./iterations/neb0_image07_iter67_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 23:11:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.105 0.543 0.827- 48 1.64 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.63 27 2.37 6 2.38 38 2.40
27 0.609 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 27 2.36 28 2.36 7 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 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 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.229 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 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.368 0.597 0.513- 26 1.63 11 1.67
44 0.110 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.144 0.600 0.764- 63 0.99 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.050 0.620 0.721- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 0.623 0.515- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.756 0.661- 79 0.96
74 0.442 0.687 0.649- 42 1.71 11 1.74
75 0.790 0.679 0.715- 42 1.60
76 0.303 0.681 0.378- 11 1.61
77 0.545 0.681 0.879- 42 1.59
78 0.138 0.667 0.563- 11 1.67
79 0.429 0.794 0.665- 73 0.96
80 0.573 0.685 0.489- 11 1.86
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)
0.849246210 0.307587950 0.063136890
0.849635760 0.385254240 0.444925990
0.099323100 0.307435310 0.193229000
0.099589030 0.383621460 0.318503270
0.857914980 0.540720370 0.438438870
0.105005400 0.538156430 0.307434690
0.852442000 0.459057190 0.064490470
0.845400140 0.229648860 0.442244140
0.100596220 0.458871790 0.194164650
0.095307350 0.228935710 0.314007270
0.345975170 0.662081680 0.517060460
0.849477890 0.307908050 0.564907960
0.850606380 0.384134340 0.938796150
0.099713410 0.309059800 0.694062450
0.100167320 0.387546440 0.811564340
0.850696390 0.538027920 0.948745360
0.105353240 0.542546530 0.827336240
0.850939430 0.463837510 0.563144180
0.845454970 0.228908200 0.942673110
0.099948010 0.466758250 0.694002360
0.095686850 0.230088010 0.814761110
0.349052180 0.307408850 0.063012190
0.349355020 0.386389750 0.445022380
0.598901960 0.307773960 0.193347520
0.599646930 0.384015490 0.318602360
0.357968790 0.541998150 0.434244640
0.609453130 0.538305090 0.307289380
0.351890090 0.457998420 0.068219420
0.345294640 0.229905750 0.442080060
0.603984880 0.459002240 0.193239690
0.595344390 0.229171270 0.313994710
0.348937860 0.308523490 0.563993670
0.349420700 0.384000000 0.939430170
0.598770750 0.308252050 0.693472110
0.599653960 0.386196450 0.812509600
0.352219380 0.536191770 0.953711040
0.598496010 0.539837660 0.824251370
0.349255850 0.465193680 0.563272450
0.345495330 0.228824880 0.942794770
0.599795920 0.464495880 0.692425290
0.595317830 0.229557010 0.814636400
0.595233870 0.660010040 0.744386760
0.368317520 0.596628720 0.513198280
0.110248210 0.589862890 0.210884800
0.334579980 0.178518200 0.540898550
0.084325960 0.177210760 0.216117170
0.365281220 0.588637580 0.048212250
0.144027370 0.600141150 0.763911880
0.334332470 0.177247140 0.041029740
0.084572250 0.179261840 0.714375920
0.863233480 0.591668590 0.533204600
0.615045930 0.590651260 0.212542730
0.834375140 0.178243770 0.541028820
0.584569780 0.177484930 0.215958460
0.860380760 0.590118960 0.044744930
0.596843320 0.595424080 0.745468160
0.834479810 0.177276160 0.040820600
0.584618270 0.178597090 0.714631590
0.010683060 0.593105700 0.150221300
0.933473380 0.175092000 0.601337610
0.183157830 0.173713670 0.155821000
0.263531920 0.594132430 0.105701610
0.050488090 0.619739920 0.721190530
0.933359020 0.173799390 0.101077860
0.183939980 0.175665910 0.654403820
0.935414590 0.622838540 0.514711940
0.513607450 0.594083220 0.153089700
0.433784990 0.174896460 0.600932690
0.683436730 0.174013720 0.155667210
0.760743530 0.594411900 0.105081860
0.433270350 0.173857650 0.101272600
0.683836630 0.175239650 0.654438440
0.431294790 0.756018590 0.661173420
0.442398950 0.687401290 0.649371630
0.789981880 0.678729870 0.714756750
0.303086010 0.680884890 0.378402740
0.545309990 0.680549630 0.878898050
0.138260580 0.667013220 0.563464730
0.428829120 0.793957200 0.665401710
0.572953640 0.685078400 0.489240650
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)
0.84924621 0.30758795 0.06313689
0.84963576 0.38525424 0.44492599
0.09932310 0.30743531 0.19322900
0.09958903 0.38362146 0.31850327
0.85791498 0.54072037 0.43843887
0.10500540 0.53815643 0.30743469
0.85244200 0.45905719 0.06449047
0.84540014 0.22964886 0.44224414
0.10059622 0.45887179 0.19416465
0.09530735 0.22893571 0.31400727
0.34597517 0.66208168 0.51706046
0.84947789 0.30790805 0.56490796
0.85060638 0.38413434 0.93879615
0.09971341 0.30905980 0.69406245
0.10016732 0.38754644 0.81156434
0.85069639 0.53802792 0.94874536
0.10535324 0.54254653 0.82733624
0.85093943 0.46383751 0.56314418
0.84545497 0.22890820 0.94267311
0.09994801 0.46675825 0.69400236
0.09568685 0.23008801 0.81476111
0.34905218 0.30740885 0.06301219
0.34935502 0.38638975 0.44502238
0.59890196 0.30777396 0.19334752
0.59964693 0.38401549 0.31860236
0.35796879 0.54199815 0.43424464
0.60945313 0.53830509 0.30728938
0.35189009 0.45799842 0.06821942
0.34529464 0.22990575 0.44208006
0.60398488 0.45900224 0.19323969
0.59534439 0.22917127 0.31399471
0.34893786 0.30852349 0.56399367
0.34942070 0.38400000 0.93943017
0.59877075 0.30825205 0.69347211
0.59965396 0.38619645 0.81250960
0.35221938 0.53619177 0.95371104
0.59849601 0.53983766 0.82425137
0.34925585 0.46519368 0.56327245
0.34549533 0.22882488 0.94279477
0.59979592 0.46449588 0.69242529
0.59531783 0.22955701 0.81463640
0.59523387 0.66001004 0.74438676
0.36831752 0.59662872 0.51319828
0.11024821 0.58986289 0.21088480
0.33457998 0.17851820 0.54089855
0.08432596 0.17721076 0.21611717
0.36528122 0.58863758 0.04821225
0.14402737 0.60014115 0.76391188
0.33433247 0.17724714 0.04102974
0.08457225 0.17926184 0.71437592
0.86323348 0.59166859 0.53320460
0.61504593 0.59065126 0.21254273
0.83437514 0.17824377 0.54102882
0.58456978 0.17748493 0.21595846
0.86038076 0.59011896 0.04474493
0.59684332 0.59542408 0.74546816
0.83447981 0.17727616 0.04082060
0.58461827 0.17859709 0.71463159
0.01068306 0.59310570 0.15022130
0.93347338 0.17509200 0.60133761
0.18315783 0.17371367 0.15582100
0.26353192 0.59413243 0.10570161
0.05048809 0.61973992 0.72119053
0.93335902 0.17379939 0.10107786
0.18393998 0.17566591 0.65440382
0.93541459 0.62283854 0.51471194
0.51360745 0.59408322 0.15308970
0.43378499 0.17489646 0.60093269
0.68343673 0.17401372 0.15566721
0.76074353 0.59441190 0.10508186
0.43327035 0.17385765 0.10127260
0.68383663 0.17523965 0.65443844
0.43129479 0.75601859 0.66117342
0.44239895 0.68740129 0.64937163
0.78998188 0.67872987 0.71475675
0.30308601 0.68088489 0.37840274
0.54530999 0.68054963 0.87889805
0.13826058 0.66701322 0.56346473
0.42882912 0.79395720 0.66540171
0.57295364 0.68507840 0.48924065
position of ions in cartesian coordinates (Angst):
6.50785863 7.79003394 0.68423089
6.51084379 9.75702593 4.82177863
0.76112285 7.78616815 2.09407291
0.76316070 9.71567382 3.45170275
6.57428828 13.69439223 4.75147603
0.80466688 13.62945738 3.33174967
6.53234829 11.62617421 0.69889999
6.47838581 5.81613296 4.79271473
0.77087889 11.62147873 2.10421279
0.73034975 5.79807158 3.40297843
2.65124233 16.76801304 5.60351864
6.50963402 7.79814086 6.12205444
6.51828175 9.72866312 10.17397796
0.76411383 7.82731031 7.52173523
0.76759219 9.81507865 8.79513376
6.51897151 13.62620271 10.28180014
0.80733241 13.74064193 8.96605794
6.52083395 11.74724155 6.10293990
6.47880598 5.79737485 10.21599359
0.76591160 11.82121279 7.52108402
0.73325790 5.82725496 8.82977799
2.67482176 7.78549802 0.68287949
2.67714245 9.78578409 4.82282324
4.58944561 7.79474487 2.09535734
4.59515439 9.72565310 3.45277661
2.74315063 13.72675355 4.70602207
4.67030028 13.63322237 3.33017491
2.69656895 11.59935958 0.73931159
2.64602736 5.82263901 4.79093655
4.62839653 11.62478253 2.09418876
4.56218360 5.80403742 3.40284231
2.67394571 7.81372761 6.11214604
2.67764577 9.72526080 10.18084900
4.58844013 7.80685307 7.51533756
4.59520826 9.78088853 8.80537779
2.69909233 13.57970001 10.33561451
4.58633477 13.67203654 8.93262640
2.67638250 11.78158818 6.10432999
2.64756526 5.79526468 10.21731205
4.59629611 11.76391556 7.50399290
4.56198006 5.81380675 8.82842647
4.56133667 16.71554628 8.06711286
2.82245399 15.11033829 5.56166319
0.84484306 14.93898552 2.28541341
2.56391984 4.52118764 5.86185822
0.64619826 4.48807515 2.34211796
2.79918652 14.90795308 0.52248869
1.10369614 15.19929479 8.27871166
2.56202315 4.48899652 0.44464996
0.64808561 4.54002121 7.74187758
6.61504448 14.98471704 5.77847688
4.71315847 14.95895194 2.30338083
6.39390014 4.51423737 5.86326999
4.47961668 4.49501883 2.34039798
6.59318380 14.94547080 0.48491244
4.57367005 15.07982933 8.07883227
6.39470223 4.48973148 0.44238346
4.47998826 4.52318562 7.74464835
0.08186536 15.02111358 1.62798729
7.15329986 4.43441501 6.51685203
1.40355677 4.39950715 1.68867269
2.01947146 15.04711675 1.14551583
0.38689528 15.69565716 7.81572928
7.15242351 4.40167811 1.09540705
1.40955046 4.44894997 7.09194434
7.16817554 15.77413343 5.57806712
3.93582525 15.04587045 1.65907288
3.32413776 4.42946273 6.51246380
5.23724401 4.40710628 1.68700603
5.82965374 15.05419466 1.13879944
3.32019402 4.40315362 1.09751750
5.24030848 4.43815442 7.09231953
3.30505511 19.14707801 7.16530826
3.39014739 17.40926255 7.03740919
6.05371014 17.18964843 7.74600474
2.32257840 17.24422690 4.10084888
4.17876498 17.23573604 9.52484668
1.05950465 16.89291021 6.10641378
3.28616043 20.10791884 7.21113134
4.39060104 17.35043257 5.30202813
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2356
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) : 0.2101380E+04 (-0.1160266E+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 = 23583.82401608
-Hartree energ DENC = -37760.29163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01495184
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01392630
eigenvalues EBANDS = -532.26910571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.37950499 eV
energy without entropy = 2101.36557869 energy(sigma->0) = 2101.37486289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241054E+04 (-0.2152141E+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 = 23583.82401608
-Hartree energ DENC = -37760.29163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01495184
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03885581
eigenvalues EBANDS = -2773.27055524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.67472665 eV
energy without entropy = -139.63587084 energy(sigma->0) = -139.66177471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3255518E+03 (-0.3214372E+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 = 23583.82401608
-Hartree energ DENC = -37760.29163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01495184
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02536525
eigenvalues EBANDS = -3098.83583654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.22651739 eV
energy without entropy = -465.20115214 energy(sigma->0) = -465.21806230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1268798E+02 (-0.1263993E+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 = 23583.82401608
-Hartree energ DENC = -37760.29163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01495184
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02442717
eigenvalues EBANDS = -3111.52475516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.91449793 eV
energy without entropy = -477.89007076 energy(sigma->0) = -477.90635554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4857779E+00 (-0.4855186E+00)
number of electron 326.0000091 magnetization
augmentation part 12.2225070 magnetization
Broyden mixing:
rms(total) = 0.42851E+01 rms(broyden)= 0.42817E+01
rms(prec ) = 0.44787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -37760.29163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01495184
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02447644
eigenvalues EBANDS = -3112.01048375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.40027579 eV
energy without entropy = -478.37579935 energy(sigma->0) = -478.39211698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3000003E+02 (-0.1468581E+02)
number of electron 326.0000088 magnetization
augmentation part 9.3803912 magnetization
Broyden mixing:
rms(total) = 0.27073E+01 rms(broyden)= 0.27051E+01
rms(prec ) = 0.27613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38169.76054960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45263408
PAW double counting = 19900.60913474 -19231.70613122
entropy T*S EENTRO = 0.03564894
eigenvalues EBANDS = -2692.73687217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.40024493 eV
energy without entropy = -448.43589387 energy(sigma->0) = -448.41212791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2235070E+01 (-0.2483031E+01)
number of electron 326.0000097 magnetization
augmentation part 9.0924581 magnetization
Broyden mixing:
rms(total) = 0.13059E+01 rms(broyden)= 0.13041E+01
rms(prec ) = 0.13646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
1.1997 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38214.99994608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31783841
PAW double counting = 26835.87160906 -26166.86050673
entropy T*S EENTRO = -0.03084027
eigenvalues EBANDS = -2649.16921949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16517482 eV
energy without entropy = -446.13433456 energy(sigma->0) = -446.15489473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1479699E+01 (-0.3226591E+01)
number of electron 326.0000089 magnetization
augmentation part 8.9646222 magnetization
Broyden mixing:
rms(total) = 0.95299E+00 rms(broyden)= 0.95027E+00
rms(prec ) = 0.10236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
1.2892 1.2892 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38223.70775918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00026727
PAW double counting = 30884.84231597 -30215.53949472
entropy T*S EENTRO = 0.01458650
eigenvalues EBANDS = -2644.96068035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.64487422 eV
energy without entropy = -447.65946072 energy(sigma->0) = -447.64973638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1972437E+01 (-0.2510727E+00)
number of electron 326.0000084 magnetization
augmentation part 9.0730605 magnetization
Broyden mixing:
rms(total) = 0.57155E+00 rms(broyden)= 0.57113E+00
rms(prec ) = 0.62376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.0075 1.0649 1.0649 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38236.86243832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18589289
PAW double counting = 32830.29148503 -32160.72496024
entropy T*S EENTRO = 0.00171109
eigenvalues EBANDS = -2631.27001845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67243771 eV
energy without entropy = -445.67414880 energy(sigma->0) = -445.67300808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1361385E+01 (-0.2121953E+01)
number of electron 326.0000095 magnetization
augmentation part 9.5255375 magnetization
Broyden mixing:
rms(total) = 0.89385E+00 rms(broyden)= 0.88842E+00
rms(prec ) = 0.10040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.3457 0.9887 0.9887 0.5562 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38264.55820560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10405733
PAW double counting = 34220.04871925 -33550.29803363
entropy T*S EENTRO = -0.02192676
eigenvalues EBANDS = -2607.01432356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.03382268 eV
energy without entropy = -447.01189593 energy(sigma->0) = -447.02651376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1638148E+01 (-0.1259408E+00)
number of electron 326.0000090 magnetization
augmentation part 9.2892984 magnetization
Broyden mixing:
rms(total) = 0.22140E+00 rms(broyden)= 0.21822E+00
rms(prec ) = 0.23380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
2.3406 1.0419 1.0419 0.6577 0.5651 0.5651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38277.77184609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34317566
PAW double counting = 34991.10430916 -34321.60451537
entropy T*S EENTRO = -0.06414220
eigenvalues EBANDS = -2593.10854647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39567501 eV
energy without entropy = -445.33153282 energy(sigma->0) = -445.37429428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9787132E-01 (-0.5731030E-01)
number of electron 326.0000092 magnetization
augmentation part 9.2957293 magnetization
Broyden mixing:
rms(total) = 0.30972E+00 rms(broyden)= 0.30956E+00
rms(prec ) = 0.35209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.3095 1.0625 1.0625 0.7746 0.7746 0.5403 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38279.27246656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48029434
PAW double counting = 34995.20838709 -34325.73058371
entropy T*S EENTRO = -0.06616617
eigenvalues EBANDS = -2591.81890161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49354634 eV
energy without entropy = -445.42738016 energy(sigma->0) = -445.47149095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1639757E-01 (-0.1161279E+00)
number of electron 326.0000087 magnetization
augmentation part 9.1192100 magnetization
Broyden mixing:
rms(total) = 0.24495E+00 rms(broyden)= 0.24075E+00
rms(prec ) = 0.27460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.1803 2.1803 0.9608 0.9608 0.7427 0.7427 0.5809 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38279.34334472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63696484
PAW double counting = 34964.26843549 -34294.77380933
entropy T*S EENTRO = -0.02276159
eigenvalues EBANDS = -2591.98131889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50994390 eV
energy without entropy = -445.48718232 energy(sigma->0) = -445.50235671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.2980541E-01 (-0.4252584E-01)
number of electron 326.0000091 magnetization
augmentation part 9.2591745 magnetization
Broyden mixing:
rms(total) = 0.19700E+00 rms(broyden)= 0.19469E+00
rms(prec ) = 0.22338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.5696 2.5696 0.9296 0.9296 0.7148 0.7148 0.6303 0.6303 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38282.76943780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70190491
PAW double counting = 34837.74570290 -34168.17747609
entropy T*S EENTRO = -0.06665370
eigenvalues EBANDS = -2588.62006899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48013849 eV
energy without entropy = -445.41348479 energy(sigma->0) = -445.45792059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2999154E-02 (-0.2543923E-02)
number of electron 326.0000091 magnetization
augmentation part 9.2543612 magnetization
Broyden mixing:
rms(total) = 0.17606E+00 rms(broyden)= 0.17602E+00
rms(prec ) = 0.20146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.6147 2.6147 0.9639 0.9639 0.6491 0.6491 0.8887 0.7108 0.5661 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.70735753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77557018
PAW double counting = 34736.76505569 -34067.16974934
entropy T*S EENTRO = -0.06692376
eigenvalues EBANDS = -2587.77962486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47713934 eV
energy without entropy = -445.41021558 energy(sigma->0) = -445.45483142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1730352E-01 (-0.3093488E-02)
number of electron 326.0000089 magnetization
augmentation part 9.1974750 magnetization
Broyden mixing:
rms(total) = 0.18468E-01 rms(broyden)= 0.10767E-01
rms(prec ) = 0.13729E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.6846 2.5380 1.0144 1.0144 0.6553 0.6553 0.8465 0.8465 0.7796 0.5482
0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.56312198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81297415
PAW double counting = 34718.39391328 -34048.81196160
entropy T*S EENTRO = -0.04926594
eigenvalues EBANDS = -2587.94826402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45983582 eV
energy without entropy = -445.41056988 energy(sigma->0) = -445.44341384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6867579E-02 (-0.5338567E-03)
number of electron 326.0000089 magnetization
augmentation part 9.1906160 magnetization
Broyden mixing:
rms(total) = 0.19813E-01 rms(broyden)= 0.19248E-01
rms(prec ) = 0.21721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.8153 2.4107 1.3343 1.0416 0.9549 0.9549 0.6379 0.6379 0.7018 0.7018
0.5817 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.87247316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83788820
PAW double counting = 34719.96740254 -34050.38670955
entropy T*S EENTRO = -0.04664542
eigenvalues EBANDS = -2587.67205629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46670340 eV
energy without entropy = -445.42005797 energy(sigma->0) = -445.45115492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.3135642E-02 (-0.1169312E-03)
number of electron 326.0000089 magnetization
augmentation part 9.1792532 magnetization
Broyden mixing:
rms(total) = 0.47211E-01 rms(broyden)= 0.47076E-01
rms(prec ) = 0.53512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.7846 2.7846 2.4577 0.9391 0.9391 0.9561 0.9561 0.6559 0.6559 0.6556
0.6556 0.5446 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38284.10757629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86458854
PAW double counting = 34717.66752877 -34048.09142553
entropy T*S EENTRO = -0.04117165
eigenvalues EBANDS = -2587.46767316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46983904 eV
energy without entropy = -445.42866739 energy(sigma->0) = -445.45611516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1838443E-02 (-0.3775909E-03)
number of electron 326.0000090 magnetization
augmentation part 9.2083867 magnetization
Broyden mixing:
rms(total) = 0.40772E-01 rms(broyden)= 0.40161E-01
rms(prec ) = 0.46358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.8258 2.8258 2.4556 0.9659 0.9659 1.0094 1.0094 0.6529 0.6529 0.7735
0.6320 0.6320 0.5582 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38284.05910582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84987837
PAW double counting = 34690.27159341 -34020.68888783
entropy T*S EENTRO = -0.05515416
eigenvalues EBANDS = -2587.49589173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47167748 eV
energy without entropy = -445.41652332 energy(sigma->0) = -445.45329276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5574083E-04 (-0.1029378E-03)
number of electron 326.0000089 magnetization
augmentation part 9.2013581 magnetization
Broyden mixing:
rms(total) = 0.16461E-01 rms(broyden)= 0.16429E-01
rms(prec ) = 0.18885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
3.0380 2.6588 2.3496 0.9417 0.9417 0.6585 0.6585 1.0539 1.0539 0.9363
0.9363 0.6279 0.6279 0.5469 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.94863948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85166608
PAW double counting = 34681.35675301 -34011.77251683
entropy T*S EENTRO = -0.05139856
eigenvalues EBANDS = -2587.61337626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47162174 eV
energy without entropy = -445.42022318 energy(sigma->0) = -445.45448889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1101860E-02 (-0.3593550E-04)
number of electron 326.0000089 magnetization
augmentation part 9.2029534 magnetization
Broyden mixing:
rms(total) = 0.18239E-01 rms(broyden)= 0.18239E-01
rms(prec ) = 0.20979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.2375 2.4083 2.4083 0.9668 0.9668 1.1239 1.1239 0.6567 0.6567 0.9435
0.9435 0.8129 0.6198 0.6198 0.5515 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.76171125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84561336
PAW double counting = 34678.04141097 -34008.45406250
entropy T*S EENTRO = -0.05174820
eigenvalues EBANDS = -2587.79811628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47272360 eV
energy without entropy = -445.42097540 energy(sigma->0) = -445.45547420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3374740E-03 (-0.1934242E-04)
number of electron 326.0000089 magnetization
augmentation part 9.1961594 magnetization
Broyden mixing:
rms(total) = 0.30811E-02 rms(broyden)= 0.25131E-02
rms(prec ) = 0.30668E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
3.6911 2.5734 2.5734 1.3525 1.3525 1.0533 1.0533 0.6569 0.6569 0.8837
0.8837 0.9402 0.9402 0.6281 0.6281 0.3992 0.5475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.69941069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85164675
PAW double counting = 34683.30816940 -34013.72260252
entropy T*S EENTRO = -0.04858697
eigenvalues EBANDS = -2587.86816734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47306107 eV
energy without entropy = -445.42447411 energy(sigma->0) = -445.45686542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1002999E-02 (-0.1713242E-04)
number of electron 326.0000089 magnetization
augmentation part 9.1965291 magnetization
Broyden mixing:
rms(total) = 0.14915E-02 rms(broyden)= 0.14874E-02
rms(prec ) = 0.18482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
5.0103 2.8597 2.3428 2.1494 1.0181 1.0181 1.0301 1.0301 1.0376 1.0376
0.6569 0.6569 0.8632 0.3992 0.6325 0.6325 0.7080 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.59360436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85364848
PAW double counting = 34688.88880108 -34019.30257722
entropy T*S EENTRO = -0.04900578
eigenvalues EBANDS = -2587.97721656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47406407 eV
energy without entropy = -445.42505830 energy(sigma->0) = -445.45772881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4199343E-03 (-0.9464001E-05)
number of electron 326.0000089 magnetization
augmentation part 9.1982382 magnetization
Broyden mixing:
rms(total) = 0.70352E-02 rms(broyden)= 0.70182E-02
rms(prec ) = 0.80543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
6.6898 2.9333 2.4609 2.2636 1.0570 1.0570 1.0217 1.0217 0.6568 0.6568
1.0375 0.9576 0.9576 0.3992 0.7729 0.7729 0.5480 0.6267 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.45938809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85121100
PAW double counting = 34691.00430865 -34021.41726664
entropy T*S EENTRO = -0.04994689
eigenvalues EBANDS = -2588.10929231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47448401 eV
energy without entropy = -445.42453711 energy(sigma->0) = -445.45783504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.5840542E-04 (-0.3461827E-05)
number of electron 326.0000089 magnetization
augmentation part 9.1955737 magnetization
Broyden mixing:
rms(total) = 0.15332E-02 rms(broyden)= 0.13770E-02
rms(prec ) = 0.15553E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
6.6828 2.7756 2.4478 2.3045 1.1539 1.1539 1.0488 1.0488 0.6569 0.6569
1.0103 1.0103 0.9088 0.9088 0.3992 0.7397 0.7397 0.5479 0.6258 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.38493954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85212810
PAW double counting = 34692.10216236 -34022.51599336
entropy T*S EENTRO = -0.04856082
eigenvalues EBANDS = -2588.18522944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47454241 eV
energy without entropy = -445.42598159 energy(sigma->0) = -445.45835547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.4079994E-04 (-0.2317938E-05)
number of electron 326.0000089 magnetization
augmentation part 9.1951938 magnetization
Broyden mixing:
rms(total) = 0.25661E-02 rms(broyden)= 0.25567E-02
rms(prec ) = 0.28751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
6.7398 2.7821 2.4026 2.4026 1.1502 1.1502 1.0481 1.0481 0.6570 0.6570
0.9958 0.9958 0.9034 0.9034 0.3992 0.5483 0.6276 0.6259 0.6259 0.6122
0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.35124558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85188884
PAW double counting = 34690.57084471 -34020.98489048
entropy T*S EENTRO = -0.04839583
eigenvalues EBANDS = -2588.21867515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47458321 eV
energy without entropy = -445.42618738 energy(sigma->0) = -445.45845127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8186802E-05 (-0.1542844E-06)
number of electron 326.0000089 magnetization
augmentation part 9.1951938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23583.82401608
-Hartree energ DENC = -38283.33615143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85147346
PAW double counting = 34689.91035452 -34020.32413080
entropy T*S EENTRO = -0.04856026
eigenvalues EBANDS = -2588.23346717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47459140 eV
energy without entropy = -445.42603114 energy(sigma->0) = -445.45840464
--------------------------------------------------------------------------------------------------------
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)
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6 -89.9505 7 -89.6363 8 -90.1164 9 -89.6346 10 -90.1067
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16 -89.8662 17 -89.8113 18 -89.7586 19 -90.1108 20 -89.7585
21 -90.1194 22 -89.7670 23 -89.8243 24 -89.7768 25 -89.7725
26 -89.9785 27 -89.9355 28 -89.6032 29 -90.1213 30 -89.6239
31 -90.1095 32 -89.7548 33 -89.7734 34 -89.7499 35 -89.8214
36 -89.8090 37 -89.9943 38 -89.7726 39 -90.1032 40 -89.7896
41 -90.1181 42 -90.4647 43 -76.2672 44 -76.6778 45 -76.9031
46 -76.8998 47 -76.6485 48 -76.4071 49 -76.8990 50 -76.9024
51 -76.4677 52 -76.6680 53 -76.8926 54 -76.9008 55 -76.6763
56 -76.5786 57 -76.9052 58 -76.8951 59 -39.8679 60 -40.2078
61 -40.2346 62 -39.8732 63 -40.0903 64 -40.2397 65 -40.2093
66 -40.1613 67 -39.8006 68 -40.2179 69 -40.2350 70 -39.8436
71 -40.2351 72 -40.2028 73 -38.2480 74 -68.9224 75 -80.7626
76 -79.8458 77 -80.5700 78 -79.9894 79 -78.2081 80 -79.8724
E-fermi : -0.8030 XC(G=0): -5.5302 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 29739.85175-35430.64851 29274.55506 83.10110 44.98083 82.50164
Hartree 34125.48393-29074.07245 33231.92612 30.57953 52.78973 64.90543
E(xc) -1327.99109 -1329.75729 -1327.59073 0.23328 -0.05651 -0.03821
Local -68118.27913 60237.55669-66735.22446 -116.19571 -103.15588 -152.64851
n-local 893.32975 907.14313 909.70712 -0.88677 -0.26129 2.22754
augment -23.37949 -20.43885 -23.89552 -0.09273 0.14552 1.03690
Kinetic 4560.25977 4546.99178 4509.14295 1.52056 4.77465 1.47912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1678526 -18.6688270 -16.8227923 -1.7407578 -0.7829389 -0.5360871
in kB -4.6984061 -14.2211133 -12.8148831 -1.3260347 -0.5964093 -0.4083682
external PRESSURE = -10.5781342 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.213E+03 -.743E+03 -.990E+01 -.246E+03 0.750E+03 0.215E+02 0.335E+02 -.702E+01 -.117E+02 0.206E-01 0.147E-01 0.116E-01
0.219E+02 -.808E+03 -.384E+02 -.229E+02 0.858E+03 0.407E+02 0.954E+00 -.496E+02 -.232E+01 0.194E-02 -.237E-01 -.287E-02
-.236E+03 -.788E+03 0.244E+03 0.259E+03 0.798E+03 -.253E+03 -.241E+02 -.103E+02 0.814E+01 -.186E-01 0.117E-01 0.421E-01
-----------------------------------------------------------------------------------------------
-.613E+02 0.595E+02 0.271E+02 0.114E-12 -.909E-12 -.114E-12 0.613E+02 -.597E+02 -.271E+02 -.277E-02 0.238E+00 0.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50786 7.79003 0.68423 -0.002451 0.017729 0.014375
6.51084 9.75703 4.82178 0.007032 -0.003970 0.006069
0.76112 7.78617 2.09407 -0.006675 0.011257 -0.001075
0.76316 9.71567 3.45170 -0.015499 -0.008768 -0.004884
6.57429 13.69439 4.75148 -0.001738 -0.039807 -0.062419
0.80467 13.62946 3.33175 0.075494 0.005693 0.024624
6.53235 11.62617 0.69890 -0.003513 -0.003699 -0.021597
6.47839 5.81613 4.79271 0.000046 -0.003470 -0.006363
0.77088 11.62148 2.10421 0.014504 -0.019502 -0.021414
0.73035 5.79807 3.40298 -0.001655 0.007927 0.000488
2.65124 16.76801 5.60352 0.208732 0.009664 -0.122669
6.50963 7.79814 6.12205 0.001085 0.001004 0.005599
6.51828 9.72866 10.17398 -0.003234 -0.014261 -0.016329
0.76411 7.82731 7.52174 -0.003947 -0.020090 -0.023826
0.76759 9.81508 8.79513 0.002525 -0.051620 0.044883
6.51897 13.62620 10.28180 0.059201 0.028206 -0.007309
0.80733 13.74064 8.96606 -0.031692 -0.370282 0.069629
6.52083 11.74724 6.10294 -0.004199 -0.012427 0.027237
6.47881 5.79737 10.21599 0.000221 0.015714 0.002174
0.76591 11.82121 7.52108 -0.001836 -0.036417 0.024948
0.73326 5.82725 8.82978 -0.001312 -0.002460 0.012994
2.67482 7.78550 0.68288 0.007996 0.011324 0.016110
2.67714 9.78578 4.82282 0.006544 -0.000743 -0.022540
4.58945 7.79474 2.09536 0.010650 0.000098 -0.011588
4.59515 9.72565 3.45278 0.029295 -0.023933 -0.007564
2.74315 13.72675 4.70602 0.006827 -0.023938 -0.001143
4.67030 13.63322 3.33017 -0.064554 0.040422 0.063681
2.69657 11.59936 0.73931 0.025234 -0.023027 -0.011370
2.64603 5.82264 4.79094 0.003274 -0.011298 -0.013533
4.62840 11.62478 2.09419 0.019076 0.017188 0.039187
4.56218 5.80404 3.40284 0.005416 0.011783 0.000834
2.67395 7.81373 6.11215 0.006522 -0.020630 0.027783
2.67765 9.72526 10.18085 0.016295 -0.005821 -0.012001
4.58844 7.80685 7.51534 0.010297 0.005211 -0.002896
4.59521 9.78089 8.80538 0.009361 -0.015166 0.031168
2.69909 13.57970 10.33561 0.032664 0.020209 -0.007792
4.58633 13.67204 8.93263 0.042556 0.031278 0.001082
2.67638 11.78159 6.10433 0.014284 0.097972 -0.027004
2.64757 5.79526 10.21731 0.003804 -0.003429 -0.001834
4.59630 11.76392 7.50399 0.004050 0.027427 0.013457
4.56198 5.81381 8.82843 0.004616 -0.001892 0.006575
4.56134 16.71555 8.06711 -0.171458 0.060838 0.050975
2.82245 15.11034 5.56166 0.043689 0.031494 -0.032735
0.84484 14.93899 2.28541 -0.006499 -0.029874 -0.004192
2.56392 4.52119 5.86186 -0.005127 0.011413 0.014458
0.64620 4.48808 2.34212 0.001283 0.010051 -0.000256
2.79919 14.90795 0.52249 0.023684 -0.001820 0.031382
1.10370 15.19929 8.27871 -0.541965 0.372079 -0.319437
2.56202 4.48900 0.44465 -0.001138 -0.002967 0.002595
0.64809 4.54002 7.74188 -0.000872 0.009780 -0.005051
6.61504 14.98472 5.77848 0.142311 0.127657 0.030311
4.71316 14.95895 2.30338 0.031083 -0.037199 -0.009923
6.39390 4.51424 5.86327 0.000602 0.003807 0.005019
4.47962 4.49502 2.34040 -0.000612 0.013867 0.000589
6.59318 14.94547 0.48491 0.018059 0.003719 -0.008458
4.57367 15.07983 8.07883 0.021140 0.026827 0.032849
6.39470 4.48973 0.44238 0.004949 0.011631 -0.003091
4.47999 4.52319 7.74465 0.001317 0.005999 -0.001301
0.08187 15.02111 1.62799 -0.036874 0.041290 -0.025123
7.15330 4.43442 6.51685 0.002557 -0.005634 0.000772
1.40356 4.39951 1.68867 0.002765 -0.001384 0.003855
2.01947 15.04712 1.14552 -0.016524 0.020002 0.036778
0.38690 15.69566 7.81573 0.442888 -0.080900 0.106980
7.15242 4.40168 1.09541 -0.000333 -0.004836 -0.000910
1.40955 4.44895 7.09194 0.001915 0.004247 0.001593
7.16818 15.77413 5.57807 -0.066438 -0.003192 0.062487
3.93583 15.04587 1.65907 0.001124 0.019909 -0.004949
3.32414 4.42946 6.51246 0.003090 0.008165 0.001150
5.23724 4.40711 1.68701 -0.001414 -0.003930 0.005203
5.82965 15.05419 1.13880 -0.006775 0.021543 0.017623
3.32019 4.40315 1.09752 -0.000355 -0.006026 -0.000798
5.24031 4.43815 7.09232 0.002075 -0.005983 0.002884
3.30506 19.14708 7.16531 -0.006078 -0.140799 0.006192
3.39015 17.40926 7.03741 -0.156253 0.296711 0.105708
6.05371 17.18965 7.74600 -0.071262 -0.038119 0.074988
2.32258 17.24423 4.10085 -0.090245 0.121268 -0.102351
4.17876 17.23574 9.52485 0.149472 -0.083259 0.197891
1.05950 16.89291 6.10641 0.161654 -0.039358 -0.090515
3.28616 20.10792 7.21113 -0.017937 0.164451 0.021136
4.39060 17.35043 5.30203 -0.342794 -0.544924 -0.230069
-----------------------------------------------------------------------------------
total drift: 0.057211 -0.007197 0.034178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4745913997 eV
energy without entropy= -445.4260311353 energy(sigma->0) = -445.45840464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.928 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.933 0.062 1.718
5 0.707 0.921 0.166 1.794
6 0.712 0.920 0.153 1.785
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.895 0.463 1.955
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.711 0.926 0.152 1.789
17 0.707 0.932 0.171 1.810
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.727 0.913 0.055 1.695
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.914 0.177 1.795
27 0.713 0.917 0.152 1.782
28 0.726 0.944 0.060 1.731
29 0.706 0.914 0.148 1.769
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.935 0.154 1.800
37 0.703 0.919 0.169 1.791
38 0.726 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.628 0.955 0.487 2.070
43 1.237 2.968 0.005 4.210
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.938 0.009 4.194
48 1.249 2.934 0.010 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.248 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.936 0.009 4.192
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.145 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.136 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 0.137 0.007 0.001 0.144
74 1.029 2.023 0.007 3.059
75 1.474 3.749 0.006 5.228
76 1.474 3.753 0.006 5.232
77 1.475 3.748 0.006 5.229
78 1.471 3.750 0.004 5.224
79 1.471 3.749 0.007 5.226
80 1.489 3.656 0.003 5.148
--------------------------------------------------
tot 61.83 110.33 5.02 177.18
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 768.670
User time (sec): 766.954
System time (sec): 1.716
Elapsed time (sec): 768.772
Maximum memory used (kb): 1587648.
Average memory used (kb): N/A
Minor page faults: 163960
Major page faults: 0
Voluntary context switches: 8285