iterations/neb0_image06_iter46_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 18:31:38
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 1.68 27 2.36 6 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 1.61 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 1.67 36 2.33 16 2.36 20 2.41
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 2.41
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 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34
37 0.597 0.539 0.826- 56 1.69 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 0.601 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 1.62 74 1.81
43 0.357 0.593 0.519- 11 1.61 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 0.603 0.769- 63 0.97 17 1.67
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 1.68
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 1.62 37 1.69
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 0.941 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 0.99
74 0.473 0.688 0.617- 80 1.44 11 1.79 42 1.81
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 0.666- 73 0.99
80 0.600 0.700 0.523- 74 1.44
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)
0.849112110 0.307624340 0.063523360
0.849850600 0.385166760 0.443798840
0.099055080 0.307435500 0.192083990
0.099087550 0.383564760 0.318375600
0.856290430 0.540620440 0.436843730
0.103001580 0.537653090 0.307409840
0.849822030 0.458909390 0.066153190
0.845333960 0.229697200 0.441952800
0.099888550 0.458671830 0.191781350
0.095164720 0.228952700 0.314080650
0.316598140 0.655321050 0.520584880
0.849399170 0.307980030 0.565579090
0.849455370 0.384167960 0.938234590
0.099341510 0.308942980 0.693389670
0.100080120 0.387389580 0.813644720
0.849948020 0.537717010 0.948124660
0.103757100 0.542704570 0.825485820
0.850959170 0.463845090 0.563571270
0.845320920 0.228946650 0.942395880
0.099759640 0.466519770 0.691669440
0.095523660 0.229954740 0.815205420
0.349129690 0.307644710 0.063583410
0.349037290 0.385622040 0.443368580
0.599096770 0.307706400 0.192110700
0.599909160 0.383784310 0.318953690
0.354925520 0.537988770 0.429735860
0.607749290 0.538922440 0.309089130
0.351549840 0.458534000 0.068684730
0.345230710 0.229561650 0.441742510
0.601734400 0.459473850 0.193900330
0.595350090 0.229272730 0.314162810
0.348906020 0.308075970 0.565165480
0.350108760 0.384359110 0.939021690
0.599034760 0.308369380 0.692820300
0.599457810 0.386294400 0.813408740
0.349391310 0.536413570 0.951800430
0.597053720 0.538754730 0.825544730
0.349721330 0.464316800 0.564157060
0.345510780 0.228921800 0.942539350
0.600521450 0.464466790 0.690324280
0.595325300 0.229640820 0.814958540
0.602641960 0.658970130 0.739263470
0.357496220 0.593140790 0.518576800
0.111401390 0.590136130 0.211636560
0.334568790 0.178056550 0.540592510
0.084206170 0.177126650 0.216153340
0.364476060 0.589141870 0.046271690
0.142297310 0.602753680 0.768654120
0.334344200 0.177269250 0.040904490
0.084554770 0.179169470 0.714383070
0.857414820 0.592467670 0.533140110
0.613654160 0.591404440 0.213390400
0.834309660 0.178255670 0.540921050
0.584571980 0.177525460 0.216060390
0.861059420 0.590241060 0.044074040
0.593819560 0.595132640 0.743007250
0.834473520 0.177297770 0.040747090
0.584451170 0.178665020 0.714703290
0.012152520 0.593168140 0.150253280
0.933432910 0.175243010 0.601333180
0.183115080 0.173833490 0.155787470
0.263894990 0.593622210 0.105399300
0.052364030 0.619933160 0.720559080
0.933346120 0.173955910 0.101128670
0.183951920 0.175730960 0.654305400
0.940516940 0.621087670 0.519695700
0.513622130 0.593688230 0.152401920
0.433621640 0.174844150 0.600980970
0.683450690 0.174182540 0.155697320
0.762115670 0.594015420 0.104924360
0.433252710 0.174029320 0.101272190
0.683696070 0.175448490 0.654422540
0.431274400 0.753203450 0.656737970
0.473164060 0.687697600 0.616790300
0.796295540 0.679803240 0.716739440
0.311793070 0.679809160 0.384874140
0.539993370 0.682559380 0.867221200
0.126096700 0.669767250 0.573257160
0.430082670 0.792055680 0.666431440
0.599574890 0.700091840 0.522597420
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)
0.84911211 0.30762434 0.06352336
0.84985060 0.38516676 0.44379884
0.09905508 0.30743550 0.19208399
0.09908755 0.38356476 0.31837560
0.85629043 0.54062044 0.43684373
0.10300158 0.53765309 0.30740984
0.84982203 0.45890939 0.06615319
0.84533396 0.22969720 0.44195280
0.09988855 0.45867183 0.19178135
0.09516472 0.22895270 0.31408065
0.31659814 0.65532105 0.52058488
0.84939917 0.30798003 0.56557909
0.84945537 0.38416796 0.93823459
0.09934151 0.30894298 0.69338967
0.10008012 0.38738958 0.81364472
0.84994802 0.53771701 0.94812466
0.10375710 0.54270457 0.82548582
0.85095917 0.46384509 0.56357127
0.84532092 0.22894665 0.94239588
0.09975964 0.46651977 0.69166944
0.09552366 0.22995474 0.81520542
0.34912969 0.30764471 0.06358341
0.34903729 0.38562204 0.44336858
0.59909677 0.30770640 0.19211070
0.59990916 0.38378431 0.31895369
0.35492552 0.53798877 0.42973586
0.60774929 0.53892244 0.30908913
0.35154984 0.45853400 0.06868473
0.34523071 0.22956165 0.44174251
0.60173440 0.45947385 0.19390033
0.59535009 0.22927273 0.31416281
0.34890602 0.30807597 0.56516548
0.35010876 0.38435911 0.93902169
0.59903476 0.30836938 0.69282030
0.59945781 0.38629440 0.81340874
0.34939131 0.53641357 0.95180043
0.59705372 0.53875473 0.82554473
0.34972133 0.46431680 0.56415706
0.34551078 0.22892180 0.94253935
0.60052145 0.46446679 0.69032428
0.59532530 0.22964082 0.81495854
0.60264196 0.65897013 0.73926347
0.35749622 0.59314079 0.51857680
0.11140139 0.59013613 0.21163656
0.33456879 0.17805655 0.54059251
0.08420617 0.17712665 0.21615334
0.36447606 0.58914187 0.04627169
0.14229731 0.60275368 0.76865412
0.33434420 0.17726925 0.04090449
0.08455477 0.17916947 0.71438307
0.85741482 0.59246767 0.53314011
0.61365416 0.59140444 0.21339040
0.83430966 0.17825567 0.54092105
0.58457198 0.17752546 0.21606039
0.86105942 0.59024106 0.04407404
0.59381956 0.59513264 0.74300725
0.83447352 0.17729777 0.04074709
0.58445117 0.17866502 0.71470329
0.01215252 0.59316814 0.15025328
0.93343291 0.17524301 0.60133318
0.18311508 0.17383349 0.15578747
0.26389499 0.59362221 0.10539930
0.05236403 0.61993316 0.72055908
0.93334612 0.17395591 0.10112867
0.18395192 0.17573096 0.65430540
0.94051694 0.62108767 0.51969570
0.51362213 0.59368823 0.15240192
0.43362164 0.17484415 0.60098097
0.68345069 0.17418254 0.15569732
0.76211567 0.59401542 0.10492436
0.43325271 0.17402932 0.10127219
0.68369607 0.17544849 0.65442254
0.43127440 0.75320345 0.65673797
0.47316406 0.68769760 0.61679030
0.79629554 0.67980324 0.71673944
0.31179307 0.67980916 0.38487414
0.53999337 0.68255938 0.86722120
0.12609670 0.66976725 0.57325716
0.43008267 0.79205568 0.66643144
0.59957489 0.70009184 0.52259742
position of ions in cartesian coordinates (Angst):
6.50683101 7.79095556 0.68841917
6.51249013 9.75481040 4.80956342
0.75906898 7.78617296 2.08166414
0.75931780 9.71423782 3.45031915
6.56183919 13.69186139 4.73418908
0.78931141 13.61670969 3.33148036
6.51227120 11.62243099 0.71691932
6.47787867 5.81735723 4.78955740
0.76545595 11.61641450 2.07838435
0.72925677 5.79850187 3.40377367
2.42612321 16.59679198 5.64171370
6.50903078 7.79996384 6.12932765
6.50946145 9.72951459 10.16789219
0.76126393 7.82435170 7.51444414
0.76692397 9.81110598 8.81767938
6.51323667 13.61832854 10.27507345
0.79510103 13.74464448 8.94600446
6.52098522 11.74743352 6.10756838
6.47777874 5.79834865 10.21298917
0.76446810 11.81517300 7.49580156
0.73200736 5.82387974 8.83459309
2.67541573 7.79147145 0.68906995
2.67470766 9.76634091 4.80490058
4.59093846 7.79303383 2.08195360
4.59716388 9.71979819 3.45658407
2.71982975 13.62521119 4.65715925
4.65724358 13.64885750 3.34967926
2.69396158 11.61292379 0.74435428
2.64553745 5.81392426 4.78727843
4.61115088 11.63672662 2.10134829
4.56222727 5.80660701 3.40466405
2.67370172 7.80239363 6.12484525
2.68291844 9.73435569 10.17642220
4.59046327 7.80982459 7.50827372
4.59370514 9.78336923 8.81512200
2.67742055 13.58531736 10.31490873
4.57528236 13.64461004 8.94664288
2.67994952 11.75938014 6.11391674
2.64768366 5.79771929 10.21454400
4.60185592 11.76317882 7.48122371
4.56203731 5.81592934 8.83191759
4.61810560 16.68920931 8.01159043
2.73952928 15.02200228 5.61995161
0.85367999 14.94590566 2.29356043
2.56383409 4.50949580 5.85854158
0.64528030 4.48594496 2.34250995
2.79301650 14.92072483 0.50145834
1.09043852 15.26546025 8.33010455
2.56211304 4.48955648 0.44329259
0.64795166 4.53768183 7.74195507
6.57045551 15.00495470 5.77777799
4.70249319 14.97802713 2.31256725
6.39339836 4.51453875 5.86210206
4.47963354 4.49604531 2.34150262
6.59838444 14.94856313 0.47764183
4.55049867 15.07244827 8.05216275
6.39465403 4.49027878 0.44158681
4.47870776 4.52490603 7.74542538
0.09312598 15.02269495 1.62833386
7.15298973 4.43823952 6.51680402
1.40322917 4.40254173 1.68830932
2.02225370 15.03419481 1.14223962
0.40127080 15.70055120 7.80888610
7.15232465 4.40564217 1.09595769
1.40964196 4.45059744 7.09087774
7.20727536 15.72979055 5.63207742
3.93593774 15.03586685 1.65161923
3.32288599 4.42813791 6.51298703
5.23735098 4.41138184 1.68733234
5.84016859 15.04415333 1.13709257
3.32005884 4.40750136 1.09751305
5.23923135 4.44344355 7.09214722
3.30489885 19.07578122 7.11724013
3.62590351 17.41676696 6.68431685
6.10209235 17.21683282 7.76749166
2.38930147 17.21698275 4.17098112
4.13802319 17.28663537 9.39830162
0.96629162 16.96265933 6.21253689
3.29576651 20.05976056 7.22229079
4.59460234 17.73066596 5.66352412
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2364
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 : 1696
total energy-change (2. order) : 0.2100192E+04 (-0.1160275E+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 = 23404.30293205
-Hartree energ DENC = -37583.11014808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33419757
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03228479
eigenvalues EBANDS = -531.39023980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.19180984 eV
energy without entropy = 2100.22409463 energy(sigma->0) = 2100.20257143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239463E+04 (-0.2152211E+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 = 23404.30293205
-Hartree energ DENC = -37583.11014808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33419757
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00671881
eigenvalues EBANDS = -2770.89196271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27090947 eV
energy without entropy = -139.27762828 energy(sigma->0) = -139.27314908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3232007E+03 (-0.3200391E+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 = 23404.30293205
-Hartree energ DENC = -37583.11014808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33419757
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340070
eigenvalues EBANDS = -3094.08936158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.47162645 eV
energy without entropy = -462.47502715 energy(sigma->0) = -462.47276002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1225273E+02 (-0.1219986E+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 = 23404.30293205
-Hartree energ DENC = -37583.11014808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33419757
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360204
eigenvalues EBANDS = -3106.34229285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.72435638 eV
energy without entropy = -474.72795842 energy(sigma->0) = -474.72555706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4596308E+00 (-0.4590765E+00)
number of electron 325.9999951 magnetization
augmentation part 11.8177146 magnetization
Broyden mixing:
rms(total) = 0.41983E+01 rms(broyden)= 0.41942E+01
rms(prec ) = 0.43530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -37583.11014808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33419757
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00361117
eigenvalues EBANDS = -3106.80193280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.18398720 eV
energy without entropy = -475.18759837 energy(sigma->0) = -475.18519093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926640E+02 (-0.1258069E+02)
number of electron 325.9999947 magnetization
augmentation part 9.4710011 magnetization
Broyden mixing:
rms(total) = 0.24753E+01 rms(broyden)= 0.24743E+01
rms(prec ) = 0.25020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -37974.01642397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18074022
PAW double counting = 19862.57418176 -19193.10075056
entropy T*S EENTRO = 0.00419587
eigenvalues EBANDS = -2705.74433229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91758272 eV
energy without entropy = -445.92177859 energy(sigma->0) = -445.91898134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1694357E+00 (-0.1600529E+01)
number of electron 325.9999947 magnetization
augmentation part 8.9127167 magnetization
Broyden mixing:
rms(total) = 0.10488E+01 rms(broyden)= 0.10486E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38040.98851047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99504054
PAW double counting = 28152.34372826 -27482.87869369
entropy T*S EENTRO = 0.00344636
eigenvalues EBANDS = -2644.74683563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08701837 eV
energy without entropy = -446.09046473 energy(sigma->0) = -446.08816716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5061737E+00 (-0.1867191E+00)
number of electron 325.9999949 magnetization
augmentation part 9.1411903 magnetization
Broyden mixing:
rms(total) = 0.44805E+00 rms(broyden)= 0.44800E+00
rms(prec ) = 0.46166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
1.0399 1.0399 2.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38054.38632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86736411
PAW double counting = 31452.31145360 -30782.58935262
entropy T*S EENTRO = 0.00326583
eigenvalues EBANDS = -2632.97205375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58084465 eV
energy without entropy = -445.58411048 energy(sigma->0) = -445.58193326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5415686E-01 (-0.5257750E-01)
number of electron 325.9999949 magnetization
augmentation part 9.1962275 magnetization
Broyden mixing:
rms(total) = 0.84297E-01 rms(broyden)= 0.84268E-01
rms(prec ) = 0.89710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.5104 1.0938 1.0938 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38101.17370578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05674261
PAW double counting = 34487.69591584 -33818.19997970
entropy T*S EENTRO = 0.00329668
eigenvalues EBANDS = -2590.09376369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52668779 eV
energy without entropy = -445.52998447 energy(sigma->0) = -445.52778668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9106864E-02 (-0.1303985E-01)
number of electron 325.9999948 magnetization
augmentation part 9.1514065 magnetization
Broyden mixing:
rms(total) = 0.50695E-01 rms(broyden)= 0.50652E-01
rms(prec ) = 0.54438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
2.4039 1.7320 0.9841 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38111.75387418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80680539
PAW double counting = 34877.57132503 -34208.02778531
entropy T*S EENTRO = 0.00328627
eigenvalues EBANDS = -2580.32035811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53579465 eV
energy without entropy = -445.53908092 energy(sigma->0) = -445.53689008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3943870E-02 (-0.1983429E-02)
number of electron 325.9999949 magnetization
augmentation part 9.1667719 magnetization
Broyden mixing:
rms(total) = 0.18475E-01 rms(broyden)= 0.18459E-01
rms(prec ) = 0.22390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
2.5428 1.9288 1.1663 0.9612 1.0518 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38110.27461651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66066478
PAW double counting = 34724.08198596 -34054.41678384
entropy T*S EENTRO = 0.00326923
eigenvalues EBANDS = -2581.77906440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53973853 eV
energy without entropy = -445.54300776 energy(sigma->0) = -445.54082827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2680835E-02 (-0.6184650E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1698243 magnetization
Broyden mixing:
rms(total) = 0.11214E-01 rms(broyden)= 0.11209E-01
rms(prec ) = 0.14606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.7753 2.4081 0.9251 1.1035 1.1035 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38112.78245724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82723687
PAW double counting = 34724.17768226 -34054.51548924
entropy T*S EENTRO = 0.00326772
eigenvalues EBANDS = -2579.43746599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54241936 eV
energy without entropy = -445.54568708 energy(sigma->0) = -445.54350860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2384938E-02 (-0.2800962E-03)
number of electron 325.9999949 magnetization
augmentation part 9.1645102 magnetization
Broyden mixing:
rms(total) = 0.63328E-02 rms(broyden)= 0.63260E-02
rms(prec ) = 0.89701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.6853 2.2871 1.1245 1.0113 1.0876 1.0876 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.40034355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92223432
PAW double counting = 34712.31719847 -34042.64567802
entropy T*S EENTRO = 0.00326304
eigenvalues EBANDS = -2577.92628483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54480430 eV
energy without entropy = -445.54806734 energy(sigma->0) = -445.54589198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1030652E-02 (-0.5125957E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1666049 magnetization
Broyden mixing:
rms(total) = 0.47271E-02 rms(broyden)= 0.47253E-02
rms(prec ) = 0.73260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.8299 2.0000 2.0000 1.0209 1.0209 1.1175 1.1175 0.9777 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.27177947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91833605
PAW double counting = 34704.91387315 -34035.24579167
entropy T*S EENTRO = 0.00326308
eigenvalues EBANDS = -2578.04854235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54583495 eV
energy without entropy = -445.54909803 energy(sigma->0) = -445.54692264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2394583E-02 (-0.5361590E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1658640 magnetization
Broyden mixing:
rms(total) = 0.30988E-02 rms(broyden)= 0.30964E-02
rms(prec ) = 0.48469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
3.4656 2.4399 2.2598 1.0146 1.0146 1.0639 1.0639 1.1391 0.9022 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.71286473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95498348
PAW double counting = 34696.70680681 -34027.05207023
entropy T*S EENTRO = 0.00326267
eigenvalues EBANDS = -2577.63315379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54822953 eV
energy without entropy = -445.55149220 energy(sigma->0) = -445.54931709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2096262E-02 (-0.4136440E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1669535 magnetization
Broyden mixing:
rms(total) = 0.27560E-02 rms(broyden)= 0.27545E-02
rms(prec ) = 0.34919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
3.9268 2.5863 2.3245 1.0288 1.0288 1.0600 1.0600 1.0827 1.0423 1.0423
0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.55698481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95285752
PAW double counting = 34684.18272507 -34014.52682348
entropy T*S EENTRO = 0.00326122
eigenvalues EBANDS = -2577.79016757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55032580 eV
energy without entropy = -445.55358702 energy(sigma->0) = -445.55141287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1071771E-02 (-0.3022121E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1685747 magnetization
Broyden mixing:
rms(total) = 0.20577E-02 rms(broyden)= 0.20557E-02
rms(prec ) = 0.24452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
4.4523 2.6379 2.2464 1.3330 1.3330 1.0107 1.0107 1.1424 0.9622 0.8915
0.9589 0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.22168206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94611667
PAW double counting = 34689.70391656 -34020.04415369
entropy T*S EENTRO = 0.00326124
eigenvalues EBANDS = -2578.12366256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55139757 eV
energy without entropy = -445.55465881 energy(sigma->0) = -445.55248465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5087344E-03 (-0.1095527E-04)
number of electron 325.9999949 magnetization
augmentation part 9.1679978 magnetization
Broyden mixing:
rms(total) = 0.18281E-02 rms(broyden)= 0.18267E-02
rms(prec ) = 0.20468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
5.4863 2.8507 2.4212 2.0697 1.0181 1.0181 1.0088 1.0088 1.0243 1.0243
1.0542 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38114.02337380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94726824
PAW double counting = 34697.96973403 -34028.31060570
entropy T*S EENTRO = 0.00326122
eigenvalues EBANDS = -2578.32299655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55190630 eV
energy without entropy = -445.55516752 energy(sigma->0) = -445.55299338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2611042E-03 (-0.5476648E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1679009 magnetization
Broyden mixing:
rms(total) = 0.10985E-02 rms(broyden)= 0.10979E-02
rms(prec ) = 0.12262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
6.0075 2.9325 2.3396 2.3396 1.0524 1.0524 0.9488 0.9488 0.9779 0.9779
0.9963 0.9963 0.9518 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.77559178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94365600
PAW double counting = 34701.88787134 -34032.22937549
entropy T*S EENTRO = 0.00326156
eigenvalues EBANDS = -2578.56679530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55216741 eV
energy without entropy = -445.55542897 energy(sigma->0) = -445.55325459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7037089E-04 (-0.3478815E-05)
number of electron 325.9999949 magnetization
augmentation part 9.1676591 magnetization
Broyden mixing:
rms(total) = 0.75275E-03 rms(broyden)= 0.75189E-03
rms(prec ) = 0.84847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
6.3531 3.0425 2.3566 2.3566 1.0006 1.0006 1.0429 1.0429 1.0842 1.0842
0.9995 0.9995 0.9092 0.9092 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.67324627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94259261
PAW double counting = 34701.75307118 -34032.09414245
entropy T*S EENTRO = 0.00326166
eigenvalues EBANDS = -2578.66858076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55223778 eV
energy without entropy = -445.55549944 energy(sigma->0) = -445.55332500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5249046E-04 (-0.8400544E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1676556 magnetization
Broyden mixing:
rms(total) = 0.46588E-03 rms(broyden)= 0.46570E-03
rms(prec ) = 0.54557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
7.0070 2.9925 2.4116 2.4116 1.0061 1.0061 1.3246 1.3246 0.9206 0.9206
1.0409 1.0409 1.0638 0.8217 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.57572006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94182163
PAW double counting = 34701.49112855 -34031.83145258
entropy T*S EENTRO = 0.00326166
eigenvalues EBANDS = -2578.76613573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55229027 eV
energy without entropy = -445.55555192 energy(sigma->0) = -445.55337749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4464193E-04 (-0.4972110E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1675451 magnetization
Broyden mixing:
rms(total) = 0.38485E-03 rms(broyden)= 0.38467E-03
rms(prec ) = 0.43917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
7.2784 3.2692 2.4688 2.1565 1.8728 0.9986 0.9986 1.0330 1.0330 1.0707
1.0707 1.1035 1.1035 0.9423 0.9423 0.9126 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.48912013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94237256
PAW double counting = 34700.72299816 -34031.06338937
entropy T*S EENTRO = 0.00326162
eigenvalues EBANDS = -2578.85326400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55233491 eV
energy without entropy = -445.55559653 energy(sigma->0) = -445.55342212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2866224E-04 (-0.2098248E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1675166 magnetization
Broyden mixing:
rms(total) = 0.21085E-03 rms(broyden)= 0.21077E-03
rms(prec ) = 0.25034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
7.6278 3.5355 2.6351 2.1355 2.1355 1.0307 1.0307 1.2792 1.1583 1.1583
0.9687 0.9687 1.0503 1.0503 0.8746 0.8746 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.39522094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94163658
PAW double counting = 34699.96745233 -34030.30821533
entropy T*S EENTRO = 0.00326159
eigenvalues EBANDS = -2578.94608405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55236357 eV
energy without entropy = -445.55562516 energy(sigma->0) = -445.55345077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1982672E-04 (-0.4700458E-06)
number of electron 325.9999949 magnetization
augmentation part 9.1675430 magnetization
Broyden mixing:
rms(total) = 0.22899E-03 rms(broyden)= 0.22876E-03
rms(prec ) = 0.24782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
7.7467 3.7425 2.7584 2.2839 2.2839 1.0351 1.0351 1.0986 1.0986 1.0985
1.0985 0.9856 0.9856 0.9212 0.9212 1.0407 0.8791 0.8791 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.31345002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94096220
PAW double counting = 34699.21671236 -34029.55767954
entropy T*S EENTRO = 0.00326155
eigenvalues EBANDS = -2579.02699621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55238340 eV
energy without entropy = -445.55564495 energy(sigma->0) = -445.55347058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5361777E-05 (-0.9607111E-07)
number of electron 325.9999949 magnetization
augmentation part 9.1675430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23404.30293205
-Hartree energ DENC = -38113.29264202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94100004
PAW double counting = 34699.09342394 -34029.43416227
entropy T*S EENTRO = 0.00326153
eigenvalues EBANDS = -2579.04807624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55238876 eV
energy without entropy = -445.55565029 energy(sigma->0) = -445.55347594
--------------------------------------------------------------------------------------------------------
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 -89.3072 2 -89.3444 3 -89.3043 4 -89.3195 5 -89.6706
6 -89.6283 7 -89.2196 8 -89.6586 9 -89.2221 10 -89.6537
11 -91.6320 12 -89.2669 13 -89.3244 14 -89.2861 15 -89.3977
16 -89.5781 17 -89.6003 18 -89.3470 19 -89.6480 20 -89.3850
21 -89.6605 22 -89.3011 23 -89.3673 24 -89.3074 25 -89.3226
26 -89.8433 27 -89.6109 28 -89.1816 29 -89.6633 30 -89.2225
31 -89.6525 32 -89.2750 33 -89.3268 34 -89.2762 35 -89.3750
36 -89.4949 37 -89.7947 38 -89.3907 39 -89.6467 40 -89.3965
41 -89.6566 42 -91.4197 43 -77.0287 44 -76.5106 45 -76.4705
46 -76.4723 47 -76.4333 48 -76.4868 49 -76.4718 50 -76.4750
51 -76.5249 52 -76.4853 53 -76.4631 54 -76.4711 55 -76.4876
56 -76.8238 57 -76.4730 58 -76.4650 59 -39.6897 60 -39.7759
61 -39.8068 62 -39.6855 63 -40.5746 64 -39.8065 65 -39.7796
66 -40.6320 67 -39.6384 68 -39.7839 69 -39.8062 70 -39.7079
71 -39.8072 72 -39.7724 73 -38.8404 74 -71.1489 75 -81.5174
76 -81.4646 77 -81.3461 78 -82.0621 79 -78.8741 80 -82.0285
E-fermi : -0.0980 XC(G=0): -5.5283 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6153 2.00000
2 -26.3085 2.00000
3 -25.8756 2.00000
4 -25.5247 2.00000
5 -25.3666 2.00000
6 -23.0819 2.00000
7 -21.2781 2.00000
8 -21.2018 2.00000
9 -21.1587 2.00000
10 -21.0873 2.00000
11 -20.8617 2.00000
12 -20.7990 2.00000
13 -20.7739 2.00000
14 -20.7048 2.00000
15 -20.6828 2.00000
16 -20.6730 2.00000
17 -20.6721 2.00000
18 -20.6690 2.00000
19 -20.6648 2.00000
20 -20.2344 2.00000
21 -20.1731 2.00000
22 -20.1423 2.00000
23 -16.4067 2.00000
24 -11.8856 2.00000
25 -11.2818 2.00000
26 -11.0837 2.00000
27 -10.8202 2.00000
28 -10.7757 2.00000
29 -10.6211 2.00000
30 -10.3968 2.00000
31 -10.3262 2.00000
32 -10.2282 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
19.130 26.693 0.002 0.001 0.000 0.003 0.002 0.000
26.693 37.253 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
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 29624.20148-35080.32514 28860.36097 89.41799 -33.32938 -44.07960
Hartree 34007.92792-28752.99637 32858.24139 26.01997 2.96059 17.64296
E(xc) -1328.69668 -1329.67806 -1327.33462 0.30012 -0.06041 -0.18520
Local -67889.24658 59559.81924-65941.46747 -109.90694 19.76884 7.59910
n-local 905.68923 903.25183 906.08809 0.11951 -2.08598 -1.06691
augment -25.30764 -19.20325 -23.79087 -0.64285 0.94251 2.84257
Kinetic 4562.73824 4552.51760 4502.74874 -5.55336 10.90568 14.74196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8626191 -22.0574912 -20.5971142 -0.2455527 -0.8981435 -2.5051294
in kB 1.4188635 -16.8024526 -15.6899999 -0.1870515 -0.6841673 -1.9083003
external PRESSURE = -10.3578630 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)
-----------------------------------------------------------------------------------
6.50683 7.79096 0.68842 0.003024 0.009243 -0.055772
6.51249 9.75481 4.80956 -0.013134 0.014115 0.079468
0.75907 7.78617 2.08166 0.006855 0.015421 0.064666
0.75932 9.71424 3.45032 0.004808 0.005574 -0.049639
6.56184 13.69186 4.73419 0.003528 -0.082360 0.003511
0.78931 13.61671 3.33148 -0.071580 -0.086174 -0.030574
6.51227 11.62243 0.71692 0.009985 0.013853 -0.102732
6.47788 5.81736 4.78956 0.001511 0.021159 0.015982
0.76546 11.61641 2.07838 -0.030844 -0.022908 0.062415
0.72926 5.79850 3.40377 0.003539 0.023344 -0.008943
2.42612 16.59679 5.64171 0.259900 0.261760 0.041995
6.50903 7.79996 6.12933 0.004180 0.007730 -0.062015
6.50946 9.72951 10.16789 0.022127 0.021344 0.069154
0.76126 7.82435 7.51444 0.006037 0.027376 0.073217
0.76692 9.81111 8.81768 0.001678 0.012881 -0.115831
6.51324 13.61833 10.27507 0.118506 0.025851 -0.030447
0.79510 13.74464 8.94600 -0.003799 -0.294421 0.179057
6.52099 11.74743 6.10757 0.007548 -0.039169 -0.088155
6.47778 5.79835 10.21299 0.005168 0.018587 0.012204
0.76447 11.81517 7.49580 0.008663 -0.000274 0.120570
0.73201 5.82388 8.83459 0.003722 0.036287 -0.026177
2.67542 7.79147 0.68907 -0.001076 -0.002032 -0.061514
2.67471 9.76634 4.80490 0.016269 -0.017703 0.091555
4.59094 7.79303 2.08195 -0.000082 0.031323 0.066340
4.59716 9.71980 3.45658 -0.000563 0.020883 -0.060977
2.71983 13.62521 4.65716 -0.020482 0.142771 0.127334
4.65724 13.64886 3.34968 0.063011 -0.053965 -0.017754
2.69396 11.61292 0.74435 0.012431 -0.039086 -0.044131
2.64554 5.81392 4.78728 0.000256 0.035746 0.021583
4.61115 11.63673 2.10135 0.054398 -0.028207 0.018405
4.56223 5.80661 3.40466 -0.001490 0.015965 -0.006242
2.67370 7.80239 6.12485 -0.003005 0.017737 -0.076144
2.68292 9.73436 10.17642 -0.020134 -0.016789 0.071858
4.59046 7.80982 7.50827 -0.006455 0.005352 0.060916
4.59371 9.78337 8.81512 -0.004522 0.003404 -0.111144
2.67742 13.58532 10.31491 0.079569 -0.072386 0.055525
4.57528 13.64461 8.94664 0.066338 0.113408 -0.119494
2.67995 11.75938 6.11392 -0.018431 -0.185346 -0.048275
2.64768 5.79772 10.21454 -0.000721 0.019971 0.013048
4.60186 11.76318 7.48122 -0.006410 -0.043425 0.126307
4.56204 5.81593 8.83192 0.000582 0.024689 -0.019626
4.61811 16.68921 8.01159 -0.157704 -0.362436 -0.151452
2.73953 15.02200 5.61995 -0.309567 0.097610 -0.156663
0.85368 14.94591 2.29356 -0.047346 0.024359 -0.036089
2.56383 4.50950 5.85854 0.014978 0.015484 0.014814
0.64528 4.48594 2.34251 0.013837 0.007835 -0.013463
2.79302 14.92072 0.50146 0.007666 0.033126 0.079398
1.09044 15.26546 8.33010 0.104921 -0.219464 -0.039976
2.56211 4.48956 0.44329 0.012871 0.002241 0.014429
0.64795 4.53768 7.74196 0.013725 0.006269 -0.010548
6.57046 15.00495 5.77778 0.041522 -0.008789 0.009633
4.70249 14.97803 2.31257 -0.035019 -0.027763 -0.018112
6.39340 4.51454 5.86210 0.014324 -0.000603 0.013621
4.47963 4.49605 2.34150 0.012902 -0.002512 -0.015851
6.59838 14.94856 0.47764 -0.018891 0.016559 0.014602
4.55050 15.07245 8.05216 -0.001704 0.450973 -0.015442
6.39465 4.49028 0.44159 0.010790 -0.000389 0.015657
4.47871 4.52491 7.74543 0.015349 -0.001960 -0.013572
0.09313 15.02269 1.62833 0.026108 0.010667 0.041082
7.15299 4.43824 6.51680 -0.008804 0.000480 -0.008303
1.40323 4.40254 1.68831 -0.009352 0.002390 0.009753
2.02225 15.03419 1.14224 0.005024 0.023174 0.003323
0.40127 15.70055 7.80889 -0.331328 0.230276 -0.110072
7.15232 4.40564 1.09596 -0.008413 0.002075 -0.009585
1.40964 4.45060 7.09088 -0.009044 0.005034 0.011087
7.20728 15.72979 5.63208 -0.141019 0.043963 -0.078245
3.93594 15.03587 1.65162 0.017206 0.026097 0.011387
3.32289 4.42814 6.51299 -0.010036 0.008442 -0.010825
5.23735 4.41138 1.68733 -0.007789 0.001022 0.006915
5.84017 15.04415 1.13709 -0.017292 0.021386 0.015695
3.32006 4.40750 1.09751 -0.007252 0.000862 -0.007267
5.23923 4.44344 7.09215 -0.008573 0.000503 0.010682
3.30490 19.07578 7.11724 -0.024054 1.173942 0.066410
3.62590 17.41677 6.68432 -0.448634 -0.496287 0.522918
6.10209 17.21683 7.76749 -0.063393 -0.110643 0.035019
2.38930 17.21698 4.17098 0.222953 -0.071764 0.390614
4.13802 17.28664 9.39830 -0.209361 0.104046 -0.031981
0.96629 16.96266 6.21254 0.037079 -0.151639 -0.006544
3.29577 20.05976 7.22229 -0.045465 -1.108409 -0.062043
4.59460 17.73067 5.66352 0.787878 0.292314 -0.730531
-----------------------------------------------------------------------------------
total drift: 0.022975 0.023123 0.038049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5523887600 eV
energy without entropy= -445.5556502924 energy(sigma->0) = -445.55347594
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.154 1.782
6 0.707 0.933 0.151 1.791
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.945 0.061 1.729
10 0.706 0.916 0.147 1.770
11 0.628 0.939 0.471 2.038
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 0.926 0.148 1.783
17 0.706 0.924 0.158 1.788
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.696
21 0.706 0.915 0.147 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 0.934 0.062 1.718
26 0.710 0.915 0.146 1.771
27 0.708 0.930 0.151 1.789
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 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 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 0.940 0.152 1.801
37 0.707 0.910 0.150 1.768
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.625 0.938 0.474 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 2.930 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.937 0.011 4.197
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 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.964 0.005 4.205
57 1.247 2.931 0.009 4.187
58 1.247 2.931 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 0.131 0.006 0.000 0.137
74 0.999 2.034 0.021 3.054
75 1.474 3.750 0.006 5.230
76 1.476 3.743 0.006 5.225
77 1.476 3.748 0.006 5.229
78 1.474 3.753 0.005 5.232
79 1.472 3.733 0.007 5.212
80 1.493 3.648 0.011 5.151
--------------------------------------------------
tot 61.80 110.41 4.97 177.18
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 713.175
User time (sec): 711.511
System time (sec): 1.664
Elapsed time (sec): 713.220
Maximum memory used (kb): 1582768.
Average memory used (kb): N/A
Minor page faults: 165991
Major page faults: 0
Voluntary context switches: 7464