./iterations/neb0_image06_iter45_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 18:18:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.67 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.317 0.655 0.521- 76 1.60 43 1.60 78 1.61 74 1.79
12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40
16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.36 7 2.37
17 0.104 0.543 0.825- 48 1.65 36 2.34 16 2.36 20 2.42
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38
24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37
26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.36 30 2.37
28 0.352 0.459 0.069- 36 2.34 9 2.34 33 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.350 0.536 0.952- 47 1.69 17 2.34 37 2.34 28 2.34
37 0.597 0.539 0.826- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.36 18 2.36 37 2.38 35 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.603 0.659 0.739- 77 1.58 75 1.59 56 1.63 74 1.80
43 0.357 0.593 0.519- 11 1.60 26 1.70
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.142 0.602 0.769- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.592 0.533- 66 0.98 5 1.67
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.595 0.743- 42 1.63 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.620 0.721- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.520- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.753 0.657- 79 1.01
74 0.473 0.688 0.617- 80 1.45 11 1.79 42 1.80
75 0.796 0.680 0.717- 42 1.59
76 0.312 0.680 0.385- 11 1.60
77 0.540 0.683 0.867- 42 1.58
78 0.126 0.670 0.573- 11 1.61
79 0.430 0.792 0.667- 73 1.01
80 0.600 0.700 0.522- 74 1.45
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)
0.849120890 0.307626250 0.063541970
0.849873640 0.385165660 0.443792880
0.099061950 0.307443060 0.192070460
0.099103450 0.383568570 0.318390130
0.856305970 0.540648340 0.436961460
0.102964370 0.537663180 0.307334620
0.849872910 0.458909630 0.066146610
0.845333490 0.229691450 0.441969040
0.099903240 0.458676600 0.191808600
0.095162920 0.228947970 0.314066310
0.316696500 0.655180880 0.520585600
0.849399410 0.307984280 0.565598450
0.849461760 0.384164780 0.938212610
0.099349710 0.308955840 0.693373340
0.100091430 0.387406280 0.813639440
0.849884150 0.537752210 0.948200470
0.104048430 0.543007020 0.825199830
0.850959510 0.463837960 0.563633260
0.845316490 0.228941810 0.942411060
0.099773210 0.466518760 0.691631070
0.095522250 0.229950570 0.815193450
0.349128680 0.307649710 0.063598750
0.349010500 0.385643130 0.443382850
0.599095790 0.307707660 0.192098560
0.599899820 0.383797070 0.318956640
0.354898260 0.537928160 0.429734870
0.607799180 0.538930450 0.308984670
0.351539950 0.458514890 0.068710640
0.345230790 0.229560460 0.441759650
0.601749470 0.459476600 0.193868340
0.595348300 0.229264870 0.314149840
0.348912020 0.308091070 0.565171680
0.350104790 0.384356430 0.939002560
0.599034010 0.308374040 0.692803760
0.599446380 0.386291660 0.813434110
0.349533330 0.536420900 0.951917790
0.597044760 0.538712360 0.825542260
0.349699730 0.464314140 0.564181920
0.345512240 0.228917010 0.942553350
0.600494640 0.464461470 0.690277880
0.595324280 0.229636510 0.814939900
0.602509320 0.659178170 0.739166670
0.357188980 0.593013620 0.518766660
0.111411870 0.590130870 0.211691970
0.334575170 0.178064890 0.540575170
0.084212590 0.177132040 0.216171330
0.364449140 0.589125560 0.046223150
0.142060150 0.602497320 0.768664420
0.334351310 0.177275710 0.040888660
0.084563080 0.179175120 0.714400850
0.857374080 0.592397480 0.533087660
0.613685630 0.591392790 0.213401940
0.834316150 0.178260660 0.540903580
0.584577300 0.177531120 0.216076790
0.860993820 0.590243000 0.044065760
0.593771860 0.595017090 0.742932700
0.834478860 0.177303430 0.040730500
0.584459020 0.178671130 0.714721940
0.012127110 0.593159090 0.150251250
0.933434140 0.175246410 0.601333820
0.183117100 0.173836840 0.155785300
0.263900840 0.593628970 0.105419950
0.052399060 0.619820120 0.720829110
0.933349190 0.173959340 0.101130170
0.183954010 0.175734750 0.654303400
0.940430910 0.621101930 0.519610680
0.513616640 0.593682460 0.152428410
0.433625690 0.174848830 0.600981960
0.683453230 0.174186750 0.155695590
0.762112670 0.594014490 0.104929820
0.433254890 0.174032650 0.101274720
0.683699020 0.175451450 0.654420820
0.431277270 0.752890360 0.656696340
0.472880060 0.687613010 0.617113520
0.796106550 0.679799920 0.716649800
0.311924770 0.680010320 0.384992040
0.539797040 0.682587640 0.866973180
0.126251580 0.669780030 0.573260200
0.429968810 0.792486150 0.666567160
0.600371210 0.700063110 0.522303640
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)
0.84912089 0.30762625 0.06354197
0.84987364 0.38516566 0.44379288
0.09906195 0.30744306 0.19207046
0.09910345 0.38356857 0.31839013
0.85630597 0.54064834 0.43696146
0.10296437 0.53766318 0.30733462
0.84987291 0.45890963 0.06614661
0.84533349 0.22969145 0.44196904
0.09990324 0.45867660 0.19180860
0.09516292 0.22894797 0.31406631
0.31669650 0.65518088 0.52058560
0.84939941 0.30798428 0.56559845
0.84946176 0.38416478 0.93821261
0.09934971 0.30895584 0.69337334
0.10009143 0.38740628 0.81363944
0.84988415 0.53775221 0.94820047
0.10404843 0.54300702 0.82519983
0.85095951 0.46383796 0.56363326
0.84531649 0.22894181 0.94241106
0.09977321 0.46651876 0.69163107
0.09552225 0.22995057 0.81519345
0.34912868 0.30764971 0.06359875
0.34901050 0.38564313 0.44338285
0.59909579 0.30770766 0.19209856
0.59989982 0.38379707 0.31895664
0.35489826 0.53792816 0.42973487
0.60779918 0.53893045 0.30898467
0.35153995 0.45851489 0.06871064
0.34523079 0.22956046 0.44175965
0.60174947 0.45947660 0.19386834
0.59534830 0.22926487 0.31414984
0.34891202 0.30809107 0.56517168
0.35010479 0.38435643 0.93900256
0.59903401 0.30837404 0.69280376
0.59944638 0.38629166 0.81343411
0.34953333 0.53642090 0.95191779
0.59704476 0.53871236 0.82554226
0.34969973 0.46431414 0.56418192
0.34551224 0.22891701 0.94255335
0.60049464 0.46446147 0.69027788
0.59532428 0.22963651 0.81493990
0.60250932 0.65917817 0.73916667
0.35718898 0.59301362 0.51876666
0.11141187 0.59013087 0.21169197
0.33457517 0.17806489 0.54057517
0.08421259 0.17713204 0.21617133
0.36444914 0.58912556 0.04622315
0.14206015 0.60249732 0.76866442
0.33435131 0.17727571 0.04088866
0.08456308 0.17917512 0.71440085
0.85737408 0.59239748 0.53308766
0.61368563 0.59139279 0.21340194
0.83431615 0.17826066 0.54090358
0.58457730 0.17753112 0.21607679
0.86099382 0.59024300 0.04406576
0.59377186 0.59501709 0.74293270
0.83447886 0.17730343 0.04073050
0.58445902 0.17867113 0.71472194
0.01212711 0.59315909 0.15025125
0.93343414 0.17524641 0.60133382
0.18311710 0.17383684 0.15578530
0.26390084 0.59362897 0.10541995
0.05239906 0.61982012 0.72082911
0.93334919 0.17395934 0.10113017
0.18395401 0.17573475 0.65430340
0.94043091 0.62110193 0.51961068
0.51361664 0.59368246 0.15242841
0.43362569 0.17484883 0.60098196
0.68345323 0.17418675 0.15569559
0.76211267 0.59401449 0.10492982
0.43325489 0.17403265 0.10127472
0.68369902 0.17545145 0.65442082
0.43127727 0.75289036 0.65669634
0.47288006 0.68761301 0.61711352
0.79610655 0.67979992 0.71664980
0.31192477 0.68001032 0.38499204
0.53979704 0.68258764 0.86697318
0.12625158 0.66978003 0.57326020
0.42996881 0.79248615 0.66656716
0.60037121 0.70006311 0.52230364
position of ions in cartesian coordinates (Angst):
6.50689829 7.79100393 0.68862085
6.51266669 9.75478254 4.80949883
0.75912163 7.78636443 2.08151751
0.75943965 9.71433432 3.45047662
6.56195828 13.69256799 4.73546495
0.78902626 13.61696523 3.33066518
6.51266110 11.62243707 0.71684801
6.47787507 5.81721160 4.78973340
0.76556852 11.61653531 2.07867967
0.72924297 5.79838208 3.40361826
2.42687695 16.59324200 5.64172150
6.50903262 7.80007147 6.12953746
6.50951041 9.72943405 10.16765399
0.76132676 7.82467740 7.51426716
0.76701064 9.81152893 8.81762216
6.51274723 13.61922002 10.27589503
0.79733352 13.75230439 8.94290511
6.52098782 11.74725294 6.10824018
6.47774479 5.79822607 10.21315368
0.76457209 11.81514742 7.49538573
0.73199655 5.82377413 8.83446337
2.67540799 7.79159809 0.68923619
2.67450236 9.76687504 4.80505522
4.59093095 7.79306574 2.08182204
4.59709231 9.72012135 3.45661604
2.71962086 13.62367617 4.65714852
4.65762590 13.64906036 3.34854720
2.69388579 11.61243981 0.74463507
2.64553807 5.81389412 4.78746418
4.61126636 11.63679627 2.10100161
4.56221356 5.80640795 3.40452350
2.67374770 7.80277606 6.12491244
2.68288802 9.73428782 10.17621488
4.59045752 7.80994261 7.50809448
4.59361755 9.78329984 8.81539694
2.67850886 13.58550300 10.31618059
4.57521370 13.64353697 8.94661611
2.67978400 11.75931277 6.11418615
2.64769485 5.79759798 10.21469572
4.60165048 11.76304408 7.48072086
4.56202949 5.81582018 8.83171558
4.61708917 16.69447817 8.01054139
2.73717487 15.01878154 5.62200917
0.85376030 14.94577244 2.29416092
2.56388299 4.50970702 5.85835367
0.64532950 4.48608147 2.34270491
2.79281020 14.92031176 0.50093229
1.08862114 15.25896763 8.33021617
2.56216752 4.48972009 0.44312104
0.64801534 4.53782492 7.74214776
6.57014331 15.00317706 5.77720957
4.70273435 14.97773208 2.31269231
6.39344809 4.51466513 5.86191273
4.47967431 4.49618865 2.34168035
6.59788174 14.94861227 0.47755210
4.55013314 15.06952182 8.05135483
6.39469495 4.49042213 0.44140702
4.47876792 4.52506077 7.74562749
0.09293126 15.02246575 1.62831186
7.15299916 4.43832563 6.51681095
1.40324465 4.40262658 1.68828580
2.02229853 15.03436602 1.14246341
0.40153924 15.69768832 7.81181248
7.15234818 4.40572904 1.09597395
1.40965797 4.45069343 7.09085606
7.20661611 15.73015170 5.63115604
3.93589567 15.03572072 1.65190631
3.32291703 4.42825644 6.51299776
5.23737045 4.41148847 1.68731359
5.84014560 15.04412978 1.13715174
3.32007555 4.40758570 1.09754047
5.23925396 4.44351851 7.09212858
3.30492085 19.06785184 7.11678898
3.62372719 17.41462461 6.68781967
6.10064410 17.21674873 7.76652021
2.39031070 17.22207737 4.17225884
4.13651870 17.28735109 9.39561376
0.96747848 16.96298300 6.21256984
3.29489399 20.07066273 7.22376162
4.60070462 17.72993834 5.66034035
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2367
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099962E+04 (-0.1160250E+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 = 23396.27933554
-Hartree energ DENC = -37575.48148933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30094160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03125471
eigenvalues EBANDS = -531.19279269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.96209331 eV
energy without entropy = 2099.99334801 energy(sigma->0) = 2099.97251154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237986E+04 (-0.2149956E+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 = 23396.27933554
-Hartree energ DENC = -37575.48148933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30094160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00678891
eigenvalues EBANDS = -2769.21715446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.02422485 eV
energy without entropy = -138.03101376 energy(sigma->0) = -138.02648782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3243331E+03 (-0.3211632E+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 = 23396.27933554
-Hartree energ DENC = -37575.48148933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30094160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343290
eigenvalues EBANDS = -3093.54685204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.35727844 eV
energy without entropy = -462.36071134 energy(sigma->0) = -462.35842274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1234754E+02 (-0.1229317E+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 = 23396.27933554
-Hartree energ DENC = -37575.48148933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30094160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00364553
eigenvalues EBANDS = -3105.89460222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.70481598 eV
energy without entropy = -474.70846151 energy(sigma->0) = -474.70603116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4581990E+00 (-0.4576809E+00)
number of electron 325.9999954 magnetization
augmentation part 11.8116336 magnetization
Broyden mixing:
rms(total) = 0.41998E+01 rms(broyden)= 0.41957E+01
rms(prec ) = 0.43544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -37575.48148933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30094160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365513
eigenvalues EBANDS = -3106.35281079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16301495 eV
energy without entropy = -475.16667009 energy(sigma->0) = -475.16423333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2925992E+02 (-0.1258328E+02)
number of electron 325.9999950 magnetization
augmentation part 9.4675778 magnetization
Broyden mixing:
rms(total) = 0.24758E+01 rms(broyden)= 0.24749E+01
rms(prec ) = 0.25026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -37966.13404017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13332311
PAW double counting = 19867.93028223 -19198.44880748
entropy T*S EENTRO = 0.00427392
eigenvalues EBANDS = -2705.54933745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90309609 eV
energy without entropy = -445.90737001 energy(sigma->0) = -445.90452073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1568448E+00 (-0.1591425E+01)
number of electron 325.9999950 magnetization
augmentation part 8.9084433 magnetization
Broyden mixing:
rms(total) = 0.10487E+01 rms(broyden)= 0.10485E+01
rms(prec ) = 0.10738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971 1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38032.91744583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94285584
PAW double counting = 28164.94892820 -27495.47974551
entropy T*S EENTRO = 0.00348253
eigenvalues EBANDS = -2644.71922588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05994090 eV
energy without entropy = -446.06342343 energy(sigma->0) = -446.06110174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5088654E+00 (-0.1856854E+00)
number of electron 325.9999952 magnetization
augmentation part 9.1368897 magnetization
Broyden mixing:
rms(total) = 0.44761E+00 rms(broyden)= 0.44757E+00
rms(prec ) = 0.46123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
1.0395 1.0395 2.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38046.28514039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82007898
PAW double counting = 31473.50176832 -30803.76797206
entropy T*S EENTRO = 0.00328923
eigenvalues EBANDS = -2632.98430934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55107550 eV
energy without entropy = -445.55436474 energy(sigma->0) = -445.55217192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5347211E-01 (-0.5321331E-01)
number of electron 325.9999952 magnetization
augmentation part 9.1931605 magnetization
Broyden mixing:
rms(total) = 0.85173E-01 rms(broyden)= 0.85143E-01
rms(prec ) = 0.90648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
2.5117 1.0975 1.0975 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38092.85738172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00344183
PAW double counting = 34524.49236171 -33854.98230320
entropy T*S EENTRO = 0.00331989
eigenvalues EBANDS = -2590.31825166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49760340 eV
energy without entropy = -445.50092329 energy(sigma->0) = -445.49871003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8736821E-02 (-0.1343450E-01)
number of electron 325.9999951 magnetization
augmentation part 9.1479635 magnetization
Broyden mixing:
rms(total) = 0.51169E-01 rms(broyden)= 0.51124E-01
rms(prec ) = 0.54917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.4061 1.7292 0.9872 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38103.52506787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76244282
PAW double counting = 34910.68890149 -34241.13097930
entropy T*S EENTRO = 0.00331039
eigenvalues EBANDS = -2580.46615750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50634022 eV
energy without entropy = -445.50965061 energy(sigma->0) = -445.50744368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3882639E-02 (-0.1959703E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1622223 magnetization
Broyden mixing:
rms(total) = 0.18585E-01 rms(broyden)= 0.18572E-01
rms(prec ) = 0.22529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.5569 1.9390 1.1692 0.9719 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38101.96945393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61569519
PAW double counting = 34753.61589741 -34083.93969823
entropy T*S EENTRO = 0.00329250
eigenvalues EBANDS = -2581.99716554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51022286 eV
energy without entropy = -445.51351536 energy(sigma->0) = -445.51132036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2791644E-02 (-0.6231902E-03)
number of electron 325.9999952 magnetization
augmentation part 9.1657136 magnetization
Broyden mixing:
rms(total) = 0.10994E-01 rms(broyden)= 0.10989E-01
rms(prec ) = 0.14421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.7637 2.4107 0.9296 1.1023 1.1023 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.42918095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78199850
PAW double counting = 34749.26723300 -34079.59164934
entropy T*S EENTRO = 0.00329050
eigenvalues EBANDS = -2579.70591596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51301450 eV
energy without entropy = -445.51630500 energy(sigma->0) = -445.51411133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2409554E-02 (-0.2659640E-03)
number of electron 325.9999952 magnetization
augmentation part 9.1607984 magnetization
Broyden mixing:
rms(total) = 0.63058E-02 rms(broyden)= 0.62994E-02
rms(prec ) = 0.89646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.6866 2.2621 1.1423 1.0108 1.1051 1.1051 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.92151345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87228989
PAW double counting = 34731.29309608 -34061.60893823
entropy T*S EENTRO = 0.00328586
eigenvalues EBANDS = -2578.31485395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51542405 eV
energy without entropy = -445.51870992 energy(sigma->0) = -445.51651934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1079445E-02 (-0.5134875E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1629194 magnetization
Broyden mixing:
rms(total) = 0.46576E-02 rms(broyden)= 0.46557E-02
rms(prec ) = 0.72618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.8397 1.9994 1.9994 1.0294 1.0294 1.1214 1.1214 0.9795 0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.77277971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86885355
PAW double counting = 34725.17190939 -34055.49154286
entropy T*S EENTRO = 0.00328579
eigenvalues EBANDS = -2578.45743940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51650350 eV
energy without entropy = -445.51978929 energy(sigma->0) = -445.51759876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2425745E-02 (-0.5296491E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1621253 magnetization
Broyden mixing:
rms(total) = 0.30786E-02 rms(broyden)= 0.30765E-02
rms(prec ) = 0.47935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
3.5250 2.4712 2.2224 1.0249 1.0249 1.0685 1.0685 1.1515 0.9126 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38106.16597767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90554877
PAW double counting = 34716.51831520 -34046.85089525
entropy T*S EENTRO = 0.00328532
eigenvalues EBANDS = -2578.09041536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51892924 eV
energy without entropy = -445.52221456 energy(sigma->0) = -445.52002435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2068334E-02 (-0.4121844E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1632029 magnetization
Broyden mixing:
rms(total) = 0.26391E-02 rms(broyden)= 0.26376E-02
rms(prec ) = 0.33800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
3.9470 2.5948 2.3393 1.0366 1.0366 1.0656 1.0656 1.1955 1.0064 1.0064
0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.95442821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90344349
PAW double counting = 34705.35742317 -34035.68940370
entropy T*S EENTRO = 0.00328392
eigenvalues EBANDS = -2578.30252599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52099758 eV
energy without entropy = -445.52428150 energy(sigma->0) = -445.52209222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1083870E-02 (-0.2896774E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1649336 magnetization
Broyden mixing:
rms(total) = 0.20581E-02 rms(broyden)= 0.20562E-02
rms(prec ) = 0.24315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
4.5818 2.6405 2.1892 1.3457 1.3457 1.0187 1.0187 1.1305 1.0287 0.8723
0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.55035686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89487962
PAW double counting = 34711.82057387 -34042.14837966
entropy T*S EENTRO = 0.00328399
eigenvalues EBANDS = -2578.70329215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52208145 eV
energy without entropy = -445.52536544 energy(sigma->0) = -445.52317611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4750938E-03 (-0.1021453E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1643045 magnetization
Broyden mixing:
rms(total) = 0.18443E-02 rms(broyden)= 0.18431E-02
rms(prec ) = 0.20591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
5.5641 2.9054 2.3963 2.1203 1.0109 1.0109 1.0100 1.0100 1.0410 1.0410
1.0391 0.9126 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.35152436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89660303
PAW double counting = 34719.44953078 -34049.77776450
entropy T*S EENTRO = 0.00328394
eigenvalues EBANDS = -2578.90389519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52255654 eV
energy without entropy = -445.52584048 energy(sigma->0) = -445.52365119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2506140E-03 (-0.5704111E-05)
number of electron 325.9999952 magnetization
augmentation part 9.1642865 magnetization
Broyden mixing:
rms(total) = 0.10523E-02 rms(broyden)= 0.10516E-02
rms(prec ) = 0.11781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
5.9557 2.9172 2.3324 2.3324 1.0576 1.0576 1.0035 1.0035 1.0082 0.9773
0.9773 0.8311 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.07474487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89226266
PAW double counting = 34723.52849193 -34053.85732831
entropy T*S EENTRO = 0.00328429
eigenvalues EBANDS = -2579.17598262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52280716 eV
energy without entropy = -445.52609145 energy(sigma->0) = -445.52390192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5802344E-04 (-0.3822471E-05)
number of electron 325.9999952 magnetization
augmentation part 9.1639109 magnetization
Broyden mixing:
rms(total) = 0.91579E-03 rms(broyden)= 0.91501E-03
rms(prec ) = 0.10093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
6.2783 3.0420 2.3622 2.3622 0.9303 0.9303 1.0601 1.0601 1.0308 1.0308
1.0475 1.0475 0.9126 0.9126 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38105.00300005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89262617
PAW double counting = 34723.54999577 -34053.87916494
entropy T*S EENTRO = 0.00328439
eigenvalues EBANDS = -2579.24781628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52286518 eV
energy without entropy = -445.52614958 energy(sigma->0) = -445.52395998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5209660E-04 (-0.9696645E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1639437 magnetization
Broyden mixing:
rms(total) = 0.56490E-03 rms(broyden)= 0.56471E-03
rms(prec ) = 0.64014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
6.9372 2.9937 2.3922 2.3922 1.0036 1.0036 1.3088 1.3088 1.0365 1.0365
0.9230 0.9230 1.1278 0.7766 0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.89511403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89140145
PAW double counting = 34723.39512291 -34053.72332692
entropy T*S EENTRO = 0.00328440
eigenvalues EBANDS = -2579.35549483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52291728 eV
energy without entropy = -445.52620168 energy(sigma->0) = -445.52401208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4301600E-04 (-0.7751741E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1638044 magnetization
Broyden mixing:
rms(total) = 0.43287E-03 rms(broyden)= 0.43259E-03
rms(prec ) = 0.48702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
7.2049 3.1939 2.3815 2.3009 1.7396 0.9624 0.9624 1.0347 1.0347 1.0589
1.0589 1.1258 1.1258 0.9227 0.9227 0.8859 0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.81218353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89224706
PAW double counting = 34722.66214199 -34052.99033101
entropy T*S EENTRO = 0.00328436
eigenvalues EBANDS = -2579.43932892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52296029 eV
energy without entropy = -445.52624465 energy(sigma->0) = -445.52405508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2548985E-04 (-0.2505353E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1637854 magnetization
Broyden mixing:
rms(total) = 0.27508E-03 rms(broyden)= 0.27501E-03
rms(prec ) = 0.31584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
7.6033 3.3854 2.6299 2.1647 2.1647 1.0115 1.0115 1.0427 1.0427 1.2138
1.2138 0.9975 0.9975 1.0253 1.0253 0.8321 0.8109 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.72494782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89140492
PAW double counting = 34721.74822716 -34052.07662903
entropy T*S EENTRO = 0.00328432
eigenvalues EBANDS = -2579.52553508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52298578 eV
energy without entropy = -445.52627010 energy(sigma->0) = -445.52408056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2152750E-04 (-0.4561395E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1638306 magnetization
Broyden mixing:
rms(total) = 0.19324E-03 rms(broyden)= 0.19298E-03
rms(prec ) = 0.21495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
7.7324 3.6481 2.7950 2.3046 2.3046 1.0381 1.0381 1.0917 1.0917 0.9580
0.9580 1.0757 1.0514 1.0514 0.9261 0.9261 0.9042 0.8503 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.63619027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89071943
PAW double counting = 34720.74653309 -34051.07519058
entropy T*S EENTRO = 0.00328427
eigenvalues EBANDS = -2579.61337301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52300731 eV
energy without entropy = -445.52629158 energy(sigma->0) = -445.52410207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6648494E-05 (-0.1177656E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1638306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23396.27933554
-Hartree energ DENC = -38104.61072633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89082017
PAW double counting = 34720.69828975 -34051.02686757
entropy T*S EENTRO = 0.00328426
eigenvalues EBANDS = -2579.63902398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52301396 eV
energy without entropy = -445.52629822 energy(sigma->0) = -445.52410871
--------------------------------------------------------------------------------------------------------
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 -89.3016 2 -89.3381 3 -89.2989 4 -89.3138 5 -89.6673
6 -89.6258 7 -89.2137 8 -89.6526 9 -89.2170 10 -89.6480
11 -91.6695 12 -89.2608 13 -89.3193 14 -89.2800 15 -89.3920
16 -89.5683 17 -89.5903 18 -89.3405 19 -89.6419 20 -89.3761
21 -89.6542 22 -89.2952 23 -89.3609 24 -89.3015 25 -89.3166
26 -89.8448 27 -89.6088 28 -89.1763 29 -89.6574 30 -89.2176
31 -89.6466 32 -89.2691 33 -89.3214 34 -89.2700 35 -89.3692
36 -89.4841 37 -89.7804 38 -89.3847 39 -89.6405 40 -89.3902
41 -89.6504 42 -91.4558 43 -77.0595 44 -76.5179 45 -76.4673
46 -76.4694 47 -76.4389 48 -76.5519 49 -76.4686 50 -76.4714
51 -76.5411 52 -76.4928 53 -76.4598 54 -76.4682 55 -76.4935
56 -76.8042 57 -76.4698 58 -76.4616 59 -39.6919 60 -39.7720
61 -39.8028 62 -39.6898 63 -40.6530 64 -39.8024 65 -39.7753
66 -40.6346 67 -39.6457 68 -39.7797 69 -39.8023 70 -39.7169
71 -39.8032 72 -39.7682 73 -38.6431 74 -71.2099 75 -81.5611
76 -81.4728 77 -81.3979 78 -82.0841 79 -78.8114 80 -82.0372
E-fermi : -0.0918 XC(G=0): -5.5284 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5605 2.00000
2 -26.3185 2.00000
3 -25.9252 2.00000
4 -25.5271 2.00000
5 -25.4224 2.00000
6 -22.9276 2.00000
7 -21.2872 2.00000
8 -21.1987 2.00000
9 -21.1557 2.00000
10 -21.1196 2.00000
11 -20.9310 2.00000
12 -20.8267 2.00000
13 -20.7658 2.00000
14 -20.7139 2.00000
15 -20.6921 2.00000
16 -20.6703 2.00000
17 -20.6696 2.00000
18 -20.6663 2.00000
19 -20.6619 2.00000
20 -20.2321 2.00000
21 -20.1708 2.00000
22 -20.1524 2.00000
23 -16.4902 2.00000
24 -11.8801 2.00000
25 -11.2790 2.00000
26 -11.0904 2.00000
27 -10.8158 2.00000
28 -10.7765 2.00000
29 -10.6166 2.00000
30 -10.3983 2.00000
31 -10.3325 2.00000
32 -10.2297 2.00000
33 -10.1016 2.00000
34 -9.8983 2.00000
35 -9.8792 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy 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 29618.07711-35077.60060 28855.73724 87.65399 -36.66478 -43.44663
Hartree 34001.76157-28749.60009 32852.31371 25.66275 1.15739 17.38112
E(xc) -1328.65382 -1329.64207 -1327.29877 0.29367 -0.05259 -0.17920
Local -67877.12940 59553.21558-65930.80998 -108.10713 24.77582 7.35896
n-local 905.70797 903.76162 906.29967 0.11229 -2.22771 -1.15119
augment -25.33201 -19.20655 -23.81941 -0.61556 0.97245 2.85326
Kinetic 4562.69486 4552.17884 4502.55494 -5.29746 11.06102 14.91986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6829253 -22.3366163 -20.4659449 -0.2974655 -0.9784081 -2.2638317
in kB 1.2819804 -17.0150782 -15.5900808 -0.2265965 -0.7453094 -1.7244901
external PRESSURE = -10.4410595 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50690 7.79100 0.68862 0.002276 0.009149 -0.059796
6.51267 9.75478 4.80950 -0.017301 0.016418 0.080640
0.75912 7.78636 2.08152 0.006878 0.014261 0.068471
0.75944 9.71433 3.45048 0.003417 0.005561 -0.050187
6.56196 13.69257 4.73546 -0.002236 -0.153284 -0.058887
0.78903 13.61697 3.33067 -0.072401 -0.109843 0.003964
6.51266 11.62244 0.71685 0.011787 0.018254 -0.105679
6.47788 5.81721 4.78973 0.001745 0.031153 0.007035
0.76557 11.61654 2.07868 -0.032877 -0.027481 0.059702
0.72924 5.79838 3.40362 0.004201 0.033171 0.000213
2.42688 16.59324 5.64172 0.233215 0.341020 -0.033737
6.50903 7.80007 6.12954 0.004523 0.007047 -0.066055
6.50951 9.72943 10.16765 0.023391 0.022011 0.071693
0.76133 7.82468 7.51427 0.006007 0.024983 0.077943
0.76701 9.81153 8.81762 0.001271 0.011408 -0.117441
6.51275 13.61922 10.27590 0.153242 -0.005446 -0.081635
0.79733 13.75230 8.94291 -0.076534 -0.692747 0.361663
6.52099 11.74725 6.10824 0.010201 -0.039803 -0.098598
6.47774 5.79823 10.21315 0.006060 0.028134 0.003083
0.76457 11.81515 7.49539 0.007122 0.026380 0.140447
0.73200 5.82377 8.83446 0.004348 0.046219 -0.018153
2.67541 7.79160 0.68924 -0.000660 -0.003731 -0.065571
2.67450 9.76688 4.80506 0.021697 -0.022464 0.089192
4.59093 7.79307 2.08182 -0.000035 0.033355 0.070351
4.59709 9.72012 3.45662 -0.000949 0.018250 -0.061569
2.71962 13.62368 4.65715 -0.014524 0.113720 0.094417
4.65763 13.64906 3.34855 0.062281 -0.076989 0.020933
2.69389 11.61244 0.74464 0.009891 -0.035235 -0.048177
2.64554 5.81389 4.78746 0.001083 0.045047 0.013546
4.61127 11.63680 2.10100 0.055520 -0.030972 0.019325
4.56221 5.80641 3.40452 -0.001048 0.026617 0.003347
2.67375 7.80278 6.12491 -0.003411 0.015837 -0.079209
2.68289 9.73429 10.17621 -0.021127 -0.017144 0.075255
4.59046 7.80994 7.50809 -0.006718 0.004303 0.065707
4.59362 9.78330 8.81540 -0.003682 0.004722 -0.117907
2.67851 13.58550 10.31618 0.053781 -0.109222 0.008032
4.57521 13.64354 8.94662 0.072399 0.111189 -0.102195
2.67978 11.75931 6.11419 -0.019308 -0.193705 -0.051943
2.64769 5.79760 10.21470 -0.000722 0.029820 0.004202
4.60165 11.76304 7.48072 -0.005173 -0.048605 0.135290
4.56203 5.81582 8.83172 0.001039 0.033303 -0.010191
4.61709 16.69448 8.01054 -0.125423 -0.721489 -0.141100
2.73717 15.01878 5.62201 -0.302672 0.140728 -0.148833
0.85376 14.94577 2.29416 -0.062081 0.050120 -0.071757
2.56388 4.50971 5.85835 0.018275 0.007721 0.025750
0.64533 4.48608 2.34270 0.016963 0.000077 -0.024154
2.79281 14.92031 0.50093 0.006446 0.073687 0.122402
1.08862 15.25897 8.33022 0.187772 0.101262 -0.162090
2.56217 4.48972 0.44312 0.015756 -0.006085 0.025175
0.64802 4.53782 7.74215 0.016372 -0.001291 -0.021025
6.57014 15.00318 5.77721 0.094836 0.111239 0.048086
4.70273 14.97773 2.31269 -0.044592 -0.003704 -0.039921
6.39345 4.51467 5.86191 0.016993 -0.009119 0.024209
4.47967 4.49619 2.34168 0.015793 -0.011464 -0.026839
6.59788 14.94861 0.47755 -0.014373 0.044549 0.036968
4.55013 15.06952 8.05135 0.000453 0.709537 -0.042262
6.39469 4.49042 0.44141 0.013886 -0.008729 0.026691
4.47877 4.52506 7.74563 0.018531 -0.011003 -0.025095
0.09293 15.02247 1.62831 0.040450 0.010719 0.052438
7.15300 4.43833 6.51681 -0.011727 0.000486 -0.010603
1.40324 4.40263 1.68829 -0.012759 0.002583 0.012679
2.02230 15.03437 1.14246 0.014438 0.019349 -0.005885
0.40154 15.69769 7.81181 -0.364453 0.275605 -0.149695
7.15235 4.40573 1.09597 -0.012012 0.002249 -0.012537
1.40966 4.45069 7.09086 -0.012300 0.005322 0.013961
7.20662 15.73015 5.63116 -0.187911 -0.005723 -0.066843
3.93590 15.03572 1.65191 0.022537 0.027393 0.012682
3.32292 4.42826 6.51300 -0.013648 0.008646 -0.013696
5.23737 4.41149 1.68731 -0.011119 0.001070 0.009646
5.84015 15.04413 1.13715 -0.021983 0.024760 0.021064
3.32008 4.40759 1.09754 -0.010560 0.001045 -0.010024
5.23925 4.44352 7.09213 -0.012160 0.000699 0.013769
3.30492 19.06785 7.11679 -0.028714 1.760059 0.117618
3.62373 17.41462 6.68782 -0.298435 -0.346923 0.276665
6.10064 17.21675 7.76652 -0.007963 -0.081802 0.031619
2.39031 17.22208 4.17226 0.230879 -0.127145 0.456311
4.13652 17.28735 9.39561 -0.236572 0.146173 0.046277
0.96748 16.96298 6.21257 0.046952 -0.166981 0.000334
3.29489 20.07066 7.22376 -0.034490 -1.738270 -0.127869
4.60070 17.72994 5.66034 0.569950 0.209986 -0.521635
-----------------------------------------------------------------------------------
total drift: 0.024258 0.017967 0.033496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5230139592 eV
energy without entropy= -445.5262982191 energy(sigma->0) = -445.52410871
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.923 0.156 1.784
6 0.707 0.933 0.152 1.792
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.729
10 0.706 0.916 0.148 1.770
11 0.627 0.937 0.470 2.035
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.709 0.925 0.149 1.783
17 0.706 0.929 0.164 1.798
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.772
20 0.724 0.917 0.055 1.695
21 0.706 0.915 0.148 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.926 0.057 1.707
25 0.722 0.933 0.062 1.718
26 0.710 0.915 0.146 1.771
27 0.708 0.930 0.152 1.790
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.917 0.148 1.771
32 0.724 0.927 0.057 1.708
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.941 0.153 1.802
37 0.707 0.911 0.151 1.769
38 0.722 0.930 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.916 0.148 1.769
42 0.625 0.938 0.475 2.037
43 1.240 2.961 0.006 4.207
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.249 2.944 0.011 4.204
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.936 0.010 4.192
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.190
56 1.236 2.961 0.005 4.202
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.153 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.132
74 1.000 2.031 0.020 3.051
75 1.474 3.751 0.006 5.231
76 1.476 3.742 0.006 5.224
77 1.476 3.749 0.006 5.230
78 1.474 3.753 0.005 5.232
79 1.473 3.724 0.006 5.203
80 1.493 3.643 0.010 5.147
--------------------------------------------------
tot 61.80 110.41 4.97 177.18
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 713.851
User time (sec): 712.287
System time (sec): 1.564
Elapsed time (sec): 714.002
Maximum memory used (kb): 1573908.
Average memory used (kb): N/A
Minor page faults: 160849
Major page faults: 0
Voluntary context switches: 7937