iterations/neb0_image02_iter42_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 17:39:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 9 2.35 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.68 7 2.36 37 2.36 17 2.36
17 0.101 0.542 0.822- 48 1.61 36 2.36 16 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.538 0.432- 43 1.66 27 2.35 6 2.35 38 2.37
27 0.607 0.538 0.308- 52 1.68 26 2.35 30 2.35 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.35 28 2.37 7 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.940- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 26 2.37 20 2.37
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.37 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.657 0.743- 77 1.60 75 1.60 56 1.62 74 1.68
43 0.358 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.597 0.749- 63 1.04 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.595 0.593 0.744- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.019 0.622 0.739- 48 1.04
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.724 0.641- 74 1.05
74 0.458 0.682 0.640- 73 1.05 11 1.68 42 1.68
75 0.800 0.674 0.721- 42 1.60
76 0.375 0.681 0.393- 11 1.60
77 0.562 0.681 0.877- 42 1.60
78 0.130 0.669 0.542- 11 1.62
79 0.441 0.792 0.654- 80 1.63
80 0.573 0.783 0.537- 79 1.63
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)
0.848295500 0.306932090 0.063180390
0.848619210 0.385158050 0.444987330
0.098128420 0.306878080 0.193053800
0.098368010 0.383198960 0.317741780
0.854651740 0.541101350 0.435941310
0.102982690 0.537431910 0.308068720
0.850448630 0.458742430 0.064403780
0.844734560 0.229128740 0.442089620
0.099626110 0.458530100 0.193253680
0.094681480 0.228397310 0.314089550
0.336018080 0.655993800 0.526410900
0.848561530 0.307552270 0.564444790
0.849097950 0.383498610 0.939184160
0.098695110 0.307920490 0.693573430
0.099396560 0.386117690 0.812065970
0.850680660 0.537441610 0.948626820
0.100895250 0.542101210 0.822127160
0.850153020 0.464083800 0.563119850
0.844804910 0.228349870 0.942665580
0.098865960 0.465017860 0.693346320
0.094897770 0.229157140 0.814955280
0.348102140 0.306918800 0.063209330
0.348356610 0.385316690 0.444986960
0.598158240 0.306840950 0.192883880
0.598664640 0.383107020 0.317696740
0.354963520 0.538437250 0.431712970
0.606541270 0.537610200 0.307673700
0.349576030 0.458260700 0.065991690
0.344781990 0.229022440 0.442014310
0.600774920 0.458655830 0.193127420
0.594764440 0.228457220 0.314056280
0.348510600 0.307561320 0.564171510
0.349093700 0.383484760 0.939544680
0.598470350 0.307781780 0.693523950
0.598928170 0.385698250 0.812107190
0.347659940 0.536581100 0.951253530
0.596826500 0.538557830 0.825498670
0.348779930 0.463702130 0.563781680
0.344824520 0.228324320 0.942754110
0.599479220 0.463794770 0.691892400
0.594814460 0.229133110 0.814876440
0.600145790 0.657304880 0.743241210
0.357504100 0.591976320 0.519677150
0.111411180 0.589739420 0.212503080
0.333933070 0.177755380 0.541267020
0.083663410 0.176713980 0.216025980
0.362006530 0.588679530 0.046345860
0.125377970 0.596719150 0.748884930
0.333775540 0.176726280 0.041016380
0.083948070 0.178234840 0.714757570
0.848410150 0.594561760 0.522335690
0.613673040 0.589665100 0.211607890
0.833772980 0.177945320 0.541528130
0.583857140 0.176782340 0.216010770
0.861283290 0.589597650 0.044398010
0.594623540 0.593213380 0.744191350
0.833886860 0.176773470 0.040972750
0.583836510 0.178143620 0.714904000
0.011843220 0.593071730 0.152072680
0.933032570 0.174706260 0.601723420
0.182635780 0.173303270 0.155815890
0.262314290 0.593373420 0.105931470
0.019382980 0.622200480 0.738652330
0.932806010 0.173389500 0.101254150
0.183295250 0.174851380 0.654661630
0.941769490 0.621238130 0.518914500
0.512884910 0.593307390 0.152214240
0.433112220 0.174482310 0.601505530
0.682777440 0.173385170 0.155770030
0.761906240 0.593761170 0.104914680
0.432706140 0.173341490 0.101270040
0.683152330 0.174829100 0.654771810
0.453887880 0.723513160 0.640655780
0.458226450 0.682158350 0.639789660
0.799560540 0.673994270 0.721465520
0.374537000 0.680597920 0.392956310
0.561632500 0.680676450 0.877168770
0.129927730 0.669030470 0.542088420
0.441439490 0.792087990 0.653523410
0.573428650 0.782622590 0.537375710
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)
0.84829550 0.30693209 0.06318039
0.84861921 0.38515805 0.44498733
0.09812842 0.30687808 0.19305380
0.09836801 0.38319896 0.31774178
0.85465174 0.54110135 0.43594131
0.10298269 0.53743191 0.30806872
0.85044863 0.45874243 0.06440378
0.84473456 0.22912874 0.44208962
0.09962611 0.45853010 0.19325368
0.09468148 0.22839731 0.31408955
0.33601808 0.65599380 0.52641090
0.84856153 0.30755227 0.56444479
0.84909795 0.38349861 0.93918416
0.09869511 0.30792049 0.69357343
0.09939656 0.38611769 0.81206597
0.85068066 0.53744161 0.94862682
0.10089525 0.54210121 0.82212716
0.85015302 0.46408380 0.56311985
0.84480491 0.22834987 0.94266558
0.09886596 0.46501786 0.69334632
0.09489777 0.22915714 0.81495528
0.34810214 0.30691880 0.06320933
0.34835661 0.38531669 0.44498696
0.59815824 0.30684095 0.19288388
0.59866464 0.38310702 0.31769674
0.35496352 0.53843725 0.43171297
0.60654127 0.53761020 0.30767370
0.34957603 0.45826070 0.06599169
0.34478199 0.22902244 0.44201431
0.60077492 0.45865583 0.19312742
0.59476444 0.22845722 0.31405628
0.34851060 0.30756132 0.56417151
0.34909370 0.38348476 0.93954468
0.59847035 0.30778178 0.69352395
0.59892817 0.38569825 0.81210719
0.34765994 0.53658110 0.95125353
0.59682650 0.53855783 0.82549867
0.34877993 0.46370213 0.56378168
0.34482452 0.22832432 0.94275411
0.59947922 0.46379477 0.69189240
0.59481446 0.22913311 0.81487644
0.60014579 0.65730488 0.74324121
0.35750410 0.59197632 0.51967715
0.11141118 0.58973942 0.21250308
0.33393307 0.17775538 0.54126702
0.08366341 0.17671398 0.21602598
0.36200653 0.58867953 0.04634586
0.12537797 0.59671915 0.74888493
0.33377554 0.17672628 0.04101638
0.08394807 0.17823484 0.71475757
0.84841015 0.59456176 0.52233569
0.61367304 0.58966510 0.21160789
0.83377298 0.17794532 0.54152813
0.58385714 0.17678234 0.21601077
0.86128329 0.58959765 0.04439801
0.59462354 0.59321338 0.74419135
0.83388686 0.17677347 0.04097275
0.58383651 0.17814362 0.71490400
0.01184322 0.59307173 0.15207268
0.93303257 0.17470626 0.60172342
0.18263578 0.17330327 0.15581589
0.26231429 0.59337342 0.10593147
0.01938298 0.62220048 0.73865233
0.93280601 0.17338950 0.10125415
0.18329525 0.17485138 0.65466163
0.94176949 0.62123813 0.51891450
0.51288491 0.59330739 0.15221424
0.43311222 0.17448231 0.60150553
0.68277744 0.17338517 0.15577003
0.76190624 0.59376117 0.10491468
0.43270614 0.17334149 0.10127004
0.68315233 0.17482910 0.65477181
0.45388788 0.72351316 0.64065578
0.45822645 0.68215835 0.63978966
0.79956054 0.67399427 0.72146552
0.37453700 0.68059792 0.39295631
0.56163250 0.68067645 0.87716877
0.12992773 0.66903047 0.54208842
0.44143949 0.79208799 0.65352341
0.57342865 0.78262259 0.53737571
position of ions in cartesian coordinates (Angst):
6.50057325 7.77342350 0.68470231
6.50305387 9.75458981 4.82244339
0.75196790 7.77205563 2.09217422
0.75380390 9.70497350 3.44345028
6.54928175 13.70404101 4.72440932
0.78916665 13.61110804 3.33862082
6.51707290 11.61820253 0.69796051
6.47328541 5.80296029 4.79104016
0.76344484 11.61282502 2.09434038
0.72555365 5.78443595 3.40387012
2.57494015 16.61383018 5.70485179
6.50261186 7.78913030 6.11703494
6.50672250 9.71256250 10.17818293
0.75631050 7.79845591 7.51643559
0.76168578 9.77889384 8.80057005
6.51885097 13.61135370 10.28051549
0.77317039 13.72936366 8.90960579
6.51480761 11.75347914 6.10267623
6.47382451 5.78323448 10.21591198
0.75761974 11.77713533 7.51397434
0.72721110 5.80367956 8.83188226
2.66754151 7.77308691 0.68501594
2.66949154 9.75860755 4.82243938
4.58374641 7.77111527 2.09033276
4.58762700 9.70264501 3.44296217
2.72012095 13.63656948 4.67858570
4.64798641 13.61562345 3.33433988
2.67883608 11.60600214 0.71516910
2.64209887 5.80026812 4.79022400
4.60379829 11.61600928 2.09297206
4.55773938 5.78595325 3.40350956
2.67067158 7.78935950 6.11407334
2.67513993 9.71221173 10.18208998
4.58613814 7.79494292 7.51589936
4.58964646 9.76827102 8.80101677
2.66415289 13.58956025 10.30898183
4.57354115 13.63962331 8.94614372
2.67273548 11.74381288 6.10984865
2.64242478 5.78258739 10.21687141
4.59386921 11.74615910 7.49821783
4.55812269 5.80307097 8.83102785
4.59897720 16.64703485 8.05469824
2.73958967 14.99251068 5.63187639
0.85375501 14.93585850 2.30295113
2.55896251 4.50186830 5.86585143
0.64112108 4.47549360 2.34112971
2.77409224 14.90901551 0.50226213
0.96078392 15.11262854 8.11586070
2.55775534 4.47580511 0.44450517
0.64330246 4.51401120 7.74601362
6.50145182 15.05799005 5.66068768
4.70263787 14.93397626 2.29324972
6.38928572 4.50667876 5.86868114
4.47415565 4.47722490 2.34096488
6.60009998 14.93226800 0.48115278
4.55665965 15.02384070 8.06499515
6.39015840 4.47700026 0.44403234
4.47399756 4.51170095 7.74760052
0.09075578 15.02025325 1.64805117
7.14992189 4.42464568 6.52103315
1.39955625 4.38911328 1.68861731
2.01014064 15.02789391 1.14800688
0.14853371 15.75797380 8.00496735
7.14818574 4.39129715 1.09731755
1.40460983 4.42832102 7.09473830
7.21687378 15.73360113 5.62361135
3.93028835 15.02622162 1.64958529
3.31898225 4.41897388 6.51867182
5.23219180 4.39118749 1.68812032
5.83856371 15.03771414 1.13698766
3.31587042 4.39008124 1.09748975
5.23506462 4.42775675 7.09593235
3.47818821 18.32383899 6.94295326
3.51143511 17.27647880 6.93356689
6.12711237 17.06971368 7.81870942
2.87011448 17.23695904 4.25856970
4.30384601 17.23894791 9.50610602
0.99564919 16.94399949 5.87475315
3.38279496 20.06057885 7.08240311
4.39424109 19.82085624 5.82368029
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2345
Maximum index for augmentation-charges 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) : 0.2097745E+04 (-0.1159981E+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 = 22073.98416620
-Hartree energ DENC = -36256.03943806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82646225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02664241
eigenvalues EBANDS = -530.14009895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.74508674 eV
energy without entropy = 2097.71844433 energy(sigma->0) = 2097.73620594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236660E+04 (-0.2149033E+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 = 22073.98416620
-Hartree energ DENC = -36256.03943806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82646225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00579427
eigenvalues EBANDS = -2766.77922183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.91488428 eV
energy without entropy = -138.92067855 energy(sigma->0) = -138.91681571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3227819E+03 (-0.3191756E+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 = 22073.98416620
-Hartree energ DENC = -36256.03943806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82646225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00820068
eigenvalues EBANDS = -3089.56355843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.69681448 eV
energy without entropy = -461.70501516 energy(sigma->0) = -461.69954804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1354819E+02 (-0.1326644E+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 = 22073.98416620
-Hartree energ DENC = -36256.03943806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82646225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01975151
eigenvalues EBANDS = -3103.08379819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24500642 eV
energy without entropy = -475.22525492 energy(sigma->0) = -475.23842259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5228812E+00 (-0.5225219E+00)
number of electron 325.9999696 magnetization
augmentation part 12.3447745 magnetization
Broyden mixing:
rms(total) = 0.43514E+01 rms(broyden)= 0.43484E+01
rms(prec ) = 0.45564E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36256.03943806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82646225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02312936
eigenvalues EBANDS = -3103.60330150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.76788758 eV
energy without entropy = -475.74475823 energy(sigma->0) = -475.76017780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1861478E+02 (-0.1981057E+02)
number of electron 325.9999712 magnetization
augmentation part 7.8683544 magnetization
Broyden mixing:
rms(total) = 0.41121E+01 rms(broyden)= 0.41102E+01
rms(prec ) = 0.45119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36642.45822618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14953122
PAW double counting = 19995.99617456 -19327.64273946
entropy T*S EENTRO = 0.01968075
eigenvalues EBANDS = -2719.08356501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.15310372 eV
energy without entropy = -457.17278447 energy(sigma->0) = -457.15966397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5232941E+01 (-0.4214897E+01)
number of electron 325.9999740 magnetization
augmentation part 9.6059404 magnetization
Broyden mixing:
rms(total) = 0.22020E+01 rms(broyden)= 0.21995E+01
rms(prec ) = 0.23427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
1.1664 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36681.41800203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54058046
PAW double counting = 23642.21170910 -22971.80604439
entropy T*S EENTRO = -0.02252512
eigenvalues EBANDS = -2675.29192123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.92016279 eV
energy without entropy = -451.89763767 energy(sigma->0) = -451.91265442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6765435E+01 (-0.9683137E+00)
number of electron 325.9999737 magnetization
augmentation part 9.2401475 magnetization
Broyden mixing:
rms(total) = 0.10479E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
1.5249 0.9351 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36726.85257097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41551643
PAW double counting = 29205.13324729 -28535.69146069
entropy T*S EENTRO = -0.05713010
eigenvalues EBANDS = -2626.96836983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15472745 eV
energy without entropy = -445.09759735 energy(sigma->0) = -445.13568408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4330978E+00 (-0.5058166E+00)
number of electron 325.9999715 magnetization
augmentation part 8.9751533 magnetization
Broyden mixing:
rms(total) = 0.86847E+00 rms(broyden)= 0.86359E+00
rms(prec ) = 0.89844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
1.5947 0.3857 0.8517 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36755.26970422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11483396
PAW double counting = 33034.18289217 -32365.10885079
entropy T*S EENTRO = 0.01866857
eigenvalues EBANDS = -2601.52550974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72162964 eV
energy without entropy = -444.74029820 energy(sigma->0) = -444.72785249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4999256E+00 (-0.2510750E+00)
number of electron 325.9999731 magnetization
augmentation part 9.2203593 magnetization
Broyden mixing:
rms(total) = 0.27824E+00 rms(broyden)= 0.27369E+00
rms(prec ) = 0.29607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
2.1913 1.0361 1.0361 0.3890 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36768.62416554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11679453
PAW double counting = 33881.55620642 -33212.30357377
entropy T*S EENTRO = -0.04199723
eigenvalues EBANDS = -2588.79100882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22170400 eV
energy without entropy = -444.17970677 energy(sigma->0) = -444.20770493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1501005E-01 (-0.4247086E-01)
number of electron 325.9999728 magnetization
augmentation part 9.0735136 magnetization
Broyden mixing:
rms(total) = 0.24446E+00 rms(broyden)= 0.24319E+00
rms(prec ) = 0.25797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.3800 1.5934 0.9427 0.3911 0.6335 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36783.84989557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00962887
PAW double counting = 35243.50797361 -34574.19852256
entropy T*S EENTRO = -0.02602577
eigenvalues EBANDS = -2575.54591304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23671405 eV
energy without entropy = -444.21068828 energy(sigma->0) = -444.22803879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5398337E-01 (-0.8550306E-01)
number of electron 325.9999732 magnetization
augmentation part 9.3628536 magnetization
Broyden mixing:
rms(total) = 0.51917E+00 rms(broyden)= 0.51470E+00
rms(prec ) = 0.57299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.3711 1.5597 0.8994 0.8994 0.6146 0.3851 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36788.64649148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24149433
PAW double counting = 35276.39919766 -34606.89437101
entropy T*S EENTRO = -0.07074500
eigenvalues EBANDS = -2571.18582233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29069742 eV
energy without entropy = -444.21995242 energy(sigma->0) = -444.26711576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1192817E+00 (-0.2963704E-01)
number of electron 325.9999728 magnetization
augmentation part 9.1149670 magnetization
Broyden mixing:
rms(total) = 0.82569E-01 rms(broyden)= 0.67809E-01
rms(prec ) = 0.72218E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.1801 2.1801 0.9271 0.9271 0.6699 0.6699 0.3856 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36786.87069882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37681406
PAW double counting = 35298.56885781 -34629.09515868
entropy T*S EENTRO = -0.02330560
eigenvalues EBANDS = -2572.99396489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17141571 eV
energy without entropy = -444.14811011 energy(sigma->0) = -444.16364718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4379390E-01 (-0.1438676E-02)
number of electron 325.9999728 magnetization
augmentation part 9.1356962 magnetization
Broyden mixing:
rms(total) = 0.26202E-01 rms(broyden)= 0.25546E-01
rms(prec ) = 0.28395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1165
2.4448 2.4448 0.9969 0.9969 1.0673 0.7789 0.6679 0.3859 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36786.42710399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31207168
PAW double counting = 35160.64917900 -34491.11535032
entropy T*S EENTRO = -0.01883588
eigenvalues EBANDS = -2573.48121051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21520961 eV
energy without entropy = -444.19637374 energy(sigma->0) = -444.20893099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5946684E-02 (-0.9953983E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1594517 magnetization
Broyden mixing:
rms(total) = 0.38739E-01 rms(broyden)= 0.38657E-01
rms(prec ) = 0.43036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
2.5061 2.5061 1.6158 0.9419 0.9419 0.8279 0.8160 0.6654 0.3858 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36787.29354527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34809877
PAW double counting = 35055.63385601 -34386.06294941
entropy T*S EENTRO = -0.01926622
eigenvalues EBANDS = -2572.69339060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22115630 eV
energy without entropy = -444.20189008 energy(sigma->0) = -444.21473422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1171909E-02 (-0.1608099E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1467954 magnetization
Broyden mixing:
rms(total) = 0.13463E-01 rms(broyden)= 0.13313E-01
rms(prec ) = 0.15740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.9349 2.4818 1.6850 1.0302 1.0302 0.9692 0.8380 0.8380 0.6505 0.3858
0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36788.09906181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39952912
PAW double counting = 35058.55782903 -34389.00275885
entropy T*S EENTRO = -0.01843641
eigenvalues EBANDS = -2571.92546970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22232821 eV
energy without entropy = -444.20389179 energy(sigma->0) = -444.21618273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2475559E-02 (-0.1049378E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1361717 magnetization
Broyden mixing:
rms(total) = 0.14989E-01 rms(broyden)= 0.14718E-01
rms(prec ) = 0.16432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
3.0521 2.4970 1.8554 1.0796 1.0796 0.9353 0.9353 0.8295 0.8295 0.6560
0.3858 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36788.39329628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41850155
PAW double counting = 35050.48358366 -34380.92756707
entropy T*S EENTRO = -0.01977672
eigenvalues EBANDS = -2571.65228932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22480376 eV
energy without entropy = -444.20502704 energy(sigma->0) = -444.21821152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1447642E-02 (-0.3215761E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1389089 magnetization
Broyden mixing:
rms(total) = 0.90882E-02 rms(broyden)= 0.90868E-02
rms(prec ) = 0.10165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
3.1060 2.4399 2.4399 1.2103 1.2103 1.0415 1.0415 0.8310 0.8310 0.8510
0.6553 0.3858 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36788.73032976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42208115
PAW double counting = 35047.34571520 -34377.79139392
entropy T*S EENTRO = -0.01935613
eigenvalues EBANDS = -2571.31900836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22625141 eV
energy without entropy = -444.20689528 energy(sigma->0) = -444.21979936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1914319E-02 (-0.3126088E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1409901 magnetization
Broyden mixing:
rms(total) = 0.33662E-02 rms(broyden)= 0.33323E-02
rms(prec ) = 0.40295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
3.3994 2.4375 2.4375 1.3541 1.1511 1.1511 0.9917 0.9917 0.8951 0.8082
0.8082 0.6546 0.3858 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.22772114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43375127
PAW double counting = 35057.11051917 -34387.55883347
entropy T*S EENTRO = -0.01895686
eigenvalues EBANDS = -2570.83296511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22816573 eV
energy without entropy = -444.20920887 energy(sigma->0) = -444.22184677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1121160E-02 (-0.1439638E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1426105 magnetization
Broyden mixing:
rms(total) = 0.19859E-02 rms(broyden)= 0.19616E-02
rms(prec ) = 0.24821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
3.1605 2.8019 2.6423 1.2463 1.2463 1.4542 1.1860 1.0096 1.0096 0.8339
0.8339 0.8515 0.6556 0.3858 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.30879932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42758595
PAW double counting = 35053.06710231 -34383.51219617
entropy T*S EENTRO = -0.01883104
eigenvalues EBANDS = -2570.75018902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22928689 eV
energy without entropy = -444.21045584 energy(sigma->0) = -444.22300987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7877036E-03 (-0.1311171E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1425899 magnetization
Broyden mixing:
rms(total) = 0.16770E-02 rms(broyden)= 0.16732E-02
rms(prec ) = 0.19143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
4.6816 2.6661 2.6661 1.5827 1.1791 1.1791 1.0644 1.0644 1.1205 1.1205
0.8312 0.8312 0.8462 0.6555 0.3858 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.44532880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42622789
PAW double counting = 35058.40694561 -34388.85301376
entropy T*S EENTRO = -0.01894058
eigenvalues EBANDS = -2570.61200535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23007459 eV
energy without entropy = -444.21113401 energy(sigma->0) = -444.22376106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3960157E-03 (-0.4597088E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1429042 magnetization
Broyden mixing:
rms(total) = 0.12334E-02 rms(broyden)= 0.12293E-02
rms(prec ) = 0.13759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
5.6214 3.0840 2.5799 2.0564 1.1287 1.1287 1.3269 1.3269 1.0356 1.0356
0.8910 0.8910 0.8381 0.8381 0.6553 0.3858 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.64933831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43060874
PAW double counting = 35060.21094277 -34390.65721598
entropy T*S EENTRO = -0.01886286
eigenvalues EBANDS = -2570.41264538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23047061 eV
energy without entropy = -444.21160774 energy(sigma->0) = -444.22418298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1816227E-03 (-0.5261961E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1428436 magnetization
Broyden mixing:
rms(total) = 0.19093E-02 rms(broyden)= 0.19065E-02
rms(prec ) = 0.20924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
6.2333 2.9946 2.4983 2.0574 1.0741 1.0741 1.2247 1.2247 0.2656 0.3858
1.0096 1.0096 0.9594 0.9594 0.6557 0.8090 0.8090 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.73495830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43051125
PAW double counting = 35060.79183281 -34391.23782612
entropy T*S EENTRO = -0.01880907
eigenvalues EBANDS = -2570.32744322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23065223 eV
energy without entropy = -444.21184316 energy(sigma->0) = -444.22438254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7720872E-05 (-0.5777298E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1428436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22073.98416620
-Hartree energ DENC = -36789.72108034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42946229
PAW double counting = 35059.73353256 -34390.17925159
entropy T*S EENTRO = -0.01881100
eigenvalues EBANDS = -2570.34055227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23065995 eV
energy without entropy = -444.21184895 energy(sigma->0) = -444.22438961
--------------------------------------------------------------------------------------------------------
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 -89.5783 2 -89.6170 3 -89.5775 4 -89.5869 5 -89.7237
6 -89.7279 7 -89.4447 8 -89.9199 9 -89.4442 10 -89.9146
11 -90.5626 12 -89.5448 13 -89.5897 14 -89.5506 15 -89.6325
16 -89.7072 17 -89.6847 18 -89.5606 19 -89.9110 20 -89.5596
21 -89.9200 22 -89.5741 23 -89.6226 24 -89.5758 25 -89.5909
26 -89.8451 27 -89.7012 28 -89.4207 29 -89.9215 30 -89.4436
31 -89.9108 32 -89.5472 33 -89.5909 34 -89.5490 35 -89.6291
36 -89.6396 37 -89.8231 38 -89.5804 39 -89.9091 40 -89.5873
41 -89.9183 42 -90.4967 43 -76.5552 44 -76.6020 45 -76.7186
46 -76.7255 47 -76.5375 48 -76.5556 49 -76.7233 50 -76.7211
51 -76.3636 52 -76.5510 53 -76.7161 54 -76.7219 55 -76.5719
56 -76.6073 57 -76.7236 58 -76.7166 59 -39.8278 60 -40.0266
61 -40.0610 62 -39.7876 63 -39.8656 64 -40.0575 65 -40.0273
66 -40.1771 67 -39.7467 68 -40.0304 69 -40.0596 70 -39.7546
71 -40.0589 72 -40.0250 73 -38.5617 74 -68.4340 75 -80.9442
76 -80.5094 77 -80.5689 78 -81.0529 79 -79.9339 80 -79.6907
E-fermi : -0.5374 XC(G=0): -5.5553 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3093 2.00000
2 -25.2733 2.00000
3 -24.6106 2.00000
4 -24.5596 2.00000
5 -24.1088 2.00000
6 -21.4599 2.00000
7 -21.4171 2.00000
8 -21.3832 2.00000
9 -20.9309 2.00000
10 -20.9296 2.00000
11 -20.9241 2.00000
12 -20.9221 2.00000
13 -20.9129 2.00000
14 -20.8130 2.00000
15 -20.7904 2.00000
16 -20.7762 2.00000
17 -20.7080 2.00000
18 -20.6376 2.00000
19 -20.5917 2.00000
20 -20.4900 2.00000
21 -20.4279 2.00000
22 -20.2465 2.00000
23 -16.4957 2.00000
24 -12.0934 2.00000
25 -11.4337 2.00000
26 -11.1040 2.00000
27 -11.0226 2.00000
28 -10.7365 2.00000
29 -10.7134 2.00000
30 -10.4788 2.00000
31 -10.4139 2.00000
32 -10.2290 2.00000
33 -10.1711 2.00000
34 -10.0821 2.00000
35 -10.0615 2.00000
36 -9.9723 2.00000
37 -9.9703 2.00000
38 -9.8371 2.00000
39 -9.8153 2.00000
40 -9.7868 2.00000
41 -9.5051 2.00000
42 -9.4650 2.00000
43 -9.3882 2.00000
44 -9.3803 2.00000
45 -9.2452 2.00000
46 -9.1491 2.00000
47 -9.0855 2.00000
48 -8.9017 2.00000
49 -8.8231 2.00000
50 -8.7021 2.00000
51 -8.6229 2.00000
52 -8.4907 2.00000
53 -8.4377 2.00000
54 -8.2470 2.00000
55 -8.1457 2.00000
56 -8.0551 2.00000
57 -7.9306 2.00000
58 -7.7614 2.00000
59 -7.5899 2.00000
60 -7.5441 2.00000
61 -7.4568 2.00000
62 -7.4419 2.00000
63 -7.3675 2.00000
64 -7.3436 2.00000
65 -7.1256 2.00000
66 -7.0502 2.00000
67 -6.9751 2.00000
68 -6.9021 2.00000
69 -6.8801 2.00000
70 -6.7796 2.00000
71 -6.7186 2.00000
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198 3.5946 -0.00000
199 3.6149 -0.00000
200 3.6316 -0.00000
201 4.0143 -0.00000
202 4.0258 -0.00000
203 4.0506 -0.00000
204 4.0580 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.162 26.738 0.001 0.001 0.000 0.003 0.002 0.000
26.738 37.315 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001
0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000
0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000
0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930
total augmentation occupancy for first ion, spin component: 1
5.537 -2.066 -0.004 0.021 -0.002 0.004 -0.005 0.001
-2.066 0.884 -0.015 -0.028 0.002 0.001 0.006 -0.001
-0.004 -0.015 2.983 0.005 0.008 -0.667 0.003 -0.003
0.021 -0.028 0.005 2.896 0.006 0.003 -0.649 -0.002
-0.002 0.002 0.008 0.006 2.873 -0.003 -0.002 -0.637
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0.001 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150
------------------------ 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 28016.75257-33462.94436 27520.11035 98.21406 -95.59776 -135.08488
Hartree 32454.87685-27197.25015 31531.38208 80.60758 -96.37827 -84.87397
E(xc) -1327.95903 -1329.66100 -1327.40889 0.09433 0.04794 -0.21496
Local -64723.47002 56382.45224-63277.84286 -190.30969 196.82271 197.06355
n-local 896.95213 909.77910 910.01911 -2.65539 0.94646 0.60679
augment -25.84596 -17.67129 -26.36405 1.36674 -1.00826 5.02278
Kinetic 4559.73734 4555.03296 4507.33848 13.86338 -6.38380 15.81686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3994733 -15.7058523 -18.2091207 1.1809966 -1.5509885 -1.6638447
in kB -3.3513304 -11.9640460 -13.8709287 0.8996327 -1.1814766 -1.2674457
external PRESSURE = -9.7287684 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)
-----------------------------------------------------------------------------------
6.50057 7.77342 0.68470 -0.002862 0.013092 0.011751
6.50305 9.75459 4.82244 -0.012598 0.026493 -0.034206
0.75197 7.77206 2.09217 0.008582 0.012257 -0.002355
0.75380 9.70497 3.44345 -0.006351 -0.003633 0.046445
6.54928 13.70404 4.72441 0.006730 -0.288577 -0.174513
0.78917 13.61111 3.33862 -0.019646 -0.078401 0.045299
6.51707 11.61820 0.69796 0.002211 -0.065187 0.050608
6.47329 5.80296 4.79104 0.004139 0.009226 -0.019133
0.76344 11.61283 2.09434 -0.028384 -0.039475 -0.049051
0.72555 5.78444 3.40387 0.001591 0.011244 0.026953
2.57494 16.61383 5.70485 -0.023242 -0.107199 -0.347675
6.50261 7.78913 6.11703 0.004349 0.000172 0.022359
6.50672 9.71256 10.17818 0.018084 0.027809 -0.035583
0.75631 7.79846 7.51644 0.002170 0.004986 -0.011768
0.76169 9.77889 8.80057 -0.013821 -0.025941 0.028284
6.51885 13.61135 10.28052 0.017991 -0.056202 -0.093872
0.77317 13.72936 8.90961 -0.115297 -1.557681 0.916920
6.51481 11.75348 6.10268 0.003096 -0.019562 -0.048908
6.47382 5.78323 10.21591 0.002877 0.011228 -0.025023
0.75762 11.77714 7.51397 -0.010053 0.001465 0.035772
0.72721 5.80368 8.83188 0.001756 0.019701 0.013057
2.66754 7.77309 0.68502 0.000816 -0.006577 0.011006
2.66949 9.75861 4.82244 0.016189 -0.051890 -0.066452
4.58375 7.77112 2.09033 -0.000234 0.020539 -0.001190
4.58763 9.70265 3.44296 0.005038 0.031708 0.031652
2.72012 13.63657 4.67859 -0.014538 0.111106 0.074406
4.64799 13.61562 3.33434 -0.001379 -0.021396 0.074522
2.67884 11.60600 0.71517 0.017416 -0.053009 0.077775
2.64210 5.80027 4.79022 0.002470 0.013897 -0.017088
4.60380 11.61601 2.09297 0.032982 -0.046383 -0.072311
4.55774 5.78595 3.40351 -0.005072 0.010027 0.026514
2.67067 7.78936 6.11407 -0.000765 -0.011967 0.021279
2.67514 9.71221 10.18209 -0.007331 0.005581 -0.036691
4.58614 7.79494 7.51590 -0.004995 -0.018926 -0.026982
4.58965 9.76827 8.80102 0.011468 -0.037269 0.049765
2.66415 13.58956 10.30898 0.008923 -0.105543 -0.121162
4.57354 13.63962 8.94614 0.062411 -0.291664 0.153482
2.67274 11.74381 6.10985 -0.008699 -0.074780 -0.022285
2.64242 5.78259 10.21687 0.000515 0.011222 -0.024617
4.59387 11.74616 7.49822 0.011778 0.022985 0.060937
4.55812 5.80307 8.83103 -0.005030 0.005861 0.022611
4.59898 16.64703 8.05470 -0.249884 0.034458 0.071155
2.73959 14.99251 5.63188 -0.041972 0.198061 0.006032
0.85376 14.93586 2.30295 0.011932 0.035467 -0.029872
2.55896 4.50187 5.86585 0.003845 0.001284 0.011604
0.64112 4.47549 2.34113 0.003062 -0.003921 -0.009744
2.77409 14.90902 0.50226 0.035135 0.094014 0.064435
0.96078 15.11263 8.11586 -1.950192 2.964625 -1.032975
2.55776 4.47581 0.44451 0.003369 -0.007580 0.012362
0.64330 4.51401 7.74601 0.005803 -0.004073 -0.010640
6.50145 15.05799 5.66069 0.139955 0.394139 0.174644
4.70264 14.93398 2.29325 0.032341 0.025082 -0.012460
6.38929 4.50668 5.86868 0.003083 -0.007308 0.010237
4.47416 4.47722 2.34096 0.001168 -0.013429 -0.012073
6.60010 14.93227 0.48115 0.048050 0.081236 0.029612
4.55666 15.02384 8.06500 -0.040769 0.286815 -0.151142
6.39016 4.47700 0.44403 0.000407 -0.007436 0.011708
4.47400 4.51170 7.74760 0.004585 -0.007547 -0.010930
0.09076 15.02025 1.64805 -0.026201 0.031773 -0.017850
7.14992 4.42465 6.52103 0.001061 -0.001703 0.000439
1.39956 4.38911 1.68862 0.001675 -0.002710 -0.000914
2.01014 15.02789 1.14801 -0.041027 0.026750 0.044265
0.14853 15.75797 8.00497 1.884514 -1.394862 0.192159
7.14819 4.39130 1.09732 0.000435 -0.002953 0.000839
1.40461 4.42832 7.09474 -0.001982 -0.000772 0.003110
7.21687 15.73360 5.62361 -0.165939 -0.109690 -0.023260
3.93029 15.02622 1.64959 -0.023263 0.019436 -0.015978
3.31898 4.41897 6.51867 -0.001148 0.001724 -0.000841
5.23219 4.39119 1.68812 0.003223 -0.003992 -0.003055
5.83856 15.03771 1.13699 -0.035765 0.001888 0.009738
3.31587 4.39008 1.09749 0.002334 -0.002646 0.001914
5.23506 4.42776 7.09593 0.000672 -0.001928 -0.000325
3.47819 18.32384 6.94295 -0.012637 -0.156813 0.065048
3.51144 17.27648 6.93357 -0.017398 0.236210 -0.117577
6.12711 17.06971 7.81871 0.379966 -0.013242 -0.138436
2.87011 17.23696 4.25857 0.097185 -0.097169 0.170310
4.30385 17.23895 9.50611 -0.072419 -0.071189 0.145897
0.99565 16.94400 5.87475 -0.002590 -0.106363 0.062781
3.38279 20.06058 7.08240 -0.045789 0.043299 0.052021
4.39424 19.82086 5.82368 0.101891 0.131723 -0.122773
-----------------------------------------------------------------------------------
total drift: 0.020712 -0.007602 -0.013594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2306599492 eV
energy without entropy= -444.2118489455 energy(sigma->0) = -444.22438961
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.923 0.060 1.707
3 0.724 0.925 0.057 1.706
4 0.723 0.930 0.062 1.715
5 0.704 0.930 0.168 1.802
6 0.709 0.932 0.152 1.793
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.951 0.479 2.057
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.710 0.929 0.152 1.791
17 0.707 0.948 0.187 1.842
18 0.725 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.928 0.061 1.713
26 0.705 0.920 0.164 1.789
27 0.709 0.930 0.153 1.792
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.936 0.154 1.801
37 0.705 0.925 0.171 1.801
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.772
40 0.724 0.922 0.056 1.703
41 0.706 0.916 0.148 1.770
42 0.629 0.965 0.495 2.089
43 1.236 2.972 0.005 4.213
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.248 2.926 0.009 4.184
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.235 2.983 0.005 4.224
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.130 0.004 0.000 0.134
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.004 0.000 0.148
74 0.960 2.266 0.008 3.234
75 1.472 3.757 0.005 5.234
76 1.474 3.748 0.006 5.228
77 1.474 3.752 0.006 5.232
78 1.471 3.755 0.005 5.231
79 1.503 3.558 0.004 5.065
80 1.505 3.548 0.004 5.056
--------------------------------------------------
tot 61.81 110.45 5.05 177.31
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 706.340
User time (sec): 704.828
System time (sec): 1.512
Elapsed time (sec): 706.408
Maximum memory used (kb): 1581688.
Average memory used (kb): N/A
Minor page faults: 149907
Major page faults: 0
Voluntary context switches: 7430