iterations/neb0_image05_iter39_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 16:58:53
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 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 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 0.383 0.318- 2 2.35 9 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.35 30 2.35 9 2.35 16 2.38
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.35 28 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 0.327 0.656 0.520- 76 1.60 43 1.61 78 1.62 74 1.75
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.308 0.693- 12 2.36 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.38
17 0.101 0.541 0.825- 48 1.70 36 2.33 16 2.35 20 2.40
18 0.850 0.464 0.563- 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 2.38
20 0.099 0.466 0.692- 18 2.36 38 2.37 17 2.40 15 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.37 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 23 2.35 30 2.35 24 2.36
26 0.354 0.538 0.431- 43 1.68 27 2.34 6 2.35 38 2.37
27 0.607 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.35 9 2.35 36 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 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 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
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 2.37 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 0.348 0.537 0.951- 47 1.69 17 2.33 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.564- 40 2.36 20 2.37 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.659 0.737- 77 1.60 75 1.60 56 1.61 74 1.79
43 0.355 0.593 0.520- 11 1.61 26 1.68
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.759- 63 0.98 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.61 37 1.68
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 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.039 0.622 0.728- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.943 0.621 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 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 0.683 0.175 0.655- 58 1.01
73 0.429 0.752 0.657- 79 1.00
74 0.483 0.687 0.613- 80 1.41 11 1.75 42 1.79
75 0.806 0.678 0.719- 42 1.60
76 0.343 0.679 0.383- 11 1.60
77 0.547 0.682 0.867- 42 1.60
78 0.130 0.670 0.563- 11 1.62
79 0.418 0.791 0.679- 73 1.00
80 0.589 0.717 0.533- 74 1.41
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)
0.848596570 0.307336000 0.063548180
0.849235310 0.385145580 0.443860720
0.098570680 0.307170710 0.192299340
0.098668280 0.383352340 0.318310270
0.855550600 0.540763790 0.436131190
0.103219130 0.537453750 0.307871880
0.848971000 0.458715310 0.065792220
0.845126370 0.229499900 0.441939400
0.099567310 0.458515650 0.191550780
0.094960710 0.228736200 0.314132830
0.327191680 0.655953440 0.519810690
0.849022520 0.307817400 0.565257140
0.849204710 0.383843020 0.938394040
0.098878300 0.308418350 0.693346110
0.099660560 0.386684690 0.813542040
0.849405930 0.537685720 0.947501510
0.101400410 0.541422410 0.824784480
0.850445620 0.463945870 0.563125600
0.845100810 0.228712310 0.942452740
0.099025830 0.465772030 0.692154190
0.095210820 0.229613190 0.815170880
0.348730020 0.307344240 0.063603560
0.349042790 0.385169440 0.443302540
0.598667490 0.307381480 0.192358940
0.599622710 0.383416170 0.318744640
0.354476340 0.538355000 0.431438460
0.606590580 0.538614210 0.309463820
0.351057450 0.458493280 0.067665310
0.345028150 0.229309630 0.441744650
0.600795310 0.459168480 0.193870540
0.595116820 0.228980360 0.314193870
0.348550530 0.307703260 0.565031800
0.349823380 0.384015100 0.939005430
0.598740250 0.308112050 0.692808900
0.599350220 0.386092600 0.813128290
0.347845290 0.536606750 0.950701670
0.595887670 0.539764590 0.824164960
0.349491670 0.463810420 0.564217660
0.345155000 0.228699840 0.942586170
0.600352220 0.464559860 0.690976680
0.595055620 0.229438280 0.815053100
0.607478130 0.659377080 0.736720230
0.355070270 0.592993420 0.519822060
0.111642010 0.590085360 0.211910210
0.334136870 0.177865000 0.540913280
0.083834190 0.176924960 0.216027980
0.363422460 0.589097530 0.046255020
0.138363340 0.601482910 0.759405070
0.333962530 0.177013790 0.041012830
0.084175130 0.178734690 0.714477920
0.852783230 0.593828470 0.529133480
0.613635200 0.590747050 0.212372350
0.833958630 0.178126270 0.541265550
0.584160110 0.177198140 0.215996540
0.861581960 0.590000680 0.044210300
0.590507780 0.595995330 0.742087020
0.834072880 0.177051160 0.040921350
0.584017780 0.178438030 0.714698400
0.012282760 0.593254140 0.150907740
0.933236830 0.175010290 0.601524170
0.182877180 0.173593320 0.155799410
0.263047080 0.593440270 0.105580620
0.039011920 0.621524720 0.727644890
0.933057830 0.173706930 0.101207070
0.183639020 0.175355290 0.654441470
0.942837800 0.620910160 0.520458520
0.513391090 0.593549930 0.151767610
0.433308340 0.174662750 0.601202570
0.683123290 0.173827330 0.155713510
0.762216090 0.593800620 0.105015790
0.432993420 0.173727500 0.101262160
0.683411860 0.175198930 0.654551340
0.429436720 0.752299670 0.657397560
0.482564420 0.687165970 0.613444120
0.805843930 0.678113120 0.718956750
0.342575060 0.678700330 0.382898800
0.547023500 0.682339580 0.867395890
0.130195180 0.670224750 0.562798900
0.417697480 0.790578030 0.679376490
0.589076700 0.716898090 0.532639120
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)
0.84859657 0.30733600 0.06354818
0.84923531 0.38514558 0.44386072
0.09857068 0.30717071 0.19229934
0.09866828 0.38335234 0.31831027
0.85555060 0.54076379 0.43613119
0.10321913 0.53745375 0.30787188
0.84897100 0.45871531 0.06579222
0.84512637 0.22949990 0.44193940
0.09956731 0.45851565 0.19155078
0.09496071 0.22873620 0.31413283
0.32719168 0.65595344 0.51981069
0.84902252 0.30781740 0.56525714
0.84920471 0.38384302 0.93839404
0.09887830 0.30841835 0.69334611
0.09966056 0.38668469 0.81354204
0.84940593 0.53768572 0.94750151
0.10140041 0.54142241 0.82478448
0.85044562 0.46394587 0.56312560
0.84510081 0.22871231 0.94245274
0.09902583 0.46577203 0.69215419
0.09521082 0.22961319 0.81517088
0.34873002 0.30734424 0.06360356
0.34904279 0.38516944 0.44330254
0.59866749 0.30738148 0.19235894
0.59962271 0.38341617 0.31874464
0.35447634 0.53835500 0.43143846
0.60659058 0.53861421 0.30946382
0.35105745 0.45849328 0.06766531
0.34502815 0.22930963 0.44174465
0.60079531 0.45916848 0.19387054
0.59511682 0.22898036 0.31419387
0.34855053 0.30770326 0.56503180
0.34982338 0.38401510 0.93900543
0.59874025 0.30811205 0.69280890
0.59935022 0.38609260 0.81312829
0.34784529 0.53660675 0.95070167
0.59588767 0.53976459 0.82416496
0.34949167 0.46381042 0.56421766
0.34515500 0.22869984 0.94258617
0.60035222 0.46455986 0.69097668
0.59505562 0.22943828 0.81505310
0.60747813 0.65937708 0.73672023
0.35507027 0.59299342 0.51982206
0.11164201 0.59008536 0.21191021
0.33413687 0.17786500 0.54091328
0.08383419 0.17692496 0.21602798
0.36342246 0.58909753 0.04625502
0.13836334 0.60148291 0.75940507
0.33396253 0.17701379 0.04101283
0.08417513 0.17873469 0.71447792
0.85278323 0.59382847 0.52913348
0.61363520 0.59074705 0.21237235
0.83395863 0.17812627 0.54126555
0.58416011 0.17719814 0.21599654
0.86158196 0.59000068 0.04421030
0.59050778 0.59599533 0.74208702
0.83407288 0.17705116 0.04092135
0.58401778 0.17843803 0.71469840
0.01228276 0.59325414 0.15090774
0.93323683 0.17501029 0.60152417
0.18287718 0.17359332 0.15579941
0.26304708 0.59344027 0.10558062
0.03901192 0.62152472 0.72764489
0.93305783 0.17370693 0.10120707
0.18363902 0.17535529 0.65444147
0.94283780 0.62091016 0.52045852
0.51339109 0.59354993 0.15176761
0.43330834 0.17466275 0.60120257
0.68312329 0.17382733 0.15571351
0.76221609 0.59380062 0.10501579
0.43299342 0.17372750 0.10126216
0.68341186 0.17519893 0.65455134
0.42943672 0.75229967 0.65739756
0.48256442 0.68716597 0.61344412
0.80584393 0.67811312 0.71895675
0.34257506 0.67870033 0.38289880
0.54702350 0.68233958 0.86739589
0.13019518 0.67022475 0.56279890
0.41769748 0.79057803 0.67937649
0.58907670 0.71689809 0.53263912
position of ions in cartesian coordinates (Angst):
6.50288038 7.78365300 0.68868815
6.50777510 9.75427399 4.81023403
0.75535698 7.77946684 2.08399795
0.75610490 9.70885803 3.44961116
6.55616980 13.69549190 4.72646710
0.79097852 13.61166116 3.33648761
6.50574967 11.61751568 0.71300739
6.47628789 5.81236037 4.78941218
0.76299425 11.61245906 2.07588561
0.72769342 5.79301875 3.40433915
2.50730256 16.61280801 5.63332360
6.50614447 7.79584504 6.12583859
6.50754061 9.72128509 10.16962019
0.75771430 7.81106482 7.51397206
0.76370884 9.79325380 8.81656661
6.50908258 13.61753608 10.26832021
0.77704148 13.71217224 8.93840385
6.51704983 11.74998589 6.10273854
6.47609202 5.79241371 10.21360538
0.75884484 11.79623559 7.50105492
0.72961003 5.81522957 8.83421877
2.67235302 7.78386169 0.68928832
2.67474980 9.75487827 4.80418488
4.58764884 7.78480484 2.08464385
4.59496879 9.71047460 3.45431854
2.71638764 13.63448640 4.67561077
4.64836427 13.64105121 3.35373988
2.69018835 11.61189251 0.73330656
2.64398522 5.80754155 4.78730163
4.60395454 11.62899276 2.10102545
4.56043970 5.79920239 3.40500066
2.67097757 7.79295430 6.12339652
2.68073154 9.72564323 10.17624599
4.58820641 7.80330740 7.50815018
4.59288067 9.77825841 8.81208269
2.66557324 13.59020987 10.30300118
4.56634680 13.67018596 8.93168995
2.67818962 11.74655546 6.11457348
2.64495728 5.79209789 10.21505140
4.60055910 11.76553593 7.48829394
4.55997072 5.81079977 8.83294236
4.65516566 16.69951580 7.98402868
2.72093899 15.01826995 5.63344682
0.85552389 14.94461984 2.29652604
2.56052425 4.50464456 5.86201785
0.64242978 4.48083692 2.34115139
2.78494265 14.91960186 0.50127768
1.06029211 15.23327648 8.22987019
2.55918826 4.48308665 0.44446670
0.64504244 4.52667051 7.74298298
6.53496317 15.03941860 5.73435710
4.70234790 14.96137794 2.30153437
6.39070838 4.51126154 5.86583549
4.47647734 4.48775553 2.34081066
6.60238872 14.94247522 0.47911852
4.52512017 15.09429693 8.04218998
6.39158389 4.48403309 0.44347531
4.47538665 4.51915724 7.74537238
0.09412402 15.02487300 1.63542641
7.15148715 4.43234561 6.51887383
1.40140612 4.39645914 1.68843871
2.01575608 15.02958697 1.14420463
0.29895224 15.74085936 7.88567686
7.15011546 4.39933645 1.09680733
1.40724417 4.44108315 7.09235237
7.22506035 15.72529489 5.64034430
3.93416726 15.03236424 1.64474505
3.32048514 4.42354374 6.51538856
5.23484208 4.40238573 1.68750779
5.84093812 15.03871326 1.13808342
3.31807188 4.39985741 1.09740436
5.23705342 4.43712314 7.09354305
3.29081653 19.05289190 7.12438828
3.69793941 17.40330279 6.64805342
6.17526262 17.17402850 7.79152123
2.62518694 17.18890030 4.14957385
4.19189578 17.28106867 9.40019478
0.99769868 16.97424606 6.09919801
3.20085756 20.02233730 7.36257966
4.51415366 18.15630441 5.77234863
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2357
Maximum index for augmentation-charges 4213 (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) : 0.2098583E+04 (-0.1160155E+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 = 23102.16158348
-Hartree energ DENC = -37283.65349081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25231992
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01461594
eigenvalues EBANDS = -530.24979827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.58335127 eV
energy without entropy = 2098.59796720 energy(sigma->0) = 2098.58822325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238569E+04 (-0.2148761E+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 = 23102.16158348
-Hartree energ DENC = -37283.65349081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25231992
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00358336
eigenvalues EBANDS = -2768.83658620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.98523737 eV
energy without entropy = -139.98882073 energy(sigma->0) = -139.98643182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3225218E+03 (-0.3193246E+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 = 23102.16158348
-Hartree energ DENC = -37283.65349081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25231992
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326852
eigenvalues EBANDS = -3091.35805927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.50702528 eV
energy without entropy = -462.51029380 energy(sigma->0) = -462.50811478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1222414E+02 (-0.1216465E+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 = 23102.16158348
-Hartree energ DENC = -37283.65349081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25231992
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353379
eigenvalues EBANDS = -3103.58246302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.73116376 eV
energy without entropy = -474.73469754 energy(sigma->0) = -474.73234169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4639908E+00 (-0.4634885E+00)
number of electron 325.9999901 magnetization
augmentation part 11.8251869 magnetization
Broyden mixing:
rms(total) = 0.41958E+01 rms(broyden)= 0.41918E+01
rms(prec ) = 0.43509E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37283.65349081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25231992
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354487
eigenvalues EBANDS = -3104.04646487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.19515453 eV
energy without entropy = -475.19869939 energy(sigma->0) = -475.19633615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2929377E+02 (-0.1260906E+02)
number of electron 325.9999904 magnetization
augmentation part 9.4777246 magnetization
Broyden mixing:
rms(total) = 0.24739E+01 rms(broyden)= 0.24730E+01
rms(prec ) = 0.25006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37675.54951199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.06551757
PAW double counting = 19843.11128243 -19173.61527890
entropy T*S EENTRO = 0.00395735
eigenvalues EBANDS = -2701.96080468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90138054 eV
energy without entropy = -445.90533789 energy(sigma->0) = -445.90269966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1668259E+00 (-0.1593347E+01)
number of electron 325.9999905 magnetization
augmentation part 8.9211171 magnetization
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933 1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37741.99185202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.81390348
PAW double counting = 28089.63556037 -27420.14196507
entropy T*S EENTRO = 0.00333760
eigenvalues EBANDS = -2641.43064849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06820644 eV
energy without entropy = -446.07154404 energy(sigma->0) = -446.06931897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5060214E+00 (-0.1842811E+00)
number of electron 325.9999906 magnetization
augmentation part 9.1479832 magnetization
Broyden mixing:
rms(total) = 0.45037E+00 rms(broyden)= 0.45033E+00
rms(prec ) = 0.46394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
1.0370 1.0370 2.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37756.26528749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70361240
PAW double counting = 31369.22622425 -30699.49087541
entropy T*S EENTRO = 0.00319341
eigenvalues EBANDS = -2628.78250992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56218508 eV
energy without entropy = -445.56537850 energy(sigma->0) = -445.56324955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5072804E-01 (-0.5247690E-01)
number of electron 325.9999906 magnetization
augmentation part 9.2015015 magnetization
Broyden mixing:
rms(total) = 0.85522E-01 rms(broyden)= 0.85497E-01
rms(prec ) = 0.90776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.5078 1.0936 1.0936 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37803.85457077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88437998
PAW double counting = 34412.47368956 -33742.96276607
entropy T*S EENTRO = 0.00321561
eigenvalues EBANDS = -2585.09886303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51145704 eV
energy without entropy = -445.51467266 energy(sigma->0) = -445.51252891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9590466E-02 (-0.1385046E-01)
number of electron 325.9999906 magnetization
augmentation part 9.1591363 magnetization
Broyden mixing:
rms(total) = 0.51534E-01 rms(broyden)= 0.51489E-01
rms(prec ) = 0.55061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.3926 1.6658 1.0001 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37814.83162814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63505634
PAW double counting = 34797.89201348 -34128.32611897
entropy T*S EENTRO = 0.00320733
eigenvalues EBANDS = -2574.93703523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52104751 eV
energy without entropy = -445.52425484 energy(sigma->0) = -445.52211662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3632497E-02 (-0.2132883E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1744959 magnetization
Broyden mixing:
rms(total) = 0.19083E-01 rms(broyden)= 0.19068E-01
rms(prec ) = 0.22707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.5564 1.8774 1.1500 0.9961 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37813.56269613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48308566
PAW double counting = 34639.97233423 -33970.29747310
entropy T*S EENTRO = 0.00319453
eigenvalues EBANDS = -2576.16658289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52468001 eV
energy without entropy = -445.52787454 energy(sigma->0) = -445.52574485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2656566E-02 (-0.6199642E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1761929 magnetization
Broyden mixing:
rms(total) = 0.10956E-01 rms(broyden)= 0.10951E-01
rms(prec ) = 0.14116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.7601 2.4298 0.9430 1.0960 1.0960 1.0471 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37816.64711230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66845336
PAW double counting = 34650.60575218 -33980.93270814
entropy T*S EENTRO = 0.00319331
eigenvalues EBANDS = -2573.26837266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52733657 eV
energy without entropy = -445.53052988 energy(sigma->0) = -445.52840101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2215485E-02 (-0.2531082E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1714328 magnetization
Broyden mixing:
rms(total) = 0.60165E-02 rms(broyden)= 0.60113E-02
rms(prec ) = 0.84792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.6772 2.2197 1.1773 1.0052 1.1292 1.1292 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.43946055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75081303
PAW double counting = 34631.21066548 -33961.52397579
entropy T*S EENTRO = 0.00318899
eigenvalues EBANDS = -2571.57424090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52955206 eV
energy without entropy = -445.53274104 energy(sigma->0) = -445.53061505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1081256E-02 (-0.5710462E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1741978 magnetization
Broyden mixing:
rms(total) = 0.43714E-02 rms(broyden)= 0.43693E-02
rms(prec ) = 0.67935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
2.8749 2.0639 2.0639 1.0099 1.0099 1.1069 1.1069 0.9668 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.44483809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74968586
PAW double counting = 34625.95712738 -33956.27366885
entropy T*S EENTRO = 0.00318908
eigenvalues EBANDS = -2571.56558639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53063331 eV
energy without entropy = -445.53382239 energy(sigma->0) = -445.53169634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2528218E-02 (-0.5888838E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1725990 magnetization
Broyden mixing:
rms(total) = 0.30656E-02 rms(broyden)= 0.30635E-02
rms(prec ) = 0.44512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
3.4814 2.3808 2.3808 1.0191 1.0191 1.0636 1.0636 1.1031 0.9109 0.7597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37819.39252207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79754431
PAW double counting = 34617.24334158 -33947.57343944
entropy T*S EENTRO = 0.00318830
eigenvalues EBANDS = -2570.65473189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53316153 eV
energy without entropy = -445.53634983 energy(sigma->0) = -445.53422430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1689344E-02 (-0.3272131E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1735508 magnetization
Broyden mixing:
rms(total) = 0.24800E-02 rms(broyden)= 0.24788E-02
rms(prec ) = 0.31646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.7555 2.4925 2.3282 0.9916 0.9916 1.0000 1.0000 1.1200 1.0198 1.0198
0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37819.42733769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79321021
PAW double counting = 34607.94381273 -33938.27282354
entropy T*S EENTRO = 0.00318745
eigenvalues EBANDS = -2570.61835771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53485087 eV
energy without entropy = -445.53803832 energy(sigma->0) = -445.53591336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8212155E-03 (-0.1654485E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1753947 magnetization
Broyden mixing:
rms(total) = 0.17840E-02 rms(broyden)= 0.17824E-02
rms(prec ) = 0.22380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
4.2565 2.6358 2.1646 1.3090 1.3090 1.0148 1.0148 1.0760 1.0760 0.8968
0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37819.22717552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78493598
PAW double counting = 34611.33342893 -33941.65721907
entropy T*S EENTRO = 0.00318755
eigenvalues EBANDS = -2570.81628764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53567209 eV
energy without entropy = -445.53885964 energy(sigma->0) = -445.53673460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6151761E-03 (-0.7516636E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1750179 magnetization
Broyden mixing:
rms(total) = 0.12706E-02 rms(broyden)= 0.12699E-02
rms(prec ) = 0.15338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
5.5702 2.8706 2.4553 2.0120 0.9841 0.9841 0.9674 0.9674 1.0775 1.0775
0.9906 0.9906 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37819.10175540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78395939
PAW double counting = 34618.36017976 -33948.68403947
entropy T*S EENTRO = 0.00318752
eigenvalues EBANDS = -2570.94127676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53628726 eV
energy without entropy = -445.53947479 energy(sigma->0) = -445.53734977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3319003E-03 (-0.4587282E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1749720 magnetization
Broyden mixing:
rms(total) = 0.84224E-03 rms(broyden)= 0.84163E-03
rms(prec ) = 0.97179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
6.1185 3.0261 2.4363 2.1846 1.1148 1.1148 1.0045 1.0045 0.9866 0.9866
1.0362 0.8813 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.91918473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78144216
PAW double counting = 34623.51408392 -33953.83861384
entropy T*S EENTRO = 0.00318778
eigenvalues EBANDS = -2571.12099215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53661916 eV
energy without entropy = -445.53980695 energy(sigma->0) = -445.53768176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.8459883E-04 (-0.3867266E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1746081 magnetization
Broyden mixing:
rms(total) = 0.84016E-03 rms(broyden)= 0.83921E-03
rms(prec ) = 0.91652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
6.2882 3.0879 2.3964 2.2814 1.0668 1.0668 0.9419 0.9419 1.0574 1.0574
0.9679 0.9679 0.9300 0.9300 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.82499762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78103748
PAW double counting = 34623.24909716 -33953.57435760
entropy T*S EENTRO = 0.00318789
eigenvalues EBANDS = -2571.21412876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53670376 eV
energy without entropy = -445.53989165 energy(sigma->0) = -445.53776639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3235590E-04 (-0.6022263E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1745572 magnetization
Broyden mixing:
rms(total) = 0.54771E-03 rms(broyden)= 0.54762E-03
rms(prec ) = 0.61462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
6.8206 3.0535 2.3473 2.3473 1.0964 1.0964 1.2893 1.2893 0.9973 0.9973
0.9915 0.9915 1.1016 0.8835 0.8835 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.77177453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78046245
PAW double counting = 34623.43257033 -33953.75693607
entropy T*S EENTRO = 0.00318784
eigenvalues EBANDS = -2571.26770383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53673612 eV
energy without entropy = -445.53992395 energy(sigma->0) = -445.53779873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4336989E-04 (-0.8508886E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1744659 magnetization
Broyden mixing:
rms(total) = 0.37752E-03 rms(broyden)= 0.37715E-03
rms(prec ) = 0.42574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
7.1687 3.1591 2.5388 2.5388 1.7466 1.0084 1.0084 1.0103 1.0103 1.0521
1.0521 1.0957 1.0957 0.9444 0.9444 0.8428 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.70329948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78094928
PAW double counting = 34622.72405646 -33953.04799756
entropy T*S EENTRO = 0.00318777
eigenvalues EBANDS = -2571.33713365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53677949 eV
energy without entropy = -445.53996726 energy(sigma->0) = -445.53784208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3146050E-04 (-0.2560121E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1744480 magnetization
Broyden mixing:
rms(total) = 0.36381E-03 rms(broyden)= 0.36374E-03
rms(prec ) = 0.39374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
7.5017 3.4540 2.6483 2.4285 1.9887 1.0621 1.0621 1.2172 1.2172 1.0147
1.0147 0.9836 0.9836 1.0368 1.0368 0.8103 0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.62138592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78031150
PAW double counting = 34621.61674182 -33951.94053296
entropy T*S EENTRO = 0.00318775
eigenvalues EBANDS = -2571.41859084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53681095 eV
energy without entropy = -445.53999870 energy(sigma->0) = -445.53787353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1453825E-04 (-0.2115806E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1744559 magnetization
Broyden mixing:
rms(total) = 0.15267E-03 rms(broyden)= 0.15250E-03
rms(prec ) = 0.17415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
7.6587 3.6527 2.8237 2.2677 2.2677 1.0839 1.0839 1.0659 1.0659 0.9411
0.9411 1.1139 1.1139 0.9546 0.9546 1.0561 0.9446 0.8802 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.57111550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77994855
PAW double counting = 34620.99708226 -33951.32130962
entropy T*S EENTRO = 0.00318776
eigenvalues EBANDS = -2571.46807661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53682549 eV
energy without entropy = -445.54001324 energy(sigma->0) = -445.53788807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8261268E-05 (-0.1791350E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1744559 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23102.16158348
-Hartree energ DENC = -37818.54154824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77974775
PAW double counting = 34620.74981577 -33951.07410295
entropy T*S EENTRO = 0.00318775
eigenvalues EBANDS = -2571.49739153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53683375 eV
energy without entropy = -445.54002150 energy(sigma->0) = -445.53789633
--------------------------------------------------------------------------------------------------------
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 -89.2798 2 -89.3237 3 -89.2780 4 -89.2967 5 -89.6259
6 -89.5904 7 -89.2089 8 -89.6373 9 -89.2012 10 -89.6311
11 -91.5832 12 -89.2456 13 -89.2939 14 -89.2600 15 -89.3606
16 -89.5865 17 -89.5929 18 -89.3155 19 -89.6271 20 -89.3469
21 -89.6394 22 -89.2770 23 -89.3424 24 -89.2801 25 -89.2961
26 -89.8012 27 -89.5727 28 -89.1617 29 -89.6401 30 -89.1977
31 -89.6300 32 -89.2510 33 -89.2972 34 -89.2557 35 -89.3507
36 -89.4941 37 -89.8076 38 -89.3560 39 -89.6271 40 -89.3672
41 -89.6379 42 -91.4845 43 -76.9403 44 -76.4640 45 -76.4434
46 -76.4472 47 -76.3903 48 -76.3133 49 -76.4473 50 -76.4494
51 -76.4415 52 -76.4370 53 -76.4388 54 -76.4441 55 -76.4413
56 -76.8892 57 -76.4468 58 -76.4416 59 -39.6643 60 -39.7494
61 -39.7816 62 -39.6365 63 -40.3056 64 -39.7790 65 -39.7534
66 -40.4990 67 -39.5944 68 -39.7563 69 -39.7782 70 -39.6351
71 -39.7813 72 -39.7469 73 -39.0782 74 -71.3131 75 -81.5987
76 -81.4249 77 -81.2143 78 -81.9195 79 -79.0655 80 -82.1816
E-fermi : -0.0615 XC(G=0): -5.5314 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8972 2.00000
2 -26.1447 2.00000
3 -25.8682 2.00000
4 -25.4866 2.00000
5 -25.2574 2.00000
6 -23.2009 2.00000
7 -21.2285 2.00000
8 -21.1769 2.00000
9 -21.1337 2.00000
10 -21.0426 2.00000
11 -20.8960 2.00000
12 -20.7102 2.00000
13 -20.6527 2.00000
14 -20.6458 2.00000
15 -20.6442 2.00000
16 -20.6413 2.00000
17 -20.6391 2.00000
18 -20.6297 2.00000
19 -20.4960 2.00000
20 -20.2045 2.00000
21 -20.1435 2.00000
22 -20.0846 2.00000
23 -16.6203 2.00000
24 -11.8535 2.00000
25 -11.2573 2.00000
26 -11.0945 2.00000
27 -10.7957 2.00000
28 -10.7675 2.00000
29 -10.6429 2.00000
30 -10.3774 2.00000
31 -10.3187 2.00000
32 -10.2012 2.00000
33 -10.0614 2.00000
34 -9.8718 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
19.127 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.246 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29228.36268-34610.06825 28483.80142 127.46058 -35.88108 -51.49727
Hartree 33634.82600-28341.13983 32524.75395 41.83483 9.53092 2.93287
E(xc) -1328.44186 -1329.38269 -1327.24242 0.30978 -0.10558 -0.22421
Local -67120.48754 58686.74745-65240.18701 -159.80922 12.68527 33.14831
n-local 903.42585 904.45943 904.00009 2.04389 -2.90099 0.35648
augment -25.00043 -20.21699 -22.87202 -1.23827 1.39488 2.43216
Kinetic 4563.19785 4541.75483 4511.05570 -10.24559 15.13613 11.26327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4392118 -23.2894047 -22.1336216 0.3560087 -0.1404518 -1.5883976
in kB 0.3345728 -17.7408716 -16.8604455 0.2711922 -0.1069902 -1.2099733
external PRESSURE = -11.4222481 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)
-----------------------------------------------------------------------------------
6.50288 7.78365 0.68869 0.005308 0.009249 -0.026702
6.50778 9.75427 4.81023 0.010380 0.005767 0.056625
0.75536 7.77947 2.08400 0.002781 0.017846 0.035445
0.75610 9.70886 3.44961 0.004739 0.013560 -0.049854
6.55617 13.69549 4.72647 0.013950 0.012943 0.066441
0.79098 13.61166 3.33649 -0.057989 -0.013691 -0.078428
6.50575 11.61752 0.71301 0.010290 0.040971 -0.085366
6.47629 5.81236 4.78941 -0.000526 -0.006027 0.026334
0.76299 11.61246 2.07589 -0.022714 0.005183 0.046410
0.72769 5.79302 3.40434 -0.000197 -0.004515 -0.023679
2.50730 16.61281 5.63332 -0.374201 -0.296551 -0.540419
6.50614 7.79585 6.12584 0.001234 0.009509 -0.035093
6.50754 9.72129 10.16962 0.003750 0.019142 0.045185
0.75771 7.81106 7.51397 0.007534 0.035133 0.036739
0.76371 9.79325 8.81657 0.001951 0.028836 -0.080207
6.50908 13.61754 10.26832 -0.020828 0.078331 0.056098
0.77704 13.71217 8.93840 0.159330 0.537106 -0.227956
6.51705 11.74999 6.10274 0.002806 -0.025756 -0.009858
6.47609 5.79241 10.21361 -0.002750 -0.004627 0.024100
0.75884 11.79624 7.50105 0.006733 -0.098611 0.002973
0.72961 5.81523 8.83422 -0.000199 0.001094 -0.027206
2.67235 7.78386 0.68929 -0.004854 0.010747 -0.029657
2.67475 9.75488 4.80418 -0.010143 0.019398 0.074353
4.58765 7.78480 2.08464 0.001695 0.011704 0.032194
4.59497 9.71047 3.45432 -0.007021 0.043564 -0.052010
2.71639 13.63449 4.67561 -0.042399 -0.047395 0.024546
4.64836 13.64105 3.35374 0.049901 -0.029178 -0.097003
2.69019 11.61189 0.73331 0.000503 -0.029692 -0.021073
2.64399 5.80754 4.78730 -0.001269 0.002475 0.030570
4.60395 11.62899 2.10103 0.038408 -0.006922 -0.003485
4.56044 5.79920 3.40500 -0.003316 -0.013551 -0.017760
2.67098 7.79295 6.12340 0.002605 0.028829 -0.050576
2.68073 9.72564 10.17625 -0.011673 -0.005684 0.036384
4.58821 7.80331 7.50815 -0.003463 0.018760 0.037123
4.59288 9.77826 8.81208 -0.004769 0.007512 -0.061635
2.66557 13.59021 10.30300 0.153588 -0.011879 0.106071
4.56635 13.67019 8.93169 0.048513 -0.090836 0.020676
2.67819 11.74656 6.11457 -0.014134 -0.110595 -0.013182
2.64496 5.79210 10.21505 0.000081 -0.005141 0.023295
4.60056 11.76554 7.48829 -0.015151 -0.024820 0.051281
4.55997 5.81080 8.83294 -0.001232 0.000210 -0.031715
4.65517 16.69952 7.98403 0.207227 -0.095826 0.398687
2.72094 15.01827 5.63345 -0.180590 0.228489 0.029386
0.85552 14.94462 2.29653 -0.012288 -0.023535 0.048063
2.56052 4.50464 5.86202 0.012985 0.024936 -0.012039
0.64243 4.48084 2.34115 0.012531 0.017722 0.011755
2.78494 14.91960 0.50128 -0.015118 -0.025050 -0.024594
1.06029 15.23328 8.22987 -0.285508 -0.565357 0.164596
2.55919 4.48309 0.44447 0.013172 0.016795 -0.009286
0.64504 4.52667 7.74298 0.014765 0.015481 0.013872
6.53496 15.03942 5.73436 0.006763 -0.019828 -0.052918
4.70235 14.96138 2.30153 -0.018664 -0.030554 0.042599
6.39071 4.51126 5.86584 0.013806 0.016503 -0.012217
4.47648 4.48776 2.34081 0.011843 0.015755 0.011539
6.60239 14.94248 0.47912 -0.034514 -0.001653 -0.020763
4.52512 15.09430 8.04219 -0.010941 0.294435 -0.162951
6.39158 4.48403 0.44348 0.010460 0.013987 -0.009735
4.47539 4.51916 7.74537 0.014359 0.015780 0.013855
0.09412 15.02487 1.63543 -0.000909 -0.006539 0.016825
7.15149 4.43235 6.51887 -0.006305 0.005809 -0.004475
1.40141 4.39646 1.68844 -0.005831 0.005839 0.003927
2.01576 15.02959 1.14420 -0.009070 0.024776 0.028070
0.29895 15.74086 7.88568 0.021392 -0.080086 0.107840
7.15012 4.39934 1.09681 -0.005378 0.005678 -0.003875
1.40724 4.44108 7.09235 -0.005853 0.005753 0.004845
7.22506 15.72529 5.64034 -0.094016 -0.037522 -0.070479
3.93417 15.03236 1.64475 0.003390 -0.005320 0.020072
3.32049 4.42354 6.51539 -0.005413 0.010672 -0.004926
5.23484 4.40239 1.68751 -0.005322 0.007280 0.004730
5.84094 15.03871 1.13808 0.010044 -0.006026 -0.012345
3.31807 4.39986 1.09740 -0.005072 0.005758 -0.002183
5.23705 4.43712 7.09354 -0.005649 0.005545 0.005161
3.29082 19.05289 7.12439 -0.379860 1.902510 0.665247
3.69794 17.40330 6.64805 -0.485627 -0.601066 1.034833
6.17526 17.17403 7.79152 -0.332342 -0.100633 -0.082449
2.62519 17.18890 4.14957 0.027897 0.032603 0.351079
4.19190 17.28107 9.40019 -0.064303 0.067353 -0.486869
0.99770 16.97425 6.09920 0.476690 -0.019476 -0.118614
3.20086 20.02234 7.36258 0.111395 -1.746502 -0.394802
4.51415 18.15630 5.77235 1.072601 0.493118 -0.761439
-----------------------------------------------------------------------------------
total drift: 0.025493 -0.001569 -0.002394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5368337493 eV
energy without entropy= -445.5400214986 energy(sigma->0) = -445.53789633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.780
6 0.707 0.930 0.149 1.786
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.943 0.060 1.726
10 0.706 0.916 0.147 1.770
11 0.628 0.944 0.473 2.046
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.708 0.924 0.148 1.780
17 0.706 0.915 0.146 1.767
18 0.723 0.926 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.056 1.698
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 0.927 0.057 1.708
25 0.722 0.934 0.063 1.719
26 0.708 0.916 0.152 1.776
27 0.708 0.929 0.150 1.787
28 0.723 0.947 0.061 1.731
29 0.706 0.915 0.147 1.767
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.936 0.151 1.795
37 0.706 0.909 0.152 1.766
38 0.722 0.926 0.057 1.705
39 0.706 0.917 0.148 1.771
40 0.722 0.923 0.057 1.701
41 0.706 0.915 0.147 1.768
42 0.623 0.935 0.469 2.027
43 1.238 2.968 0.006 4.212
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.934 0.009 4.191
48 1.249 2.920 0.010 4.179
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.935 0.010 4.190
52 1.247 2.932 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.235 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 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 0.137 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 0.129 0.006 0.000 0.135
74 0.980 2.084 0.023 3.087
75 1.474 3.747 0.005 5.227
76 1.476 3.744 0.006 5.226
77 1.476 3.742 0.006 5.224
78 1.474 3.748 0.005 5.227
79 1.473 3.724 0.006 5.203
80 1.493 3.651 0.012 5.156
--------------------------------------------------
tot 61.77 110.40 4.95 177.11
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 710.288
User time (sec): 708.700
System time (sec): 1.588
Elapsed time (sec): 710.408
Maximum memory used (kb): 1583896.
Average memory used (kb): N/A
Minor page faults: 157642
Major page faults: 0
Voluntary context switches: 8088