.75753 8.80067 0.000513 0.008679 -0.004376
6.50793 13.59485 10.28184 0.033172 0.000988 -0.005724
0.75333 13.69554 8.91220 0.003486 -0.290311 0.172851
6.51159 11.74849 6.10088 0.001755 -0.001476 0.017544
6.46913 5.77706 10.21645 0.000651 -0.000178 0.003744
0.75580 11.75349 7.51392 0.003070 -0.005078 -0.008509
0.72189 5.79639 8.83252 0.000886 -0.000632 -0.004040
2.66383 7.76534 0.68743 0.000807 0.000118 0.003543
2.66968 9.74689 4.81613 -0.002303 0.012872 0.009672
4.58048 7.76381 2.09153 -0.001219 0.000535 -0.001281
4.58604 9.69372 3.44382 -0.002198 0.007799 -0.003077
2.72539 13.65565 4.69594 -0.009590 -0.056725 -0.033764
4.63716 13.59817 3.33108 0.017641 -0.017855 -0.017715
2.67245 11.59592 0.71028 -0.002277 0.004106 0.002923
2.63919 5.79365 4.78901 0.000859 0.002251 0.004209
4.59458 11.59724 2.08584 0.003930 0.008296 -0.005911
4.55449 5.77670 3.40331 0.000460 -0.000791 -0.001368
2.66582 7.78012 6.11498 0.004050 0.009209 -0.001659
2.67021 9.70038 10.17867 0.000701 -0.000850 -0.000113
4.58123 7.78506 7.51324 0.000045 0.002137 0.000016
4.58827 9.75613 8.80646 -0.001430 -0.003234 0.000979
2.66082 13.58861 10.29423 -0.005943 -0.024859 0.017635
4.57164 13.65061 8.93483 0.012493 -0.021060 0.025142
2.67526 11.73712 6.10972 -0.003076 -0.009944 0.013505
2.63647 5.77588 10.21739 0.000121 -0.000783 0.003285
4.59495 11.74299 7.50797 -0.004589 -0.019891 -0.021791
4.55269 5.79617 8.83398 0.002150 -0.000579 -0.003012
4.63186 16.66896 8.02997 -0.098870 -0.151819 -0.007864
2.79187 15.02997 5.61260 -0.062193 -0.020831 0.022415
0.85414 14.93043 2.30783 -0.006253 0.010133 -0.004316
2.55481 4.49883 5.86934 0.002959 -0.000910 -0.000388
0.63759 4.47149 2.34110 0.002484 -0.002019 0.000459
2.76607 14.90621 0.49914 -0.016161 0.015730 0.017851
0.87243 15.09202 8.04467 -0.836908 0.964667 -0.179838
2.55303 4.46845 0.44540 0.002844 -0.002341 -0.000567
0.63907 4.50465 7.74837 0.003292 -0.004135 -0.000983
6.45723 15.08830 5.60633 0.029953 0.032704 0.011531
4.70210 14.91165 2.28106 -0.005099 0.015233 -0.004724
6.38606 4.50264 5.87153 0.001968 -0.003024 -0.000991
4.47052 4.46769 2.33980 0.001997 -0.002014 0.001001
6.60598 14.92052 0.48119 -0.025440 0.019237 0.012278
4.53161 15.04504 8.04864 0.027988 0.041354 0.006312
6.38648 4.47024 0.44518 0.002161 -0.002624 -0.001044
4.47008 4.50522 7.74898 0.002784 -0.002890 0.000173
0.08954 15.02023 1.65359 0.006442 -0.009727 0.013517
7.14693 4.41988 6.52378 0.001367 0.000881 -0.001628
1.39641 4.38375 1.68905 0.000757 0.001591 -0.000425
2.00197 15.02191 1.14929 0.016229 -0.002844 -0.007666
0.11435 15.74846 8.01939 0.767427 -0.676830 0.028636
7.14446 4.38534 1.09889 0.000564 0.001949 -0.002145
1.40036 4.42022 7.09707 0.000393 0.000854 0.000913
7.20286 15.72387 5.61829 -0.036099 -0.025029 -0.021815
3.92686 15.01407 1.64010 0.002995 -0.003833 0.012516
3.31507 4.41589 6.52205 0.001672 0.002739 -0.001549
5.22864 4.38130 1.68665 0.000612 0.003023 0.001941
5.83902 15.02292 1.13476 0.012757 -0.001030 -0.009681
3.31202 4.38164 1.09753 0.000160 0.002356 -0.000966
5.23147 4.42216 7.09745 0.001115 0.000703 0.001093
3.51144 18.36013 6.93686 -0.004318 -0.073818 -0.005307
3.59959 17.32278 6.86384 0.009182 0.165697 0.101532
6.19239 17.02474 7.81874 0.031565 0.006745 -0.003922
3.00046 17.22103 4.20099 -0.015515 0.068746 -0.049261
4.30610 17.25001 9.48159 0.016993 0.014635 -0.011630
1.07522 16.98666 5.82552 0.026776 -0.009200 -0.048834
3.24166 20.09345 7.22489 -0.087912 0.009292 0.077928
4.42725 20.14554 6.13033 0.125049 0.081833 -0.104743
-----------------------------------------------------------------------------------
total drift: -0.020738 -0.038182 -0.028898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4023402604 eV
energy without entropy= -444.3814552602 energy(sigma->0) = -444.39537859
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.163 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.486 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.929 0.167 1.801
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
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 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.165 1.788
27 0.709 0.929 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 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 1.707
36 0.710 0.930 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 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 0.954 0.485 2.066
43 1.236 2.976 0.005 4.217
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 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
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 0.140 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.754 0.005 5.231
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 1.504 3.557 0.004 5.064
80 1.505 3.545 0.004 5.055
--------------------------------------------------
tot 61.81 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 764.060
User time (sec): 762.272
System time (sec): 1.788
Elapsed time (sec): 764.334
Maximum memory used (kb): 1588428.
Average memory used (kb): N/A
Minor page faults: 169824
Major page faults: 0
Voluntary context switches: 9002