./iterations/neb0_image03_iter20_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 12:33:44
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.436- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.659 0.527- 76 1.60 78 1.63 43 1.65 74 1.66
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 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 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.098 0.542 0.823- 48 1.62 16 2.36 36 2.38 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.41
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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.357 0.594 0.520- 26 1.65 11 1.65
44 0.112 0.589 0.211- 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 0.123 0.598 0.754- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.525- 66 0.98 5 1.65
52 0.614 0.590 0.210- 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 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 37 1.64 42 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 0.594 0.151- 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 0.594 0.106- 47 1.01
63 0.037 0.625 0.729- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 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 0.453 0.727 0.642- 74 1.08
74 0.457 0.684 0.640- 73 1.08 11 1.66 42 1.67
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.679 0.389- 11 1.60
77 0.556 0.681 0.878- 42 1.60
78 0.130 0.668 0.554- 11 1.63
79 0.436 0.789 0.658-
80 0.570 0.762 0.527-
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)
0.848348990 0.307092540 0.062917200
0.848762900 0.385124330 0.444641640
0.098258110 0.306999600 0.193067050
0.098501300 0.383143230 0.317857350
0.856148780 0.541502700 0.436498090
0.103332790 0.537282730 0.307060120
0.848333570 0.458305870 0.065635390
0.844800920 0.229267710 0.442169600
0.099159990 0.458280190 0.192821190
0.094704660 0.228560100 0.313948130
0.337130250 0.658518920 0.527412490
0.848610530 0.307657100 0.564401090
0.849104830 0.383643980 0.939025800
0.098522530 0.308106160 0.693905260
0.099442260 0.386176180 0.812323530
0.848666580 0.536853250 0.950113270
0.098438030 0.541534710 0.823000330
0.850105140 0.464003020 0.561816820
0.844829070 0.228491660 0.942730280
0.099216060 0.464446620 0.692189470
0.094869780 0.229414810 0.814852390
0.348241730 0.307075830 0.062991580
0.349012490 0.384734800 0.444100730
0.598336350 0.307111720 0.192965410
0.599195090 0.383261580 0.317751520
0.353706400 0.540021860 0.434451960
0.605949650 0.538472510 0.308686500
0.350684050 0.458237770 0.066653170
0.344779250 0.229047990 0.442052170
0.600429820 0.459015070 0.195096730
0.594809060 0.228653250 0.313889910
0.348272530 0.307395660 0.564348730
0.349499840 0.383680670 0.939416480
0.598441400 0.307838460 0.693531420
0.599276660 0.385765550 0.812215810
0.349777960 0.536653690 0.951199480
0.597851510 0.540352540 0.822265880
0.349926880 0.463266960 0.562647210
0.344762660 0.228481650 0.942834660
0.600176050 0.464164650 0.692291770
0.594752540 0.229247080 0.814867320
0.599890700 0.660040890 0.741598170
0.356729480 0.593745110 0.520123650
0.111912280 0.589478870 0.211425710
0.333818140 0.177812090 0.541196990
0.083579580 0.176907860 0.215950920
0.361679490 0.588777940 0.046407120
0.123181430 0.597956990 0.754164540
0.333678200 0.176942830 0.041131540
0.083875860 0.178590120 0.714557960
0.852214460 0.594451740 0.525023040
0.614413010 0.589654150 0.210335940
0.833716280 0.178105950 0.541512390
0.583873900 0.177015520 0.215846210
0.862166720 0.589374480 0.044335780
0.593260100 0.595156440 0.742447840
0.833833270 0.176971430 0.041081410
0.583726130 0.178368090 0.714733780
0.012240320 0.593562190 0.151316500
0.932980350 0.174748780 0.601658630
0.182629430 0.173333140 0.155863880
0.262019280 0.593567700 0.106298880
0.036541110 0.624809010 0.728935840
0.932794370 0.173439880 0.101283870
0.183299180 0.175016080 0.654628430
0.944508630 0.621284850 0.523233440
0.513518940 0.593839480 0.151044200
0.432948570 0.174432170 0.601410380
0.682837900 0.173442400 0.155670150
0.762669580 0.593631310 0.104716550
0.432737070 0.173396320 0.101228730
0.683099140 0.174935250 0.654698060
0.452659980 0.726990650 0.641593720
0.457403720 0.684488620 0.639904220
0.803050440 0.674489000 0.721449730
0.363013370 0.679179810 0.388957250
0.555978780 0.680568970 0.877533950
0.129859610 0.668212140 0.553825870
0.436037850 0.788503450 0.657920900
0.570497040 0.762327920 0.526560230
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)
0.84834899 0.30709254 0.06291720
0.84876290 0.38512433 0.44464164
0.09825811 0.30699960 0.19306705
0.09850130 0.38314323 0.31785735
0.85614878 0.54150270 0.43649809
0.10333279 0.53728273 0.30706012
0.84833357 0.45830587 0.06563539
0.84480092 0.22926771 0.44216960
0.09915999 0.45828019 0.19282119
0.09470466 0.22856010 0.31394813
0.33713025 0.65851892 0.52741249
0.84861053 0.30765710 0.56440109
0.84910483 0.38364398 0.93902580
0.09852253 0.30810616 0.69390526
0.09944226 0.38617618 0.81232353
0.84866658 0.53685325 0.95011327
0.09843803 0.54153471 0.82300033
0.85010514 0.46400302 0.56181682
0.84482907 0.22849166 0.94273028
0.09921606 0.46444662 0.69218947
0.09486978 0.22941481 0.81485239
0.34824173 0.30707583 0.06299158
0.34901249 0.38473480 0.44410073
0.59833635 0.30711172 0.19296541
0.59919509 0.38326158 0.31775152
0.35370640 0.54002186 0.43445196
0.60594965 0.53847251 0.30868650
0.35068405 0.45823777 0.06665317
0.34477925 0.22904799 0.44205217
0.60042982 0.45901507 0.19509673
0.59480906 0.22865325 0.31388991
0.34827253 0.30739566 0.56434873
0.34949984 0.38368067 0.93941648
0.59844140 0.30783846 0.69353142
0.59927666 0.38576555 0.81221581
0.34977796 0.53665369 0.95119948
0.59785151 0.54035254 0.82226588
0.34992688 0.46326696 0.56264721
0.34476266 0.22848165 0.94283466
0.60017605 0.46416465 0.69229177
0.59475254 0.22924708 0.81486732
0.59989070 0.66004089 0.74159817
0.35672948 0.59374511 0.52012365
0.11191228 0.58947887 0.21142571
0.33381814 0.17781209 0.54119699
0.08357958 0.17690786 0.21595092
0.36167949 0.58877794 0.04640712
0.12318143 0.59795699 0.75416454
0.33367820 0.17694283 0.04113154
0.08387586 0.17859012 0.71455796
0.85221446 0.59445174 0.52502304
0.61441301 0.58965415 0.21033594
0.83371628 0.17810595 0.54151239
0.58387390 0.17701552 0.21584621
0.86216672 0.58937448 0.04433578
0.59326010 0.59515644 0.74244784
0.83383327 0.17697143 0.04108141
0.58372613 0.17836809 0.71473378
0.01224032 0.59356219 0.15131650
0.93298035 0.17474878 0.60165863
0.18262943 0.17333314 0.15586388
0.26201928 0.59356770 0.10629888
0.03654111 0.62480901 0.72893584
0.93279437 0.17343988 0.10128387
0.18329918 0.17501608 0.65462843
0.94450863 0.62128485 0.52323344
0.51351894 0.59383948 0.15104420
0.43294857 0.17443217 0.60141038
0.68283790 0.17344240 0.15567015
0.76266958 0.59363131 0.10471655
0.43273707 0.17339632 0.10122873
0.68309914 0.17493525 0.65469806
0.45265998 0.72699065 0.64159372
0.45740372 0.68448862 0.63990422
0.80305044 0.67448900 0.72144973
0.36301337 0.67917981 0.38895725
0.55597878 0.68056897 0.87753395
0.12985961 0.66821214 0.55382587
0.43603785 0.78850345 0.65792090
0.57049704 0.76232792 0.52656023
position of ions in cartesian coordinates (Angst):
6.50098315 7.77748709 0.68185005
6.50415498 9.75373581 4.81869706
0.75296172 7.77513327 2.09231782
0.75482531 9.70356207 3.44470274
6.56075372 13.71420568 4.73044329
0.79184950 13.60732988 3.32769036
6.50086498 11.60714612 0.71130779
6.47379393 5.80647988 4.79190692
0.75987292 11.60649575 2.08965337
0.72573128 5.78855880 3.40233751
2.58346282 16.67778187 5.71570628
6.50298735 7.79178525 6.11656136
6.50677522 9.71624417 10.17646674
0.75498800 7.80315823 7.52003172
0.76203598 9.78037517 8.80336130
6.50341687 13.59645278 10.29662454
0.75434047 13.71501637 8.91906856
6.51444070 11.75143329 6.08855495
6.47400965 5.78682548 10.21661315
0.76030259 11.76266799 7.50143726
0.72699661 5.81020536 8.83076721
2.66861120 7.77706389 0.68265613
2.67451761 9.74387049 4.81283508
4.58511128 7.77797284 2.09121632
4.59169189 9.70655943 3.44355584
2.71048751 13.67670163 4.70826885
4.64345276 13.63746248 3.34531586
2.68732694 11.60542141 0.72233773
2.64207787 5.80091520 4.79063430
4.60115375 11.62510747 2.11431399
4.55808131 5.79091794 3.40170657
2.66884722 7.78516396 6.11599392
2.67825222 9.71717338 10.18070064
4.58591629 7.79637841 7.51598032
4.59231697 9.76997547 8.80219391
2.68038349 13.59139868 10.30839608
4.58139591 13.68507650 8.91110913
2.68152467 11.73279168 6.09755410
2.64195074 5.78657196 10.21774435
4.59920909 11.75552676 7.50254591
4.55764819 5.80595740 8.83092901
4.59702242 16.71632759 8.03689218
2.73365368 15.03730740 5.63671523
0.85759499 14.92925976 2.29127539
2.55808179 4.50330455 5.86509249
0.64047868 4.48040384 2.34031627
2.77158610 14.91150786 0.50292603
0.94395162 15.14397832 8.17307720
2.55700941 4.48128950 0.44575319
0.64274910 4.52300910 7.74385040
6.53060463 15.05520366 5.68981119
4.70830834 14.93369893 2.27946527
6.38885123 4.51074691 5.86851056
4.47428408 4.48313046 2.33918150
6.60686979 14.92661596 0.48047838
4.54621147 15.07305103 8.04610028
6.38974773 4.48201383 0.44520992
4.47315171 4.51738592 7.74575580
0.09379880 15.03267474 1.63985625
7.14952172 4.42572255 6.52033100
1.39950759 4.38986977 1.68913739
2.00787994 15.03281428 1.15198860
0.28001818 15.82403795 7.89966722
7.14809654 4.39257309 1.09763963
1.40463995 4.43249225 7.09437850
7.23786408 15.73478437 5.67041683
3.93514699 15.03969744 1.63690527
3.31772819 4.41770402 6.51764065
5.23265511 4.39263691 1.68703789
5.84441326 15.03442528 1.13484048
3.31610744 4.39146988 1.09704207
5.23465702 4.43044513 7.09513310
3.46877869 18.41191060 6.95311796
3.50513045 17.33549569 6.93480841
6.15385583 17.08224331 7.81853830
2.78180776 17.20104370 4.21523085
4.26052099 17.23622585 9.51006357
0.99512718 16.92327430 6.00195495
3.34140165 19.96979608 7.13005985
4.37177587 19.30686937 5.70647012
--------------------------------------------------------------------------------------------------------
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 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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 2368
Maximum index for augmentation-charges 4210 (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) : 0.2097551E+04 (-0.1159994E+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 = 22421.35725784
-Hartree energ DENC = -36604.36689451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69626738
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00764241
eigenvalues EBANDS = -529.23082601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.55079999 eV
energy without entropy = 2097.54315758 energy(sigma->0) = 2097.54825252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235251E+04 (-0.2145959E+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 = 22421.35725784
-Hartree energ DENC = -36604.36689451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69626738
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00260539
eigenvalues EBANDS = -2764.47707988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.70049089 eV
energy without entropy = -137.70309629 energy(sigma->0) = -137.70135936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3268000E+03 (-0.3222596E+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 = 22421.35725784
-Hartree energ DENC = -36604.36689451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69626738
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03234673
eigenvalues EBANDS = -3091.24216123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.50052436 eV
energy without entropy = -464.46817763 energy(sigma->0) = -464.48974212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1294936E+02 (-0.1289321E+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 = 22421.35725784
-Hartree energ DENC = -36604.36689451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69626738
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03139508
eigenvalues EBANDS = -3104.19246861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.44988010 eV
energy without entropy = -477.41848502 energy(sigma->0) = -477.43941508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4990048E+00 (-0.4987668E+00)
number of electron 326.0000032 magnetization
augmentation part 12.3219469 magnetization
Broyden mixing:
rms(total) = 0.43226E+01 rms(broyden)= 0.43195E+01
rms(prec ) = 0.45222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -36604.36689451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69626738
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03136865
eigenvalues EBANDS = -3104.69149983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.94888489 eV
energy without entropy = -477.91751623 energy(sigma->0) = -477.93842867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2706184E+02 (-0.1472291E+02)
number of electron 325.9999964 magnetization
augmentation part 7.8878938 magnetization
Broyden mixing:
rms(total) = 0.41135E+01 rms(broyden)= 0.41114E+01
rms(prec ) = 0.45125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -36993.60638301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75443433
PAW double counting = 19957.92097436 -19289.40044225
entropy T*S EENTRO = 0.02272598
eigenvalues EBANDS = -2708.81748351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.88704204 eV
energy without entropy = -450.90976802 energy(sigma->0) = -450.89461737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3628896E+01 (-0.1397213E+02)
number of electron 326.0000060 magnetization
augmentation part 9.6135274 magnetization
Broyden mixing:
rms(total) = 0.21862E+01 rms(broyden)= 0.21833E+01
rms(prec ) = 0.23221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
1.1612 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37029.63529104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27175535
PAW double counting = 23541.83655899 -22871.37391750
entropy T*S EENTRO = -0.02169011
eigenvalues EBANDS = -2676.83248614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.51593840 eV
energy without entropy = -454.49424829 energy(sigma->0) = -454.50870836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6532348E+01 (-0.9672778E+00)
number of electron 326.0000058 magnetization
augmentation part 9.6669424 magnetization
Broyden mixing:
rms(total) = 0.13616E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.14952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
0.4048 0.9496 1.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37079.40359650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12675975
PAW double counting = 29070.40149572 -28400.88635030
entropy T*S EENTRO = -0.01240841
eigenvalues EBANDS = -2624.44862239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.98359009 eV
energy without entropy = -447.97118168 energy(sigma->0) = -447.97945395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1752836E+01 (-0.1843160E+01)
number of electron 326.0000001 magnetization
augmentation part 8.8258667 magnetization
Broyden mixing:
rms(total) = 0.11947E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.12495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
1.9701 0.9677 0.3868 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37106.07785579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46232921
PAW double counting = 34844.14649534 -34175.90742800
entropy T*S EENTRO = 0.02854188
eigenvalues EBANDS = -2601.12196895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23075426 eV
energy without entropy = -446.25929614 energy(sigma->0) = -446.24026822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7612449E+00 (-0.3931075E+00)
number of electron 326.0000004 magnetization
augmentation part 8.8271082 magnetization
Broyden mixing:
rms(total) = 0.10843E+01 rms(broyden)= 0.10836E+01
rms(prec ) = 0.11389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
1.9276 0.9623 0.4039 0.4700 0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37107.69168070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49139181
PAW double counting = 34969.30139199 -34300.78988532
entropy T*S EENTRO = 0.01918484
eigenvalues EBANDS = -2599.03904406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46950940 eV
energy without entropy = -445.48869424 energy(sigma->0) = -445.47590434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.5971742E+00 (-0.4342312E-01)
number of electron 326.0000001 magnetization
augmentation part 8.8493566 magnetization
Broyden mixing:
rms(total) = 0.97484E+00 rms(broyden)= 0.97424E+00
rms(prec ) = 0.10338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
1.6737 1.0134 1.0134 0.9168 0.4096 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37107.36826845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37159101
PAW double counting = 34695.71122491 -34026.94652441
entropy T*S EENTRO = 0.00339935
eigenvalues EBANDS = -2598.88288966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.87233521 eV
energy without entropy = -444.87573457 energy(sigma->0) = -444.87346833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6249496E-02 (-0.1199508E+01)
number of electron 326.0000054 magnetization
augmentation part 9.6196505 magnetization
Broyden mixing:
rms(total) = 0.96119E+00 rms(broyden)= 0.94956E+00
rms(prec ) = 0.10723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.1468 1.0092 1.0092 0.7680 0.7680 0.3987 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37111.07883919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61222689
PAW double counting = 33690.45423367 -33021.01218211
entropy T*S EENTRO = -0.00839963
eigenvalues EBANDS = -2595.07225740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86608571 eV
energy without entropy = -444.85768609 energy(sigma->0) = -444.86328584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8144165E+00 (-0.6769800E-01)
number of electron 326.0000007 magnetization
augmentation part 8.9457523 magnetization
Broyden mixing:
rms(total) = 0.58103E+00 rms(broyden)= 0.56913E+00
rms(prec ) = 0.61841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.3016 1.1597 1.1597 0.8686 0.5614 0.5614 0.3972 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37110.31699730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99706006
PAW double counting = 34715.88667217 -34046.57389128
entropy T*S EENTRO = 0.00065134
eigenvalues EBANDS = -2596.28429630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05166925 eV
energy without entropy = -444.05232059 energy(sigma->0) = -444.05188636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.9322555E-02 (-0.3485284E+00)
number of electron 326.0000045 magnetization
augmentation part 9.4771058 magnetization
Broyden mixing:
rms(total) = 0.72665E+00 rms(broyden)= 0.72002E+00
rms(prec ) = 0.80312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
2.3231 1.5483 1.0382 1.0382 0.7434 0.7434 0.4276 0.3677 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.22113954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99336699
PAW double counting = 34606.39464540 -33936.92711704
entropy T*S EENTRO = -0.04617429
eigenvalues EBANDS = -2592.47506027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04234669 eV
energy without entropy = -443.99617240 energy(sigma->0) = -444.02695526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1352304E+00 (-0.2473156E+00)
number of electron 326.0000014 magnetization
augmentation part 9.0569431 magnetization
Broyden mixing:
rms(total) = 0.26522E+00 rms(broyden)= 0.25364E+00
rms(prec ) = 0.27925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
2.3380 1.5266 1.5266 0.9166 0.9166 0.7402 0.7402 0.4097 0.3509 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37111.20114123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18542215
PAW double counting = 34766.21902008 -34096.76458786
entropy T*S EENTRO = -0.02024082
eigenvalues EBANDS = -2595.56472062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90711626 eV
energy without entropy = -443.88687545 energy(sigma->0) = -443.90036932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1695606E-01 (-0.3201564E-02)
number of electron 326.0000022 magnetization
augmentation part 9.1764958 magnetization
Broyden mixing:
rms(total) = 0.55054E-01 rms(broyden)= 0.54039E-01
rms(prec ) = 0.57421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0378
2.1851 1.9421 1.9421 0.9895 0.9895 0.9025 0.7218 0.7218 0.4102 0.3485
0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37112.07263217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12504031
PAW double counting = 34752.37148110 -34082.87339543
entropy T*S EENTRO = -0.04869333
eigenvalues EBANDS = -2594.66500486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92407233 eV
energy without entropy = -443.87537900 energy(sigma->0) = -443.90784122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1671329E-01 (-0.1603597E-02)
number of electron 326.0000026 magnetization
augmentation part 9.2240097 magnetization
Broyden mixing:
rms(total) = 0.13459E+00 rms(broyden)= 0.13402E+00
rms(prec ) = 0.14878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
2.4218 2.4218 1.6919 0.7224 0.7224 0.9604 0.9604 0.8986 0.8196 0.4097
0.3487 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37113.20163442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17510298
PAW double counting = 34783.98667980 -34114.46620223
entropy T*S EENTRO = -0.06127238
eigenvalues EBANDS = -2593.61259141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94078562 eV
energy without entropy = -443.87951323 energy(sigma->0) = -443.92036149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4587834E-02 (-0.6020406E-03)
number of electron 326.0000019 magnetization
augmentation part 9.1248391 magnetization
Broyden mixing:
rms(total) = 0.90940E-01 rms(broyden)= 0.88874E-01
rms(prec ) = 0.98666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
2.4906 2.4906 1.6629 0.7234 0.7234 1.0244 0.8904 0.8904 0.8391 0.8391
0.4106 0.3494 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37112.96234053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25070359
PAW double counting = 34843.16371301 -34173.65515465
entropy T*S EENTRO = -0.02998476
eigenvalues EBANDS = -2593.94226649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.93619778 eV
energy without entropy = -443.90621302 energy(sigma->0) = -443.92620286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5010610E-03 (-0.3175415E-03)
number of electron 326.0000021 magnetization
augmentation part 9.1525119 magnetization
Broyden mixing:
rms(total) = 0.25340E-01 rms(broyden)= 0.25202E-01
rms(prec ) = 0.28184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
2.5463 2.1824 2.0291 1.0666 0.9865 0.9865 0.7101 0.7101 0.8406 0.7893
0.7893 0.4102 0.3491 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37113.22826746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24428301
PAW double counting = 34836.89138270 -34167.38441411
entropy T*S EENTRO = -0.04035350
eigenvalues EBANDS = -2593.65846153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.93669884 eV
energy without entropy = -443.89634534 energy(sigma->0) = -443.92324768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3626169E-02 (-0.9158032E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1417857 magnetization
Broyden mixing:
rms(total) = 0.51276E-01 rms(broyden)= 0.51230E-01
rms(prec ) = 0.56798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.7024 2.7024 2.5305 1.2154 1.2154 0.7200 0.7200 0.8709 0.8915 0.8915
0.7496 0.7496 0.4103 0.3492 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37113.40278331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26197681
PAW double counting = 34849.53225773 -34180.03204821
entropy T*S EENTRO = -0.03564345
eigenvalues EBANDS = -2593.50321663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94032501 eV
energy without entropy = -443.90468156 energy(sigma->0) = -443.92844386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1634369E-02 (-0.8635682E-04)
number of electron 326.0000023 magnetization
augmentation part 9.1785993 magnetization
Broyden mixing:
rms(total) = 0.32444E-01 rms(broyden)= 0.31485E-01
rms(prec ) = 0.35539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
3.1549 2.1875 2.1875 1.2778 1.2778 1.3463 0.7192 0.7192 0.8972 0.8972
0.9580 0.7140 0.7140 0.4103 0.3492 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.20070019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27149648
PAW double counting = 34849.15710881 -34179.66412323
entropy T*S EENTRO = -0.04805392
eigenvalues EBANDS = -2592.69681937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94195938 eV
energy without entropy = -443.89390546 energy(sigma->0) = -443.92594141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1894864E-02 (-0.3868573E-04)
number of electron 326.0000022 magnetization
augmentation part 9.1757614 magnetization
Broyden mixing:
rms(total) = 0.24311E-01 rms(broyden)= 0.24301E-01
rms(prec ) = 0.27294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
3.2438 2.4193 2.4193 1.2468 1.2468 1.2504 1.2504 0.9258 0.9258 0.7195
0.7195 0.8680 0.6751 0.6751 0.4103 0.3492 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.26034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27331728
PAW double counting = 34847.02050304 -34177.52723522
entropy T*S EENTRO = -0.04691860
eigenvalues EBANDS = -2592.64230634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94385424 eV
energy without entropy = -443.89693565 energy(sigma->0) = -443.92821471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7147776E-03 (-0.1894903E-04)
number of electron 326.0000022 magnetization
augmentation part 9.1699964 magnetization
Broyden mixing:
rms(total) = 0.11852E-01 rms(broyden)= 0.11794E-01
rms(prec ) = 0.13314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
3.9697 2.3582 2.3582 1.6088 1.6088 1.2518 1.2518 0.7196 0.7196 1.0685
0.9132 0.9132 0.8489 0.6936 0.6936 0.4103 0.3492 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.36948509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27877091
PAW double counting = 34849.44544189 -34179.95624576
entropy T*S EENTRO = -0.04501396
eigenvalues EBANDS = -2592.53716906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94456902 eV
energy without entropy = -443.89955507 energy(sigma->0) = -443.92956437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1025402E-02 (-0.9024832E-05)
number of electron 326.0000022 magnetization
augmentation part 9.1663828 magnetization
Broyden mixing:
rms(total) = 0.42221E-02 rms(broyden)= 0.40850E-02
rms(prec ) = 0.46255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
4.3001 2.9167 2.5020 1.4997 1.4997 1.5544 0.7197 0.7197 1.0572 1.0572
0.9222 0.9222 1.0277 0.8696 0.6988 0.6988 0.4103 0.3492 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.38040036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27922629
PAW double counting = 34851.05675239 -34181.56693826
entropy T*S EENTRO = -0.04381699
eigenvalues EBANDS = -2592.52954954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94559442 eV
energy without entropy = -443.90177743 energy(sigma->0) = -443.93098876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5671435E-03 (-0.3092486E-05)
number of electron 326.0000021 magnetization
augmentation part 9.1647172 magnetization
Broyden mixing:
rms(total) = 0.13356E-02 rms(broyden)= 0.11884E-02
rms(prec ) = 0.13094E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
5.4850 2.7406 2.1030 2.0527 1.5088 1.5088 1.0875 1.0875 0.7196 0.7196
0.9177 0.9177 1.0513 1.0513 0.8241 0.6921 0.6921 0.4103 0.2630 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.34731324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27709622
PAW double counting = 34849.38158492 -34179.89100677
entropy T*S EENTRO = -0.04318980
eigenvalues EBANDS = -2592.56246493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94616157 eV
energy without entropy = -443.90297176 energy(sigma->0) = -443.93176497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1776168E-03 (-0.1636780E-05)
number of electron 326.0000021 magnetization
augmentation part 9.1643950 magnetization
Broyden mixing:
rms(total) = 0.11442E-02 rms(broyden)= 0.11290E-02
rms(prec ) = 0.12145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
6.0424 2.8563 2.2360 2.2360 2.1898 1.2293 1.2293 1.2211 1.2211 0.7196
0.7196 0.9204 0.9204 0.9988 0.8283 0.8283 0.6942 0.6942 0.4103 0.3492
0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.35591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27684061
PAW double counting = 34849.37113447 -34179.88054985
entropy T*S EENTRO = -0.04309481
eigenvalues EBANDS = -2592.55389117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94633918 eV
energy without entropy = -443.90324437 energy(sigma->0) = -443.93197425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1043911E-03 (-0.2312585E-05)
number of electron 326.0000021 magnetization
augmentation part 9.1644026 magnetization
Broyden mixing:
rms(total) = 0.96049E-03 rms(broyden)= 0.95821E-03
rms(prec ) = 0.10270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
6.3551 2.9726 2.3128 2.2454 2.2454 1.3273 1.3273 1.0575 1.0575 0.7196
0.7196 0.9080 0.9080 0.9577 0.9577 0.8624 0.8624 0.6959 0.6959 0.2630
0.3492 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.33775550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27514979
PAW double counting = 34848.79805077 -34179.30635757
entropy T*S EENTRO = -0.04312655
eigenvalues EBANDS = -2592.57153656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94644358 eV
energy without entropy = -443.90331702 energy(sigma->0) = -443.93206806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1570858E-04 (-0.4279259E-06)
number of electron 326.0000021 magnetization
augmentation part 9.1649331 magnetization
Broyden mixing:
rms(total) = 0.80740E-03 rms(broyden)= 0.80020E-03
rms(prec ) = 0.87870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
6.6477 3.0453 2.3231 2.3231 2.1958 1.4092 1.4092 1.1290 1.1290 0.7196
0.7196 0.9209 0.9209 1.0446 1.0446 0.8948 0.8948 0.8349 0.6948 0.6948
0.2630 0.4103 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.33920879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27479889
PAW double counting = 34848.52125624 -34179.02925117
entropy T*S EENTRO = -0.04331073
eigenvalues EBANDS = -2592.56987577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94645928 eV
energy without entropy = -443.90314855 energy(sigma->0) = -443.93202237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2026655E-04 (-0.6462968E-06)
number of electron 326.0000021 magnetization
augmentation part 9.1652175 magnetization
Broyden mixing:
rms(total) = 0.12870E-02 rms(broyden)= 0.12844E-02
rms(prec ) = 0.14238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
7.2893 3.1453 2.5802 2.2909 2.2909 1.5023 1.5023 1.0531 1.0531 1.0800
1.0800 0.7196 0.7196 0.9217 0.9217 0.2630 0.3492 0.4103 0.6951 0.6951
0.9253 0.9253 0.8920 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.33693262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27451157
PAW double counting = 34848.13075998 -34178.63841098
entropy T*S EENTRO = -0.04340342
eigenvalues EBANDS = -2592.57213614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94647955 eV
energy without entropy = -443.90307613 energy(sigma->0) = -443.93201174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1521885E-04 (-0.1348521E-06)
number of electron 326.0000021 magnetization
augmentation part 9.1644356 magnetization
Broyden mixing:
rms(total) = 0.57380E-03 rms(broyden)= 0.55008E-03
rms(prec ) = 0.61545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
7.3452 3.3860 2.5721 2.3215 2.3215 1.5231 1.5231 1.1000 1.1000 1.1758
1.1758 0.7196 0.7196 0.9183 0.9183 0.2630 0.3492 0.4103 1.0063 1.0063
0.8695 0.8695 0.8388 0.6944 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.32796520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27452835
PAW double counting = 34848.30554849 -34178.81318801
entropy T*S EENTRO = -0.04313849
eigenvalues EBANDS = -2592.58141195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94649477 eV
energy without entropy = -443.90335628 energy(sigma->0) = -443.93211527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1127407E-04 (-0.9198093E-07)
number of electron 326.0000021 magnetization
augmentation part 9.1644128 magnetization
Broyden mixing:
rms(total) = 0.59323E-03 rms(broyden)= 0.59221E-03
rms(prec ) = 0.65653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
7.4120 3.4025 2.6547 2.3199 2.3199 1.6692 1.0860 1.0860 1.2993 1.2993
0.7196 0.7196 1.0715 1.0715 0.2630 0.3492 0.4103 0.9189 0.9189 0.9740
0.9740 0.6951 0.6951 0.9176 0.9176 0.7894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.32958555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27450161
PAW double counting = 34848.19289602 -34178.70064609
entropy T*S EENTRO = -0.04313747
eigenvalues EBANDS = -2592.57966660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94650604 eV
energy without entropy = -443.90336857 energy(sigma->0) = -443.93212689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4876849E-05 (-0.2987434E-07)
number of electron 326.0000021 magnetization
augmentation part 9.1644128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22421.35725784
-Hartree energ DENC = -37114.33223418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27454446
PAW double counting = 34848.03805585 -34178.54573784
entropy T*S EENTRO = -0.04319271
eigenvalues EBANDS = -2592.57707855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94651092 eV
energy without entropy = -443.90331821 energy(sigma->0) = -443.93211335
--------------------------------------------------------------------------------------------------------
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 -89.8032 2 -89.8330 3 -89.8038 4 -89.8096 5 -89.9436
6 -89.9536 7 -89.6835 8 -90.1491 9 -89.6894 10 -90.1415
11 -90.4026 12 -89.7794 13 -89.8139 14 -89.7860 15 -89.8562
16 -89.9437 17 -89.9442 18 -89.7823 19 -90.1368 20 -89.7820
21 -90.1454 22 -89.8015 23 -89.8456 24 -89.8022 25 -89.7997
26 -90.0386 27 -89.9403 28 -89.6559 29 -90.1512 30 -89.6745
31 -90.1425 32 -89.7833 33 -89.8140 34 -89.7862 35 -89.8563
36 -89.9016 37 -90.0513 38 -89.8086 39 -90.1361 40 -89.8201
41 -90.1479 42 -90.3000 43 -76.5020 44 -76.7591 45 -76.9273
46 -76.9310 47 -76.6680 48 -76.5158 49 -76.9296 50 -76.9287
51 -76.4668 52 -76.7167 53 -76.9240 54 -76.9288 55 -76.7273
56 -76.5326 57 -76.9302 58 -76.9260 59 -39.9697 60 -40.2322
61 -40.2645 62 -39.8814 63 -40.2569 64 -40.2605 65 -40.2362
66 -40.2723 67 -39.8793 68 -40.2397 69 -40.2603 70 -39.9013
71 -40.2627 72 -40.2321 73 -37.6068 74 -67.9437 75 -80.6697
76 -80.4263 77 -80.3620 78 -80.8816 79 -78.6437 80 -78.3884
E-fermi : -0.8401 XC(G=0): -5.5513 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1148 2.00000
2 -24.9630 2.00000
3 -24.4726 2.00000
4 -24.3905 2.00000
5 -22.0796 2.00000
6 -21.6698 2.00000
7 -21.6264 2.00000
8 -21.5423 2.00000
9 -21.1379 2.00000
10 -21.1376 2.00000
11 -21.1350 2.00000
12 -21.1326 2.00000
13 -20.9713 2.00000
14 -20.9307 2.00000
15 -20.7994 2.00000
16 -20.7143 2.00000
17 -20.6978 2.00000
18 -20.6372 2.00000
19 -20.6152 2.00000
20 -20.5053 2.00000
21 -20.4504 2.00000
22 -20.3789 2.00000
23 -16.0358 2.00000
24 -12.3193 2.00000
25 -11.6357 2.00000
26 -11.3199 2.00000
27 -11.2445 2.00000
28 -10.9003 2.00000
29 -10.8791 2.00000
30 -10.6890 2.00000
31 -10.5671 2.00000
32 -10.3928 2.00000
33 -10.3808 2.00000
34 -10.2760 2.00000
35 -10.2624 2.00000
36 -10.1713 2.00000
37 -10.1598 2.00000
38 -10.0451 2.00000
39 -10.0079 2.00000
40 -9.9973 2.00000
41 -9.6730 2.00000
42 -9.6419 2.00000
43 -9.5974 2.00000
44 -9.5801 2.00000
45 -9.4632 2.00000
46 -9.3622 2.00000
47 -9.2650 2.00000
48 -9.1190 2.00000
49 -9.0367 2.00000
50 -8.8294 2.00000
51 -8.8102 2.00000
52 -8.6608 2.00000
53 -8.6299 2.00000
54 -8.4317 2.00000
55 -8.2861 2.00000
56 -8.0801 2.00000
57 -8.0032 2.00000
58 -7.9044 2.00000
59 -7.7630 2.00000
60 -7.7480 2.00000
61 -7.6339 2.00000
62 -7.5918 2.00000
63 -7.5299 2.00000
64 -7.4815 2.00000
65 -7.0859 2.00000
66 -7.0082 2.00000
67 -6.9660 2.00000
68 -6.9432 2.00000
69 -6.9137 2.00000
70 -6.8515 2.00000
71 -6.8361 2.00000
72 -6.7862 2.00000
73 -6.7202 2.00000
74 -6.6592 2.00000
75 -6.6188 2.00000
76 -6.5822 2.00000
77 -6.4581 2.00000
78 -6.3058 2.00000
79 -6.2354 2.00000
80 -6.1883 2.00000
81 -5.9215 2.00000
82 -5.7965 2.00000
83 -5.7364 2.00000
84 -5.6763 2.00000
85 -5.6556 2.00000
86 -5.6511 2.00000
87 -5.5746 2.00000
88 -5.5497 2.00000
89 -5.5101 2.00000
90 -5.4343 2.00000
91 -5.3043 2.00000
92 -5.2743 2.00000
93 -5.1398 2.00000
94 -5.0719 2.00000
95 -5.0091 2.00000
96 -4.9560 2.00000
97 -4.9528 2.00000
98 -4.9220 2.00000
99 -4.8565 2.00000
100 -4.8137 2.00000
101 -4.7277 2.00000
102 -4.7136 2.00000
103 -4.6625 2.00000
104 -4.6502 2.00000
105 -4.6239 2.00000
106 -4.5950 2.00000
107 -4.5882 2.00000
108 -4.5208 2.00000
109 -4.5002 2.00000
110 -4.4495 2.00000
111 -4.4417 2.00000
112 -4.4025 2.00000
113 -4.3909 2.00000
114 -4.3435 2.00000
115 -4.3347 2.00000
116 -4.3124 2.00000
117 -4.1764 2.00000
118 -4.1435 2.00000
119 -4.0759 2.00000
120 -4.0695 2.00000
121 -4.0228 2.00000
122 -3.9929 2.00000
123 -3.9613 2.00000
124 -3.7207 2.00000
125 -3.6791 2.00000
126 -3.6744 2.00000
127 -3.6595 2.00000
128 -3.5556 2.00000
129 -3.4952 2.00000
130 -3.4493 2.00000
131 -3.4349 2.00000
132 -3.4139 2.00000
133 -3.4019 2.00000
134 -3.1523 2.00000
135 -3.1135 2.00000
136 -2.7790 2.00000
137 -2.6181 2.00000
138 -2.5969 2.00000
139 -2.5818 2.00000
140 -2.4985 2.00000
141 -2.4098 2.00000
142 -2.3324 2.00000
143 -2.2866 2.00000
144 -2.2763 2.00000
145 -2.2648 2.00000
146 -2.2474 2.00000
147 -2.2048 2.00000
148 -2.1926 2.00000
149 -2.1751 2.00000
150 -2.1236 2.00000
151 -2.0532 2.00000
152 -2.0150 2.00000
153 -1.9205 2.00000
154 -1.9043 2.00000
155 -1.7656 2.00000
156 -1.7053 2.00000
157 -1.6374 2.00000
158 -1.5954 2.00000
159 -1.4022 2.00052
160 -1.3026 2.00514
161 -1.1135 2.06581
162 -0.9174 1.60282
163 -0.8015 0.67948
164 -0.5994 -0.07078
165 0.3521 -0.00000
166 0.6745 -0.00000
167 0.6818 -0.00000
168 0.7415 -0.00000
169 0.7482 -0.00000
170 0.7509 -0.00000
171 0.9311 -0.00000
172 0.9575 -0.00000
173 1.0021 -0.00000
174 1.0392 -0.00000
175 1.0974 -0.00000
176 1.2451 -0.00000
177 1.2630 -0.00000
178 1.4120 -0.00000
179 1.6061 -0.00000
180 1.6467 -0.00000
181 1.7481 -0.00000
182 1.7520 -0.00000
183 2.1133 -0.00000
184 2.1201 -0.00000
185 2.1827 -0.00000
186 2.2578 -0.00000
187 2.2899 -0.00000
188 2.3237 -0.00000
189 2.4429 -0.00000
190 2.4801 -0.00000
191 2.5020 -0.00000
192 2.5262 -0.00000
193 2.5609 -0.00000
194 2.5912 -0.00000
195 2.6170 -0.00000
196 2.8492 -0.00000
197 2.8539 -0.00000
198 2.9180 -0.00000
199 3.0362 -0.00000
200 3.1912 -0.00000
201 3.2135 -0.00000
202 3.2201 -0.00000
203 3.2396 -0.00000
204 3.2480 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1133 2.00000
2 -24.9633 2.00000
3 -24.4719 2.00000
4 -24.3901 2.00000
5 -22.0793 2.00000
6 -21.5125 2.00000
7 -21.5107 2.00000
8 -21.4794 2.00000
9 -21.4775 2.00000
10 -21.3866 2.00000
11 -21.3486 2.00000
12 -20.8187 2.00000
13 -20.8164 2.00000
14 -20.7931 2.00000
15 -20.7791 2.00000
16 -20.7765 2.00000
17 -20.7247 2.00000
18 -20.6168 2.00000
19 -20.5612 2.00000
20 -20.5398 2.00000
21 -20.4836 2.00000
22 -20.4494 2.00000
23 -16.0351 2.00000
24 -11.7907 2.00000
25 -11.7860 2.00000
26 -11.1619 2.00000
27 -11.1493 2.00000
28 -10.9328 2.00000
29 -10.8994 2.00000
30 -10.7844 2.00000
31 -10.7780 2.00000
32 -10.6882 2.00000
33 -10.5896 2.00000
34 -10.5114 2.00000
35 -10.4820 2.00000
36 -10.3056 2.00000
37 -10.2583 2.00000
38 -10.2477 2.00000
39 -10.2148 2.00000
40 -9.6959 2.00000
41 -9.6851 2.00000
42 -9.6498 2.00000
43 -9.5496 2.00000
44 -9.5293 2.00000
45 -9.4242 2.00000
46 -9.3589 2.00000
47 -9.3539 2.00000
48 -9.3509 2.00000
49 -9.2904 2.00000
50 -8.6502 2.00000
51 -8.6317 2.00000
52 -8.6050 2.00000
53 -8.4216 2.00000
54 -8.4143 2.00000
55 -8.3302 2.00000
56 -8.2270 2.00000
57 -8.0164 2.00000
58 -7.8621 2.00000
59 -7.7255 2.00000
60 -7.4994 2.00000
61 -7.4910 2.00000
62 -7.4273 2.00000
63 -7.3957 2.00000
64 -7.2950 2.00000
65 -7.2581 2.00000
66 -7.0218 2.00000
67 -6.9014 2.00000
68 -6.8405 2.00000
69 -6.8058 2.00000
70 -6.6873 2.00000
71 -6.6353 2.00000
72 -6.5830 2.00000
73 -6.5182 2.00000
74 -6.4425 2.00000
75 -6.3181 2.00000
76 -6.0268 2.00000
77 -5.9807 2.00000
78 -5.9287 2.00000
79 -5.8886 2.00000
80 -5.8323 2.00000
81 -5.7787 2.00000
82 -5.7612 2.00000
83 -5.6384 2.00000
84 -5.6026 2.00000
85 -5.5676 2.00000
86 -5.5227 2.00000
87 -5.4424 2.00000
88 -5.4098 2.00000
89 -5.3737 2.00000
90 -5.3376 2.00000
91 -5.3289 2.00000
92 -5.2885 2.00000
93 -5.2194 2.00000
94 -5.1751 2.00000
95 -5.1425 2.00000
96 -5.0901 2.00000
97 -4.9685 2.00000
98 -4.9435 2.00000
99 -4.9231 2.00000
100 -4.9050 2.00000
101 -4.8522 2.00000
102 -4.8479 2.00000
103 -4.8273 2.00000
104 -4.7809 2.00000
105 -4.7000 2.00000
106 -4.6400 2.00000
107 -4.6243 2.00000
108 -4.5953 2.00000
109 -4.5192 2.00000
110 -4.5009 2.00000
111 -4.4653 2.00000
112 -4.4246 2.00000
113 -4.3950 2.00000
114 -4.3858 2.00000
115 -4.2877 2.00000
116 -4.2671 2.00000
117 -4.2388 2.00000
118 -4.2095 2.00000
119 -4.1592 2.00000
120 -4.1265 2.00000
121 -4.0178 2.00000
122 -4.0076 2.00000
123 -3.9262 2.00000
124 -3.8869 2.00000
125 -3.8564 2.00000
126 -3.8118 2.00000
127 -3.7800 2.00000
128 -3.7666 2.00000
129 -3.6335 2.00000
130 -3.5991 2.00000
131 -3.3924 2.00000
132 -3.3755 2.00000
133 -3.3052 2.00000
134 -3.2942 2.00000
135 -3.2127 2.00000
136 -3.2097 2.00000
137 -3.0495 2.00000
138 -3.0388 2.00000
139 -3.0335 2.00000
140 -2.9801 2.00000
141 -2.8555 2.00000
142 -2.8277 2.00000
143 -2.7771 2.00000
144 -2.6334 2.00000
145 -2.6117 2.00000
146 -2.5475 2.00000
147 -2.3229 2.00000
148 -2.2907 2.00000
149 -2.2875 2.00000
150 -2.1772 2.00000
151 -2.1683 2.00000
152 -2.1159 2.00000
153 -2.1047 2.00000
154 -1.9977 2.00000
155 -1.9937 2.00000
156 -1.8714 2.00000
157 -1.8627 2.00000
158 -1.8012 2.00000
159 -1.7788 2.00000
160 -1.6704 2.00000
161 -1.6437 2.00000
162 -1.6344 2.00000
163 -1.2908 2.00649
164 -0.8003 0.67011
165 0.4188 -0.00000
166 0.4312 -0.00000
167 0.8892 -0.00000
168 0.8951 -0.00000
169 1.5920 -0.00000
170 1.6089 -0.00000
171 1.6615 -0.00000
172 1.6643 -0.00000
173 1.6764 -0.00000
174 1.7023 -0.00000
175 1.8340 -0.00000
176 1.8356 -0.00000
177 2.0264 -0.00000
178 2.0393 -0.00000
179 2.2455 -0.00000
180 2.2596 -0.00000
181 2.2936 -0.00000
182 2.2994 -0.00000
183 2.4085 -0.00000
184 2.4150 -0.00000
185 2.4305 -0.00000
186 2.4362 -0.00000
187 2.4497 -0.00000
188 2.4601 -0.00000
189 2.6466 -0.00000
190 2.6493 -0.00000
191 2.6755 -0.00000
192 2.7015 -0.00000
193 2.8563 -0.00000
194 2.8766 -0.00000
195 3.3767 -0.00000
196 3.3780 -0.00000
197 3.4647 -0.00000
198 3.4674 -0.00000
199 3.5375 -0.00000
200 3.5520 -0.00000
201 3.5619 -0.00000
202 3.5749 -0.00000
203 3.6658 -0.00000
204 3.6865 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1142 2.00000
2 -24.9624 2.00000
3 -24.4722 2.00000
4 -24.3903 2.00000
5 -22.0793 2.00000
6 -21.6532 2.00000
7 -21.6438 2.00000
8 -21.5420 2.00000
9 -21.1375 2.00000
10 -21.1368 2.00000
11 -21.1357 2.00000
12 -21.1328 2.00000
13 -20.9713 2.00000
14 -20.9307 2.00000
15 -20.8031 2.00000
16 -20.7113 2.00000
17 -20.6752 2.00000
18 -20.6580 2.00000
19 -20.6167 2.00000
20 -20.4976 2.00000
21 -20.4497 2.00000
22 -20.3836 2.00000
23 -16.0358 2.00000
24 -12.0724 2.00000
25 -12.0368 2.00000
26 -11.4254 2.00000
27 -11.3821 2.00000
28 -10.7864 2.00000
29 -10.7325 2.00000
30 -10.3938 2.00000
31 -10.3435 2.00000
32 -10.2971 2.00000
33 -10.2942 2.00000
34 -10.2262 2.00000
35 -10.1518 2.00000
36 -10.1429 2.00000
37 -10.1205 2.00000
38 -10.0957 2.00000
39 -10.0449 2.00000
40 -10.0185 2.00000
41 -10.0054 2.00000
42 -9.6943 2.00000
43 -9.6691 2.00000
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45 -9.6007 2.00000
46 -9.3578 2.00000
47 -9.2942 2.00000
48 -9.2542 2.00000
49 -9.2062 2.00000
50 -8.7935 2.00000
51 -8.7553 2.00000
52 -8.7316 2.00000
53 -8.7062 2.00000
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soft charge-density along one line, 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 28350.12855-33783.61571 27854.77884 100.94234 -76.41580 -79.09341
Hartree 32781.25715-27494.53433 31827.69237 81.22572 -81.27557 -57.85564
E(xc) -1327.74966 -1329.21983 -1327.28446 0.16452 -0.08604 -0.12584
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augment -24.46797 -18.73436 -26.12418 2.00540 -2.01421 3.75487
Kinetic 4562.54192 4549.99137 4505.33415 17.25176 -10.81920 7.75980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4207990 -17.5882756 -19.4951136 0.8916488 -1.9865193 -0.8460454
in kB -4.1293327 -13.3979955 -14.8505430 0.6792199 -1.5132454 -0.6444812
external PRESSURE = -10.7926237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.647E+01 0.195E-04 -.771E-03 -.470E-03
-.301E+01 -.431E+03 0.947E+01 0.256E+02 0.452E+03 -.161E+02 -.225E+02 -.210E+02 0.660E+01 0.909E-05 0.140E-02 0.212E-03
-.184E+02 -.347E+03 -.810E+02 0.493E+02 0.353E+03 0.762E+02 -.312E+02 -.433E+01 0.434E+01 -.179E-03 0.217E-02 -.798E-03
0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.209E+02 0.639E+01 0.192E-04 -.109E-02 -.538E-04
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.206E+02 -.594E+01 0.302E-04 -.545E-03 0.389E-03
0.425E+02 -.318E+03 0.511E+02 -.712E+02 0.319E+03 -.311E+02 0.286E+02 -.132E+01 -.200E+02 -.311E-04 0.213E-02 0.328E-03
-.468E+02 -.442E+03 -.240E+02 0.690E+02 0.463E+03 0.298E+02 -.222E+02 -.210E+02 -.576E+01 -.990E-04 0.142E-02 0.317E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.618E+01 0.221E-05 -.273E-03 0.122E-03
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.647E+01 0.884E-06 -.802E-03 -.467E-03
-.454E+02 -.449E+03 0.636E+01 0.680E+02 0.470E+03 -.131E+02 -.226E+02 -.212E+02 0.677E+01 -.248E-03 0.122E-02 0.138E-03
-.317E+01 -.203E+03 -.119E+02 0.114E+01 0.199E+03 -.574E+01 0.209E+01 0.379E+01 0.176E+02 0.289E-04 0.225E-02 -.691E-03
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.641E+01 -.289E-05 -.107E-02 -.543E-04
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 0.144E-04 -.563E-03 0.392E-03
0.404E+02 -.863E+02 0.310E+02 -.456E+02 0.872E+02 -.356E+02 0.513E+01 -.951E+00 0.451E+01 0.789E-04 0.194E-03 0.127E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.827E+00 -.466E+01 0.205E-04 -.736E-04 0.593E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.872E+00 0.470E+01 0.344E-04 -.168E-03 -.881E-04
0.415E+02 -.854E+02 -.291E+02 -.466E+02 0.865E+02 0.336E+02 0.510E+01 -.108E+01 -.446E+01 -.109E-03 0.235E-03 0.157E-03
0.430E+02 -.120E+03 -.268E+01 -.479E+02 0.125E+03 0.749E+00 0.508E+01 -.559E+01 0.224E+01 -.972E-04 0.482E-03 -.162E-03
-.416E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.863E+00 -.470E+01 0.272E-04 -.181E-03 -.195E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.864E+00 0.465E+01 0.273E-04 -.890E-04 0.402E-04
-.358E+02 -.115E+03 0.215E+02 0.415E+02 0.121E+03 -.215E+02 -.565E+01 -.574E+01 -.117E-01 -.570E-04 0.356E-03 0.751E-04
0.375E+02 -.828E+02 0.294E+02 -.426E+02 0.837E+02 -.338E+02 0.514E+01 -.968E+00 0.440E+01 0.657E-04 0.237E-03 0.113E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.833E+00 -.468E+01 0.213E-04 -.791E-04 0.577E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.871E+00 0.470E+01 0.267E-04 -.170E-03 -.853E-04
0.348E+02 -.848E+02 -.335E+02 -.399E+02 0.858E+02 0.380E+02 0.507E+01 -.974E+00 -.447E+01 -.178E-03 0.231E-03 0.168E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.255E-04 -.185E-03 -.218E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.839E+00 0.465E+01 0.330E-04 -.915E-04 0.310E-04
0.150E+02 -.131E+03 -.183E+02 -.152E+02 0.136E+03 0.184E+02 0.150E+00 -.573E+01 -.369E-01 0.251E-03 0.110E-02 -.338E-03
0.237E+02 -.469E+03 -.334E+02 -.252E+02 0.469E+03 0.353E+02 0.146E+01 -.396E+00 -.166E+01 0.421E-03 0.369E-02 -.687E-03
-.208E+03 -.751E+03 -.641E+02 0.250E+03 0.765E+03 0.575E+02 -.417E+02 -.132E+02 0.660E+01 -.215E-03 0.336E-02 -.128E-02
-.167E+02 -.755E+03 0.342E+03 0.232E+02 0.772E+03 -.386E+03 -.637E+01 -.172E+02 0.444E+02 0.877E-03 0.318E-02 0.152E-02
0.469E+02 -.782E+03 -.333E+03 -.576E+02 0.798E+03 0.377E+03 0.109E+02 -.166E+02 -.433E+02 -.165E-03 0.296E-02 -.137E-02
0.195E+03 -.739E+03 0.426E+02 -.233E+03 0.751E+03 -.343E+02 0.384E+02 -.111E+02 -.849E+01 0.618E-05 0.312E-02 0.555E-03
0.113E+03 -.825E+03 -.159E+03 -.116E+03 0.836E+03 0.163E+03 0.355E+01 -.111E+02 -.473E+01 0.291E-02 -.842E-03 -.360E-02
-.173E+03 -.756E+03 0.246E+03 0.179E+03 0.758E+03 -.253E+03 -.539E+01 -.357E+00 0.685E+01 -.198E-02 0.255E-02 0.352E-02
-----------------------------------------------------------------------------------------------
-.748E+02 0.115E+02 0.132E+02 0.114E-12 0.318E-11 -.284E-13 0.748E+02 -.115E+02 -.132E+02 0.207E-02 0.322E-01 -.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50098 7.77749 0.68185 -0.003014 0.000870 0.016497
6.50415 9.75374 4.81870 -0.009696 0.004691 -0.016169
0.75296 7.77513 2.09232 -0.001502 0.000092 -0.018392
0.75483 9.70356 3.44470 -0.002713 -0.008246 0.012946
6.56075 13.71421 4.73044 -0.039696 -0.096203 -0.061751
0.79185 13.60733 3.32769 0.030086 0.035374 0.081527
6.50086 11.60715 0.71131 0.027043 -0.013961 -0.002846
6.47379 5.80648 4.79191 0.002375 0.000211 -0.008819
0.75987 11.60650 2.08965 0.016201 0.001273 -0.005875
0.72573 5.78856 3.40234 0.000341 -0.002345 0.008681
2.58346 16.67778 5.71571 -0.323454 -0.430440 -0.247938
6.50299 7.79179 6.11656 0.002825 -0.002014 0.017670
6.50678 9.71624 10.17647 0.000853 -0.017011 -0.013465
0.75499 7.80316 7.52003 0.002302 -0.013898 -0.022656
0.76204 9.78038 8.80336 -0.003185 -0.009979 0.031180
6.50342 13.59645 10.29662 0.062246 0.071708 -0.113793
0.75434 13.71502 8.91907 0.019867 -0.521748 0.238658
6.51444 11.75143 6.08855 0.000693 0.006135 0.006248
6.47401 5.78683 10.21661 0.004238 -0.000291 -0.008533
0.76030 11.76267 7.50144 -0.004379 0.158621 0.087596
0.72700 5.81021 8.83077 0.002377 -0.012158 0.008708
2.66861 7.77706 0.68266 0.003122 -0.000747 0.012539
2.67452 9.74387 4.81284 0.003068 0.034296 -0.010689
4.58511 7.77797 2.09122 0.000291 0.000419 -0.016375
4.59169 9.70656 3.44356 -0.000662 -0.028931 0.019034
2.71049 13.67670 4.70827 0.060106 0.119139 0.041017
4.64345 13.63746 3.34532 -0.028443 0.019355 0.060040
2.68733 11.60542 0.72234 -0.012402 -0.003409 -0.010869
2.64208 5.80092 4.79063 0.003087 -0.001701 -0.009078
4.60115 11.62511 2.11431 0.000611 -0.030303 -0.040762
4.55808 5.79092 3.40171 0.003907 -0.000437 0.010118
2.66885 7.78516 6.11599 0.004967 0.003582 0.016681
2.67825 9.71717 10.18070 -0.001553 -0.004492 -0.005520
4.58592 7.79638 7.51598 0.001905 0.000453 -0.018801
4.59232 9.76998 8.80219 -0.001814 0.011183 0.017073
2.68038 13.59140 10.30840 -0.101639 0.017047 -0.065985
4.58140 13.68508 8.91111 -0.040391 -0.100593 0.054366
2.68152 11.73279 6.09755 -0.022343 0.104676 -0.007039
2.64195 5.78657 10.21774 0.002379 -0.003514 -0.007080
4.59921 11.75553 7.50255 -0.005061 0.034242 0.017093
4.55765 5.80596 8.83093 0.001384 -0.005253 0.007974
4.59702 16.71633 8.03689 -0.029129 -0.222097 0.174025
2.73365 15.03731 5.63672 0.004728 -0.002399 -0.003074
0.85759 14.92926 2.29128 0.009767 0.021107 0.012455
2.55808 4.50330 5.86509 0.001043 -0.003883 0.002812
0.64048 4.48040 2.34032 0.000975 -0.005555 -0.002025
2.77159 14.91151 0.50293 0.052454 0.004293 0.000248
0.94395 15.14398 8.17308 -0.237901 0.874558 -0.453360
2.55701 4.48129 0.44575 0.000594 -0.006900 0.000919
0.64275 4.52301 7.74385 0.000489 -0.009916 -0.003765
6.53060 15.05520 5.68981 -0.015203 0.014509 0.043426
4.70831 14.93370 2.27947 0.021791 0.005426 0.033444
6.38885 4.51075 5.86851 0.000695 -0.005555 0.002287
4.47428 4.48313 2.33918 0.000686 -0.004647 -0.000481
6.60687 14.92662 0.48048 0.002682 0.002620 0.001111
4.54621 15.07305 8.04610 0.049246 0.027106 -0.012219
6.38975 4.48201 0.44521 0.000902 -0.004890 0.000113
4.47315 4.51739 7.74576 0.001291 -0.007195 -0.002657
0.09380 15.03267 1.63986 -0.026584 -0.008940 -0.017509
7.14952 4.42572 6.52033 0.002309 -0.000859 -0.000725
1.39951 4.38987 1.68914 0.001182 -0.000866 -0.000874
2.00788 15.03281 1.15199 -0.012400 -0.002076 0.008635
0.28002 15.82404 7.89967 0.245154 -0.512971 0.304045
7.14810 4.39257 1.09764 0.001220 -0.001199 -0.001929
1.40464 4.43249 7.09438 0.001577 -0.003649 -0.001235
7.23786 15.73478 5.67042 -0.009545 0.055768 -0.074828
3.93515 15.03970 1.63691 -0.027377 -0.001661 0.014824
3.31773 4.41770 6.51764 0.003681 -0.000139 -0.001138
5.23266 4.39264 1.68704 0.000840 0.000988 0.001804
5.84441 15.03443 1.13484 -0.041792 0.044572 0.043025
3.31611 4.39147 1.09704 0.000737 0.000550 -0.000469
5.23466 4.43045 7.09513 0.002080 -0.003752 -0.000552
3.46878 18.41191 6.95312 -0.059950 -0.416807 0.102181
3.50513 17.33550 6.93481 -0.067454 -0.089480 0.177513
6.15386 17.08224 7.81854 -0.141997 0.006216 -0.004328
2.78181 17.20104 4.21523 0.034042 0.040815 0.294881
4.26052 17.23623 9.51006 0.138245 -0.001675 0.047479
0.99513 16.92327 6.00195 0.070162 0.032528 -0.216333
3.34140 19.96980 7.13006 0.433579 -0.188002 -0.587420
4.37178 19.30687 5.70647 -0.067146 1.058364 0.066486
-----------------------------------------------------------------------------------
total drift: 0.004705 0.006785 0.018487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9465109200 eV
energy without entropy= -443.9033182137 energy(sigma->0) = -443.93211335
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.167 1.795
6 0.710 0.926 0.152 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.772
11 0.628 0.944 0.471 2.042
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.712 0.924 0.152 1.788
17 0.705 0.922 0.178 1.805
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.703 0.913 0.168 1.784
27 0.711 0.921 0.152 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.787
37 0.703 0.917 0.173 1.793
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.953 0.483 2.064
43 1.236 2.969 0.005 4.210
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.240 2.956 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.975 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
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 0.136 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 0.132 0.004 0.000 0.137
74 0.964 2.266 0.008 3.238
75 1.472 3.752 0.005 5.229
76 1.475 3.746 0.006 5.226
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.230
79 1.498 3.569 0.002 5.068
80 1.499 3.564 0.001 5.065
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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): 831.762
User time (sec): 829.731
System time (sec): 2.032
Elapsed time (sec): 832.226
Maximum memory used (kb): 1607932.
Average memory used (kb): N/A
Minor page faults: 188201
Major page faults: 0
Voluntary context switches: 10546