iterations/neb0_image07_iter68_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 23:24:13
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 23 2.36 2 2.36 3 2.36
5 0.858 0.541 0.439- 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 0.853 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 1.73 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 0.811- 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 0.106 0.543 0.828- 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 38 2.38 18 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 31 2.38 1 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 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 36 2.34 33 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 0.599 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 0.693- 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 1.70
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 0.145 0.600 0.763- 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 0.049 0.620 0.722- 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 0.514- 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 0.662- 79 0.96
74 0.442 0.687 0.650- 42 1.70 11 1.73
75 0.790 0.679 0.714- 42 1.60
76 0.304 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 0.428 0.794 0.666- 73 0.96
80 0.574 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)
0.849260890 0.307593670 0.063155050
0.849624490 0.385259580 0.444957080
0.099344200 0.307444940 0.193276970
0.099616950 0.383635070 0.318582330
0.857977400 0.540660300 0.438553060
0.105081170 0.538155580 0.307389490
0.852676310 0.459084330 0.064351190
0.845402260 0.229646400 0.442255380
0.100627940 0.458869530 0.194213240
0.095314710 0.228937640 0.314017340
0.346405240 0.662192470 0.516982820
0.849482930 0.307905840 0.564907070
0.850694220 0.384133830 0.938761380
0.099741780 0.309069680 0.694055480
0.100166670 0.387550340 0.811471850
0.850768070 0.538097380 0.948701980
0.105707500 0.542527590 0.827535870
0.850929000 0.463819640 0.563250050
0.845461400 0.228907180 0.942682360
0.099920630 0.466772640 0.694164370
0.095696650 0.230098470 0.814739730
0.349054370 0.307393170 0.063021340
0.349369950 0.386425320 0.445058460
0.598892400 0.307786410 0.193411920
0.599643440 0.384042130 0.318641290
0.358089590 0.542060920 0.434429210
0.609607360 0.538229510 0.307136410
0.351912890 0.457942490 0.068265850
0.345295350 0.229936940 0.442094440
0.604168820 0.458949720 0.193053130
0.595340760 0.229165520 0.313995220
0.348940600 0.308555900 0.563953810
0.349357140 0.383971090 0.939394830
0.598751720 0.308248470 0.693461650
0.599663790 0.386184790 0.812521940
0.352481360 0.536158340 0.953894670
0.598542290 0.539877460 0.824219440
0.349173520 0.465191030 0.563381530
0.345488620 0.228816010 0.942802970
0.599743560 0.464489080 0.692508290
0.595310550 0.229551880 0.814626060
0.594942540 0.660056140 0.744340090
0.368377580 0.596666580 0.512953810
0.110106450 0.589881440 0.210946740
0.334581540 0.178555750 0.540919780
0.084338510 0.177214710 0.216127860
0.365374900 0.588618400 0.048356560
0.144586180 0.599892180 0.762984340
0.334332050 0.177238380 0.041031090
0.084578070 0.179261040 0.714393000
0.863345980 0.591633030 0.533164540
0.615083150 0.590616370 0.212571810
0.834385350 0.178239430 0.541030850
0.584573020 0.177477660 0.215964700
0.860308940 0.590153730 0.044782930
0.596744190 0.595432840 0.745494460
0.834484210 0.177269530 0.040814070
0.584637110 0.178586060 0.714641020
0.010560460 0.593080010 0.150232760
0.933480180 0.175087940 0.601344200
0.183162250 0.173712310 0.155823680
0.263510160 0.594158720 0.105718430
0.049211650 0.619525150 0.721942090
0.933359550 0.173793920 0.101076950
0.183939800 0.175667400 0.654412290
0.934722730 0.622919880 0.514110430
0.513589370 0.594069440 0.153132640
0.433802540 0.174913200 0.600935290
0.683434440 0.174006780 0.155664000
0.760611890 0.594427100 0.105118100
0.433270480 0.173849840 0.101277060
0.683850670 0.175229580 0.654440420
0.430895370 0.756303250 0.661529330
0.441871550 0.687364110 0.649681760
0.789729290 0.678696300 0.714499640
0.303837200 0.681038480 0.378358800
0.545079010 0.680577050 0.878868500
0.138330760 0.666972790 0.562881380
0.428425540 0.794253180 0.665731360
0.573859560 0.684656330 0.489078000
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)
0.84926089 0.30759367 0.06315505
0.84962449 0.38525958 0.44495708
0.09934420 0.30744494 0.19327697
0.09961695 0.38363507 0.31858233
0.85797740 0.54066030 0.43855306
0.10508117 0.53815558 0.30738949
0.85267631 0.45908433 0.06435119
0.84540226 0.22964640 0.44225538
0.10062794 0.45886953 0.19421324
0.09531471 0.22893764 0.31401734
0.34640524 0.66219247 0.51698282
0.84948293 0.30790584 0.56490707
0.85069422 0.38413383 0.93876138
0.09974178 0.30906968 0.69405548
0.10016667 0.38755034 0.81147185
0.85076807 0.53809738 0.94870198
0.10570750 0.54252759 0.82753587
0.85092900 0.46381964 0.56325005
0.84546140 0.22890718 0.94268236
0.09992063 0.46677264 0.69416437
0.09569665 0.23009847 0.81473973
0.34905437 0.30739317 0.06302134
0.34936995 0.38642532 0.44505846
0.59889240 0.30778641 0.19341192
0.59964344 0.38404213 0.31864129
0.35808959 0.54206092 0.43442921
0.60960736 0.53822951 0.30713641
0.35191289 0.45794249 0.06826585
0.34529535 0.22993694 0.44209444
0.60416882 0.45894972 0.19305313
0.59534076 0.22916552 0.31399522
0.34894060 0.30855590 0.56395381
0.34935714 0.38397109 0.93939483
0.59875172 0.30824847 0.69346165
0.59966379 0.38618479 0.81252194
0.35248136 0.53615834 0.95389467
0.59854229 0.53987746 0.82421944
0.34917352 0.46519103 0.56338153
0.34548862 0.22881601 0.94280297
0.59974356 0.46448908 0.69250829
0.59531055 0.22955188 0.81462606
0.59494254 0.66005614 0.74434009
0.36837758 0.59666658 0.51295381
0.11010645 0.58988144 0.21094674
0.33458154 0.17855575 0.54091978
0.08433851 0.17721471 0.21612786
0.36537490 0.58861840 0.04835656
0.14458618 0.59989218 0.76298434
0.33433205 0.17723838 0.04103109
0.08457807 0.17926104 0.71439300
0.86334598 0.59163303 0.53316454
0.61508315 0.59061637 0.21257181
0.83438535 0.17823943 0.54103085
0.58457302 0.17747766 0.21596470
0.86030894 0.59015373 0.04478293
0.59674419 0.59543284 0.74549446
0.83448421 0.17726953 0.04081407
0.58463711 0.17858606 0.71464102
0.01056046 0.59308001 0.15023276
0.93348018 0.17508794 0.60134420
0.18316225 0.17371231 0.15582368
0.26351016 0.59415872 0.10571843
0.04921165 0.61952515 0.72194209
0.93335955 0.17379392 0.10107695
0.18393980 0.17566740 0.65441229
0.93472273 0.62291988 0.51411043
0.51358937 0.59406944 0.15313264
0.43380254 0.17491320 0.60093529
0.68343444 0.17400678 0.15566400
0.76061189 0.59442710 0.10511810
0.43327048 0.17384984 0.10127706
0.68385067 0.17522958 0.65444042
0.43089537 0.75630325 0.66152933
0.44187155 0.68736411 0.64968176
0.78972929 0.67869630 0.71449964
0.30383720 0.68103848 0.37835880
0.54507901 0.68057705 0.87886850
0.13833076 0.66697279 0.56288138
0.42842554 0.79425318 0.66573136
0.57385956 0.68465633 0.48907800
position of ions in cartesian coordinates (Angst):
6.50797113 7.79017881 0.68442770
6.51075743 9.75716117 4.82211556
0.76128454 7.78641204 2.09459278
0.76337465 9.71601851 3.45255954
6.57476661 13.69287089 4.75271354
0.80524751 13.62943585 3.33125982
6.53414383 11.62686156 0.69739058
6.47840206 5.81607066 4.79283654
0.77112197 11.62142149 2.10473938
0.73040615 5.79812046 3.40308756
2.65453799 16.77081893 5.60267724
6.50967264 7.79808489 6.12204479
6.51895488 9.72865021 10.17360115
0.76433123 7.82756053 7.52165969
0.76758721 9.81517742 8.79413142
6.51952080 13.62796187 10.28133002
0.81004714 13.74016225 8.96822138
6.52075402 11.74678897 6.10408724
6.47885525 5.79734902 10.21609383
0.76570178 11.82157724 7.52283976
0.73333300 5.82751987 8.82954629
2.67483854 7.78510090 0.68297865
2.67725686 9.78668494 4.82321425
4.58937235 7.79506018 2.09605526
4.59512765 9.72632779 3.45319851
2.74407634 13.72834327 4.70802230
4.67148216 13.63130822 3.32851713
2.69674367 11.59794309 0.73981477
2.64603280 5.82342893 4.79109239
4.62980608 11.62345240 2.09216696
4.56215578 5.80389179 3.40284784
2.67396671 7.81454843 6.11171407
2.67715870 9.72452862 10.18046602
4.58829431 7.80676240 7.51522420
4.59528359 9.78059323 8.80551152
2.70109991 13.57885335 10.33760455
4.58668942 13.67304453 8.93228037
2.67575160 11.78152106 6.10551212
2.64751384 5.79504003 10.21740091
4.59589487 11.76374334 7.50489239
4.56192428 5.81367682 8.82831441
4.55910418 16.71671381 8.06660708
2.82291423 15.11129714 5.55901381
0.84375674 14.93945533 2.28608467
2.56393180 4.52213864 5.86208830
0.64629444 4.48817519 2.34223381
2.79990440 14.90746732 0.52405261
1.10797836 15.19298933 8.26865967
2.56201993 4.48877466 0.44466459
0.64813021 4.54000095 7.74206268
6.61590658 14.98381644 5.77804274
4.71344369 14.95806831 2.30369597
6.39397838 4.51412745 5.86329199
4.47964151 4.49483471 2.34046560
6.59263344 14.94635140 0.48532426
4.57291040 15.08005119 8.07911729
6.39473595 4.48956357 0.44231269
4.48013264 4.52290627 7.74475054
0.08092586 15.02046295 1.62811148
7.15335197 4.43431219 6.51692344
1.40359064 4.39947271 1.68870173
2.01930471 15.04778257 1.14569811
0.37711380 15.69021785 7.82387413
7.15242757 4.40153958 1.09539719
1.40954908 4.44898771 7.09203613
7.16287375 15.77619346 5.57154840
3.93568670 15.04552145 1.65953823
3.32427224 4.42988669 6.51249198
5.23722646 4.40693051 1.68697124
5.82864497 15.05457962 1.13919218
3.32019502 4.40295582 1.09756583
5.24041607 4.43789939 7.09234099
3.30199431 19.15428737 7.16916535
3.38610587 17.40832092 7.04077015
6.05177452 17.18879823 7.74321837
2.32833485 17.24811675 4.10037269
4.17699496 17.23643048 9.52452644
1.06004245 16.89188627 6.10009186
3.28306776 20.11541489 7.21470384
4.39754319 17.33974314 5.30026545
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4211 (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) : 0.2101329E+04 (-0.1160261E+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 = 23584.31790778
-Hartree energ DENC = -37760.81619085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00418270
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01282150
eigenvalues EBANDS = -532.27716298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.32891103 eV
energy without entropy = 2101.31608953 energy(sigma->0) = 2101.32463720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241035E+04 (-0.2152091E+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 = 23584.31790778
-Hartree energ DENC = -37760.81619085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00418270
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03725030
eigenvalues EBANDS = -2773.26213660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70613438 eV
energy without entropy = -139.66888409 energy(sigma->0) = -139.69371762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3255821E+03 (-0.3216073E+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 = 23584.31790778
-Hartree energ DENC = -37760.81619085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00418270
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02444953
eigenvalues EBANDS = -3098.85701281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.28820982 eV
energy without entropy = -465.26376029 energy(sigma->0) = -465.28005998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1268135E+02 (-0.1263338E+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 = 23584.31790778
-Hartree energ DENC = -37760.81619085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00418270
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02341065
eigenvalues EBANDS = -3111.53940633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96956447 eV
energy without entropy = -477.94615382 energy(sigma->0) = -477.96176092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4853522E+00 (-0.4850929E+00)
number of electron 326.0000076 magnetization
augmentation part 12.2209528 magnetization
Broyden mixing:
rms(total) = 0.42853E+01 rms(broyden)= 0.42819E+01
rms(prec ) = 0.44786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -37760.81619085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00418270
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02345740
eigenvalues EBANDS = -3112.02471183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.45491671 eV
energy without entropy = -478.43145932 energy(sigma->0) = -478.44709758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3008677E+02 (-0.1468163E+02)
number of electron 326.0000073 magnetization
augmentation part 9.3775056 magnetization
Broyden mixing:
rms(total) = 0.27075E+01 rms(broyden)= 0.27053E+01
rms(prec ) = 0.27621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38170.31580106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43691446
PAW double counting = 19902.41613863 -19233.51091597
entropy T*S EENTRO = 0.02835424
eigenvalues EBANDS = -2692.62261488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.36814259 eV
energy without entropy = -448.39649683 energy(sigma->0) = -448.37759401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2093503E+01 (-0.2498453E+01)
number of electron 326.0000083 magnetization
augmentation part 9.1307740 magnetization
Broyden mixing:
rms(total) = 0.13443E+01 rms(broyden)= 0.13420E+01
rms(prec ) = 0.14143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
1.2117 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38215.72528294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29086004
PAW double counting = 26829.89557364 -26160.88119485
entropy T*S EENTRO = 0.00293810
eigenvalues EBANDS = -2649.05731567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27463970 eV
energy without entropy = -446.27757779 energy(sigma->0) = -446.27561906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1705648E+01 (-0.4092090E+01)
number of electron 326.0000073 magnetization
augmentation part 8.9459733 magnetization
Broyden mixing:
rms(total) = 0.99291E+00 rms(broyden)= 0.98967E+00
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.2861 1.2861 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38225.59659275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10103859
PAW double counting = 30862.47766739 -30193.24172750
entropy T*S EENTRO = 0.01238707
eigenvalues EBANDS = -2643.93284282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.98028803 eV
energy without entropy = -447.99267510 energy(sigma->0) = -447.98441705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2060500E+01 (-0.2513749E+00)
number of electron 326.0000069 magnetization
augmentation part 9.0500259 magnetization
Broyden mixing:
rms(total) = 0.63571E+00 rms(broyden)= 0.63523E+00
rms(prec ) = 0.69685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
1.9615 1.0861 1.0861 0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38237.04708626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21686632
PAW double counting = 32855.10493448 -32185.57258950
entropy T*S EENTRO = 0.01558668
eigenvalues EBANDS = -2631.83728193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91978824 eV
energy without entropy = -445.93537492 energy(sigma->0) = -445.92498380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1030016E+01 (-0.2177289E+01)
number of electron 326.0000080 magnetization
augmentation part 9.5115993 magnetization
Broyden mixing:
rms(total) = 0.88384E+00 rms(broyden)= 0.87826E+00
rms(prec ) = 0.99267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.3470 0.9945 0.9945 0.5706 0.5706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38263.91042221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.04105128
PAW double counting = 34130.41342342 -33460.67685939
entropy T*S EENTRO = -0.02117683
eigenvalues EBANDS = -2607.99560253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94980429 eV
energy without entropy = -446.92862745 energy(sigma->0) = -446.94274534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1557256E+01 (-0.1388710E+00)
number of electron 326.0000074 magnetization
augmentation part 9.2555238 magnetization
Broyden mixing:
rms(total) = 0.17884E+00 rms(broyden)= 0.17296E+00
rms(prec ) = 0.18052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
2.3361 1.0330 1.0330 0.5621 0.5061 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38277.83827258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33225710
PAW double counting = 34971.00377826 -34301.50422449
entropy T*S EENTRO = -0.05187867
eigenvalues EBANDS = -2593.53399029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39254868 eV
energy without entropy = -445.34067001 energy(sigma->0) = -445.37525579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1156863E+00 (-0.7502365E-01)
number of electron 326.0000077 magnetization
augmentation part 9.3048377 magnetization
Broyden mixing:
rms(total) = 0.34102E+00 rms(broyden)= 0.34049E+00
rms(prec ) = 0.38546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.3009 1.0516 1.0516 0.7777 0.7777 0.4857 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38279.07501630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40965900
PAW double counting = 34954.19845404 -34284.70809040
entropy T*S EENTRO = -0.06458383
eigenvalues EBANDS = -2592.46843948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50823498 eV
energy without entropy = -445.44365115 energy(sigma->0) = -445.48670704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1787197E-01 (-0.1562035E+00)
number of electron 326.0000071 magnetization
augmentation part 9.1132359 magnetization
Broyden mixing:
rms(total) = 0.26789E+00 rms(broyden)= 0.26368E+00
rms(prec ) = 0.30197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.3358 1.5857 0.7823 0.7823 0.9566 0.9566 0.6095 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38278.48236235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56128390
PAW double counting = 34937.18773437 -34267.69240575
entropy T*S EENTRO = -0.02336866
eigenvalues EBANDS = -2593.27677044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52610695 eV
energy without entropy = -445.50273829 energy(sigma->0) = -445.51831740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.6044176E-01 (-0.3979770E-01)
number of electron 326.0000075 magnetization
augmentation part 9.2360329 magnetization
Broyden mixing:
rms(total) = 0.12713E+00 rms(broyden)= 0.12481E+00
rms(prec ) = 0.14165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.5831 2.5831 0.9207 0.9207 0.7234 0.7234 0.6199 0.6199 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38281.40876279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60871783
PAW double counting = 34821.50617532 -34151.93182192
entropy T*S EENTRO = -0.06320957
eigenvalues EBANDS = -2590.37654605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46566519 eV
energy without entropy = -445.40245563 energy(sigma->0) = -445.44459534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1827084E-01 (-0.3676103E-02)
number of electron 326.0000076 magnetization
augmentation part 9.2597622 magnetization
Broyden mixing:
rms(total) = 0.19183E+00 rms(broyden)= 0.19153E+00
rms(prec ) = 0.21897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.6262 2.6262 0.6660 0.6660 0.9439 0.9439 0.7814 0.7814 0.5622 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.28607707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72399226
PAW double counting = 34695.84327197 -34026.22824833
entropy T*S EENTRO = -0.06748295
eigenvalues EBANDS = -2588.66917390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48393604 eV
energy without entropy = -445.41645309 energy(sigma->0) = -445.46144172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2051932E-01 (-0.9167679E-02)
number of electron 326.0000073 magnetization
augmentation part 9.1790463 magnetization
Broyden mixing:
rms(total) = 0.56499E-01 rms(broyden)= 0.52911E-01
rms(prec ) = 0.60770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.8208 2.4481 1.0245 1.0245 0.6947 0.6947 0.8155 0.7319 0.7319 0.5070
0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.47131132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79447940
PAW double counting = 34714.59141756 -34045.00111649
entropy T*S EENTRO = -0.04026458
eigenvalues EBANDS = -2588.53640327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46341671 eV
energy without entropy = -445.42315214 energy(sigma->0) = -445.44999519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9668994E-02 (-0.8881111E-03)
number of electron 326.0000073 magnetization
augmentation part 9.1680341 magnetization
Broyden mixing:
rms(total) = 0.85259E-01 rms(broyden)= 0.85024E-01
rms(prec ) = 0.96745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.8075 2.3470 1.3074 1.0139 0.8506 0.8506 0.6058 0.6058 0.6667 0.6667
0.5748 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.00098082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83572695
PAW double counting = 34723.66013562 -34054.07752397
entropy T*S EENTRO = -0.03548963
eigenvalues EBANDS = -2588.05473584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47308571 eV
energy without entropy = -445.43759608 energy(sigma->0) = -445.46125583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2827855E-02 (-0.1423034E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1738354 magnetization
Broyden mixing:
rms(total) = 0.59209E-01 rms(broyden)= 0.59195E-01
rms(prec ) = 0.67291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
2.5453 2.3670 1.7309 0.9695 0.9695 0.8563 0.8563 0.6523 0.6523 0.6658
0.6658 0.4899 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.35180309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85174017
PAW double counting = 34728.64781947 -34059.06833891
entropy T*S EENTRO = -0.04058361
eigenvalues EBANDS = -2587.70887386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47025785 eV
energy without entropy = -445.42967424 energy(sigma->0) = -445.45672998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8293055E-03 (-0.1977616E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1900061 magnetization
Broyden mixing:
rms(total) = 0.13625E-01 rms(broyden)= 0.12954E-01
rms(prec ) = 0.15058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.8063 2.4753 1.4518 1.4518 0.9572 0.9572 1.1182 0.6537 0.6537 0.9330
0.6550 0.6550 0.5373 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.31889540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83818691
PAW double counting = 34709.97619379 -34040.39268957
entropy T*S EENTRO = -0.04844269
eigenvalues EBANDS = -2587.72356357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46942855 eV
energy without entropy = -445.42098586 energy(sigma->0) = -445.45328098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2790924E-02 (-0.1511115E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1999911 magnetization
Broyden mixing:
rms(total) = 0.15081E-01 rms(broyden)= 0.14790E-01
rms(prec ) = 0.17248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
3.3321 2.4608 2.4608 0.9546 0.9546 0.6576 0.6576 1.0041 1.0041 0.8856
0.8856 0.6534 0.6534 0.5342 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.32612284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83599970
PAW double counting = 34682.54512910 -34012.95912260
entropy T*S EENTRO = -0.05237516
eigenvalues EBANDS = -2587.71550966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47221947 eV
energy without entropy = -445.41984431 energy(sigma->0) = -445.45476108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1571120E-02 (-0.2738798E-04)
number of electron 326.0000074 magnetization
augmentation part 9.2014252 magnetization
Broyden mixing:
rms(total) = 0.16032E-01 rms(broyden)= 0.16019E-01
rms(prec ) = 0.18325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
3.2497 2.4314 2.4314 0.9560 0.9560 0.9792 0.9792 0.9022 0.9022 0.6565
0.6565 0.6793 0.6291 0.6291 0.3584 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.32414845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84018311
PAW double counting = 34678.04276221 -34008.45624480
entropy T*S EENTRO = -0.05243584
eigenvalues EBANDS = -2587.72368881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47379059 eV
energy without entropy = -445.42135475 energy(sigma->0) = -445.45631198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.9939234E-04 (-0.5117010E-05)
number of electron 326.0000074 magnetization
augmentation part 9.2006756 magnetization
Broyden mixing:
rms(total) = 0.13114E-01 rms(broyden)= 0.13114E-01
rms(prec ) = 0.15051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
3.2044 2.3843 2.3843 1.2452 1.2452 1.0402 1.0402 0.6554 0.6554 0.8733
0.8733 0.8918 0.8918 0.6636 0.6636 0.5345 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.29263745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84099207
PAW double counting = 34682.22059534 -34012.63393572
entropy T*S EENTRO = -0.05196843
eigenvalues EBANDS = -2587.75671778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47388998 eV
energy without entropy = -445.42192156 energy(sigma->0) = -445.45656717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1022907E-02 (-0.2021166E-04)
number of electron 326.0000074 magnetization
augmentation part 9.1955149 magnetization
Broyden mixing:
rms(total) = 0.23843E-02 rms(broyden)= 0.19904E-02
rms(prec ) = 0.24234E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
4.6522 2.8854 2.5296 1.7949 0.9726 0.9726 1.2058 0.6557 0.6557 0.8370
0.8370 0.9362 0.9362 0.8268 0.6535 0.6535 0.3584 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.17265581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84675509
PAW double counting = 34699.61568636 -34030.02999243
entropy T*S EENTRO = -0.04972653
eigenvalues EBANDS = -2587.88476154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47491289 eV
energy without entropy = -445.42518636 energy(sigma->0) = -445.45833738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7094905E-03 (-0.1620108E-04)
number of electron 326.0000074 magnetization
augmentation part 9.1950155 magnetization
Broyden mixing:
rms(total) = 0.20505E-02 rms(broyden)= 0.20425E-02
rms(prec ) = 0.21390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
5.1293 2.5623 2.5623 2.3087 0.9624 0.9624 0.9957 0.9957 0.9651 0.9651
0.8232 0.8232 0.6558 0.6558 0.7719 0.3584 0.6529 0.6529 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.08841222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84831931
PAW double counting = 34703.64739249 -34034.06289501
entropy T*S EENTRO = -0.04987012
eigenvalues EBANDS = -2587.96993880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47562238 eV
energy without entropy = -445.42575226 energy(sigma->0) = -445.45899901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.6502815E-04 (-0.2621207E-05)
number of electron 326.0000074 magnetization
augmentation part 9.1949793 magnetization
Broyden mixing:
rms(total) = 0.20741E-02 rms(broyden)= 0.20713E-02
rms(prec ) = 0.22384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
5.8101 2.8937 2.2085 2.2085 1.1334 1.1334 0.9518 0.9518 1.0115 0.9691
0.9691 0.6558 0.6558 0.7992 0.7992 0.8818 0.6543 0.6543 0.3584 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38284.02839856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84614021
PAW double counting = 34699.94953325 -34030.36413885
entropy T*S EENTRO = -0.04975892
eigenvalues EBANDS = -2588.02884651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47568741 eV
energy without entropy = -445.42592849 energy(sigma->0) = -445.45910110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5917673E-04 (-0.6712138E-06)
number of electron 326.0000074 magnetization
augmentation part 9.1954268 magnetization
Broyden mixing:
rms(total) = 0.11371E-02 rms(broyden)= 0.11359E-02
rms(prec ) = 0.12231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
6.3846 2.8951 2.4679 1.6683 1.6683 1.4428 1.4428 0.9527 0.9527 0.9422
0.9422 0.6557 0.6557 0.7971 0.7971 0.8781 0.8465 0.3584 0.5352 0.6531
0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.97262208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84427781
PAW double counting = 34697.12039370 -34027.53472826
entropy T*S EENTRO = -0.04987157
eigenvalues EBANDS = -2588.08297817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47574658 eV
energy without entropy = -445.42587502 energy(sigma->0) = -445.45912273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6565499E-04 (-0.1187574E-05)
number of electron 326.0000074 magnetization
augmentation part 9.1961779 magnetization
Broyden mixing:
rms(total) = 0.10468E-02 rms(broyden)= 0.10349E-02
rms(prec ) = 0.11972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
7.1999 2.9218 2.5184 1.8156 1.8156 1.3606 1.3606 1.1802 0.9447 0.9447
0.9762 0.9762 0.6556 0.6556 0.7863 0.7863 0.3584 0.8265 0.8265 0.5352
0.6537 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.89908363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84305805
PAW double counting = 34694.18440402 -34024.59851882
entropy T*S EENTRO = -0.05013008
eigenvalues EBANDS = -2588.15532376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47581224 eV
energy without entropy = -445.42568216 energy(sigma->0) = -445.45910221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3001292E-04 (-0.1937275E-06)
number of electron 326.0000074 magnetization
augmentation part 9.1962117 magnetization
Broyden mixing:
rms(total) = 0.11655E-02 rms(broyden)= 0.11649E-02
rms(prec ) = 0.13373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
7.5004 3.0546 2.6279 2.3535 1.4184 1.4184 1.4416 1.4416 0.9487 0.9487
0.6556 0.6556 0.9577 0.9577 0.7917 0.7917 0.3584 0.8793 0.8793 0.8388
0.6534 0.6534 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.85463631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84277885
PAW double counting = 34694.19414320 -34024.60830020
entropy T*S EENTRO = -0.05014401
eigenvalues EBANDS = -2588.19946577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47584225 eV
energy without entropy = -445.42569825 energy(sigma->0) = -445.45912758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1687955E-04 (-0.1447904E-06)
number of electron 326.0000074 magnetization
augmentation part 9.1958247 magnetization
Broyden mixing:
rms(total) = 0.13609E-03 rms(broyden)= 0.92892E-04
rms(prec ) = 0.12235E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
7.6625 3.2091 2.7742 2.3401 1.4794 1.4794 1.5192 1.5192 0.9478 0.9478
0.6556 0.6556 1.0264 1.0264 0.7897 0.7897 0.9586 0.9586 0.9376 0.3584
0.7817 0.6534 0.6534 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.81398031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84259301
PAW double counting = 34694.78154343 -34025.19578297
entropy T*S EENTRO = -0.04995737
eigenvalues EBANDS = -2588.24005690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47585913 eV
energy without entropy = -445.42590176 energy(sigma->0) = -445.45920668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1370882E-04 (-0.1157440E-06)
number of electron 326.0000074 magnetization
augmentation part 9.1956331 magnetization
Broyden mixing:
rms(total) = 0.53816E-03 rms(broyden)= 0.53417E-03
rms(prec ) = 0.60796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
7.7511 3.3470 2.7601 2.3006 2.0666 1.5115 1.5115 1.2848 1.2848 0.9500
0.9500 0.6557 0.6557 0.7909 0.7909 0.9841 0.9841 1.0295 1.0295 0.3584
0.5352 0.6534 0.6534 0.8089 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.77845329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84243779
PAW double counting = 34694.94767044 -34025.36200564
entropy T*S EENTRO = -0.04987520
eigenvalues EBANDS = -2588.27542893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47587284 eV
energy without entropy = -445.42599764 energy(sigma->0) = -445.45924778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5687409E-05 (-0.3576799E-07)
number of electron 326.0000074 magnetization
augmentation part 9.1956331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23584.31790778
-Hartree energ DENC = -38283.75818850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84218772
PAW double counting = 34694.61418018 -34025.02845670
entropy T*S EENTRO = -0.04993117
eigenvalues EBANDS = -2588.29545206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47587853 eV
energy without entropy = -445.42594736 energy(sigma->0) = -445.45923481
--------------------------------------------------------------------------------------------------------
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 -89.7813 2 -89.8025 3 -89.7766 4 -89.7755 5 -89.9582
6 -89.9613 7 -89.6432 8 -90.1216 9 -89.6405 10 -90.1116
11 -90.2543 12 -89.7440 13 -89.7746 14 -89.7571 15 -89.8209
16 -89.8719 17 -89.8112 18 -89.7649 19 -90.1166 20 -89.7615
21 -90.1248 22 -89.7721 23 -89.8299 24 -89.7823 25 -89.7783
26 -89.9839 27 -89.9467 28 -89.6092 29 -90.1262 30 -89.6295
31 -90.1148 32 -89.7603 33 -89.7783 34 -89.7552 35 -89.8262
36 -89.8130 37 -89.9957 38 -89.7768 39 -90.1084 40 -89.7947
41 -90.1237 42 -90.4491 43 -76.2609 44 -76.6842 45 -76.9082
46 -76.9052 47 -76.6572 48 -76.4073 49 -76.9041 50 -76.9071
51 -76.4687 52 -76.6735 53 -76.8978 54 -76.9063 55 -76.6820
56 -76.5738 57 -76.9108 58 -76.9000 59 -39.8729 60 -40.2127
61 -40.2395 62 -39.8823 63 -40.0674 64 -40.2451 65 -40.2137
66 -40.1539 67 -39.8036 68 -40.2227 69 -40.2401 70 -39.8463
71 -40.2401 72 -40.2075 73 -38.2448 74 -68.8846 75 -80.7541
76 -79.8290 77 -80.5605 78 -79.9495 79 -78.2084 80 -79.8270
E-fermi : -0.8083 XC(G=0): -5.5346 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0923 2.00000
2 -24.5808 2.00000
3 -24.4142 2.00000
4 -23.7224 2.00000
5 -23.2487 2.00000
6 -22.5414 2.00000
7 -21.6425 2.00000
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9 -21.5012 2.00000
10 -21.1142 2.00000
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12 -21.1102 2.00000
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14 -20.9135 2.00000
15 -20.9032 2.00000
16 -20.7544 2.00000
17 -20.6746 2.00000
18 -20.6523 2.00000
19 -20.6138 2.00000
20 -20.6072 2.00000
21 -20.3484 2.00000
22 -20.2646 2.00000
23 -15.4288 2.00000
24 -12.2854 2.00000
25 -11.5987 2.00000
26 -11.2846 2.00000
27 -11.2119 2.00000
28 -10.8610 2.00000
29 -10.8227 2.00000
30 -10.6570 2.00000
31 -10.5253 2.00000
32 -10.3387 2.00000
33 -10.3202 2.00000
34 -10.2146 2.00000
35 -10.2122 2.00000
36 -10.0879 2.00000
37 -10.0665 2.00000
38 -9.9844 2.00000
39 -9.9767 2.00000
40 -9.9486 2.00000
41 -9.6303 2.00000
42 -9.5709 2.00000
43 -9.5526 2.00000
44 -9.5287 2.00000
45 -9.4098 2.00000
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48 -9.0896 2.00000
49 -8.9898 2.00000
50 -8.7638 2.00000
51 -8.7480 2.00000
52 -8.6238 2.00000
53 -8.5713 2.00000
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55 -8.2632 2.00000
56 -8.0360 2.00000
57 -7.8581 2.00000
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60 -7.6944 2.00000
61 -7.5853 2.00000
62 -7.5618 2.00000
63 -7.4979 2.00000
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65 -7.0625 2.00000
66 -6.9982 2.00000
67 -6.9345 2.00000
68 -6.8764 2.00000
69 -6.8453 2.00000
70 -6.7868 2.00000
71 -6.7654 2.00000
72 -6.7038 2.00000
73 -6.6817 2.00000
74 -6.6300 2.00000
75 -6.4685 2.00000
76 -6.4257 2.00000
77 -6.3309 2.00000
78 -6.2493 2.00000
79 -6.1993 2.00000
80 -6.1461 2.00000
81 -5.8572 2.00000
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83 -5.6727 2.00000
84 -5.6671 2.00000
85 -5.6338 2.00000
86 -5.6201 2.00000
87 -5.5896 2.00000
88 -5.5095 2.00000
89 -5.4952 2.00000
90 -5.3853 2.00000
91 -5.3558 2.00000
92 -5.2107 2.00000
93 -5.0702 2.00000
94 -5.0058 2.00000
95 -4.9684 2.00000
96 -4.9356 2.00000
97 -4.9271 2.00000
98 -4.9109 2.00000
99 -4.8775 2.00000
100 -4.8201 2.00000
101 -4.7251 2.00000
102 -4.6697 2.00000
103 -4.6459 2.00000
104 -4.6308 2.00000
105 -4.5841 2.00000
106 -4.5591 2.00000
107 -4.5346 2.00000
108 -4.5284 2.00000
109 -4.4452 2.00000
110 -4.4172 2.00000
111 -4.3781 2.00000
112 -4.3575 2.00000
113 -4.3489 2.00000
114 -4.2948 2.00000
115 -4.2482 2.00000
116 -4.1372 2.00000
117 -4.0508 2.00000
118 -4.0419 2.00000
119 -4.0292 2.00000
120 -4.0167 2.00000
121 -3.9849 2.00000
122 -3.9589 2.00000
123 -3.9028 2.00000
124 -3.7719 2.00000
125 -3.6855 2.00000
126 -3.6401 2.00000
127 -3.6261 2.00000
128 -3.6104 2.00000
129 -3.5201 2.00000
130 -3.4684 2.00000
131 -3.4410 2.00000
132 -3.4031 2.00000
133 -3.3768 2.00000
134 -3.3505 2.00000
135 -3.2770 2.00000
136 -3.1161 2.00000
137 -3.0793 2.00000
138 -2.5750 2.00000
139 -2.5480 2.00000
140 -2.5027 2.00000
141 -2.3853 2.00000
142 -2.3696 2.00000
143 -2.3624 2.00000
144 -2.2724 2.00000
145 -2.2559 2.00000
146 -2.2506 2.00000
147 -2.2419 2.00000
148 -2.2128 2.00000
149 -2.1684 2.00000
150 -2.1659 2.00000
151 -2.1416 2.00000
152 -2.0889 2.00000
153 -1.9893 2.00000
154 -1.9574 2.00000
155 -1.8907 2.00000
156 -1.8756 2.00000
157 -1.7134 2.00000
158 -1.6740 2.00000
159 -1.5606 2.00000
160 -1.3721 2.00050
161 -1.0858 2.06444
162 -0.8802 1.56669
163 -0.7729 0.70548
164 -0.5654 -0.07088
165 0.3830 -0.00000
166 0.7050 -0.00000
167 0.7087 -0.00000
168 0.7745 -0.00000
169 0.7801 -0.00000
170 0.7894 -0.00000
171 0.9672 -0.00000
172 0.9880 -0.00000
173 1.0272 -0.00000
174 1.0658 -0.00000
175 1.1194 -0.00000
176 1.2769 -0.00000
177 1.2920 -0.00000
178 1.4409 -0.00000
179 1.6471 -0.00000
180 1.6665 -0.00000
181 1.7785 -0.00000
182 1.7857 -0.00000
183 2.1414 -0.00000
184 2.1543 -0.00000
185 2.2142 -0.00000
186 2.2915 -0.00000
187 2.3288 -0.00000
188 2.3631 -0.00000
189 2.4742 -0.00000
190 2.5185 -0.00000
191 2.5371 -0.00000
192 2.5628 -0.00000
193 2.5874 -0.00000
194 2.6369 -0.00000
195 2.6537 -0.00000
196 2.8832 -0.00000
197 2.8903 -0.00000
198 2.9445 -0.00000
199 3.0555 -0.00000
200 3.1967 -0.00000
201 3.2352 -0.00000
202 3.2584 -0.00000
203 3.2639 -0.00000
204 3.2936 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0913 2.00000
2 -24.5802 2.00000
3 -24.4144 2.00000
4 -23.7215 2.00000
5 -23.2481 2.00000
6 -22.5404 2.00000
7 -21.4856 2.00000
8 -21.4842 2.00000
9 -21.4521 2.00000
10 -21.4511 2.00000
11 -21.3338 2.00000
12 -21.3187 2.00000
13 -20.7943 2.00000
14 -20.7932 2.00000
15 -20.7550 2.00000
16 -20.7524 2.00000
17 -20.7499 2.00000
18 -20.6620 2.00000
19 -20.6060 2.00000
20 -20.5106 2.00000
21 -20.4906 2.00000
22 -20.2703 2.00000
23 -15.4279 2.00000
24 -11.7571 2.00000
25 -11.7507 2.00000
26 -11.1261 2.00000
27 -11.1047 2.00000
28 -10.8901 2.00000
29 -10.8622 2.00000
30 -10.7535 2.00000
31 -10.7394 2.00000
32 -10.6382 2.00000
33 -10.5352 2.00000
34 -10.4457 2.00000
35 -10.4171 2.00000
36 -10.2572 2.00000
37 -10.2214 2.00000
38 -10.2048 2.00000
39 -10.1480 2.00000
40 -9.6434 2.00000
41 -9.6157 2.00000
42 -9.5819 2.00000
43 -9.4945 2.00000
44 -9.4735 2.00000
45 -9.3311 2.00000
46 -9.3240 2.00000
47 -9.3167 2.00000
48 -9.2268 2.00000
49 -9.1273 2.00000
50 -8.6072 2.00000
51 -8.5840 2.00000
52 -8.5363 2.00000
53 -8.3850 2.00000
54 -8.3764 2.00000
55 -8.2873 2.00000
56 -8.1951 2.00000
57 -7.9653 2.00000
58 -7.7501 2.00000
59 -7.6258 2.00000
60 -7.4679 2.00000
61 -7.4605 2.00000
62 -7.3833 2.00000
63 -7.3448 2.00000
64 -7.2746 2.00000
65 -7.0969 2.00000
66 -7.0364 2.00000
67 -6.7974 2.00000
68 -6.7466 2.00000
69 -6.7034 2.00000
70 -6.6062 2.00000
71 -6.5678 2.00000
72 -6.4413 2.00000
73 -6.4211 2.00000
74 -6.2761 2.00000
75 -6.2537 2.00000
76 -5.9990 2.00000
77 -5.9384 2.00000
78 -5.8942 2.00000
79 -5.8505 2.00000
80 -5.7857 2.00000
81 -5.7651 2.00000
82 -5.7247 2.00000
83 -5.6339 2.00000
84 -5.5954 2.00000
85 -5.5676 2.00000
86 -5.4973 2.00000
87 -5.3996 2.00000
88 -5.3860 2.00000
89 -5.3336 2.00000
90 -5.3037 2.00000
91 -5.2887 2.00000
92 -5.2567 2.00000
93 -5.2123 2.00000
94 -5.1199 2.00000
95 -5.1018 2.00000
96 -5.0616 2.00000
97 -4.9695 2.00000
98 -4.9184 2.00000
99 -4.9064 2.00000
100 -4.8609 2.00000
101 -4.8481 2.00000
102 -4.8211 2.00000
103 -4.7832 2.00000
104 -4.7754 2.00000
105 -4.6678 2.00000
106 -4.6124 2.00000
107 -4.5960 2.00000
108 -4.5554 2.00000
109 -4.5066 2.00000
110 -4.4411 2.00000
111 -4.4208 2.00000
112 -4.4066 2.00000
113 -4.3101 2.00000
114 -4.2762 2.00000
115 -4.2589 2.00000
116 -4.2031 2.00000
117 -4.1798 2.00000
118 -4.1208 2.00000
119 -4.1106 2.00000
120 -4.0287 2.00000
121 -3.9663 2.00000
122 -3.9300 2.00000
123 -3.9116 2.00000
124 -3.8787 2.00000
125 -3.8283 2.00000
126 -3.7930 2.00000
127 -3.7532 2.00000
128 -3.7333 2.00000
129 -3.7102 2.00000
130 -3.5817 2.00000
131 -3.5587 2.00000
132 -3.3631 2.00000
133 -3.3184 2.00000
134 -3.3059 2.00000
135 -3.2853 2.00000
136 -3.2527 2.00000
137 -3.1738 2.00000
138 -3.1575 2.00000
139 -3.0274 2.00000
140 -3.0057 2.00000
141 -2.9795 2.00000
142 -2.9390 2.00000
143 -2.8215 2.00000
144 -2.8002 2.00000
145 -2.5810 2.00000
146 -2.5316 2.00000
147 -2.3693 2.00000
148 -2.3612 2.00000
149 -2.2866 2.00000
150 -2.2579 2.00000
151 -2.2387 2.00000
152 -2.1480 2.00000
153 -2.1339 2.00000
154 -2.0771 2.00000
155 -2.0373 2.00000
156 -1.9635 2.00000
157 -1.9550 2.00000
158 -1.8449 2.00000
159 -1.8267 2.00000
160 -1.7731 2.00000
161 -1.7307 2.00000
162 -1.6177 2.00000
163 -1.6062 2.00000
164 -0.7770 0.73848
165 0.4477 -0.00000
166 0.4659 -0.00000
167 0.9227 -0.00000
168 0.9270 -0.00000
169 1.5953 -0.00000
170 1.6321 -0.00000
171 1.6956 -0.00000
172 1.7006 -0.00000
173 1.7173 -0.00000
174 1.7320 -0.00000
175 1.8566 -0.00000
176 1.8777 -0.00000
177 2.0609 -0.00000
178 2.0802 -0.00000
179 2.2626 -0.00000
180 2.2755 -0.00000
181 2.3209 -0.00000
182 2.3402 -0.00000
183 2.4355 -0.00000
184 2.4483 -0.00000
185 2.4520 -0.00000
186 2.4669 -0.00000
187 2.4872 -0.00000
188 2.5076 -0.00000
189 2.6759 -0.00000
190 2.6883 -0.00000
191 2.7153 -0.00000
192 2.7257 -0.00000
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194 2.9248 -0.00000
195 3.3952 -0.00000
196 3.4091 -0.00000
197 3.4807 -0.00000
198 3.5056 -0.00000
199 3.5624 -0.00000
200 3.5811 -0.00000
201 3.5967 -0.00000
202 3.6117 -0.00000
203 3.6957 -0.00000
204 3.7501 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0919 2.00000
2 -24.5804 2.00000
3 -24.4138 2.00000
4 -23.7219 2.00000
5 -23.2483 2.00000
6 -22.5409 2.00000
7 -21.6261 2.00000
8 -21.6163 2.00000
9 -21.5009 2.00000
10 -21.1135 2.00000
11 -21.1119 2.00000
12 -21.1098 2.00000
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14 -20.9135 2.00000
15 -20.9031 2.00000
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18 -20.6492 2.00000
19 -20.6345 2.00000
20 -20.6071 2.00000
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22 -20.2684 2.00000
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25 -12.0035 2.00000
26 -11.3909 2.00000
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34 -10.1854 2.00000
35 -10.0857 2.00000
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80 -6.0959 2.00000
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95 -5.1472 2.00000
96 -5.0936 2.00000
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98 -5.0130 2.00000
99 -4.9402 2.00000
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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 29742.85467-35434.49036 29275.88786 79.47944 46.46393 81.96494
Hartree 34126.89630-29076.36212 33233.19177 28.86204 54.27140 64.86065
E(xc) -1327.96551 -1329.75991 -1327.59559 0.22543 -0.05632 -0.04368
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augment -23.39357 -20.46660 -23.84773 -0.06384 0.13953 1.03995
Kinetic 4559.67877 4546.93099 4509.76325 1.92131 4.70406 1.64845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3818447 -18.5529079 -16.6773354 -1.7084118 -0.7803963 -0.4797688
in kB -4.8614161 -14.1328110 -12.7040802 -1.3013950 -0.5944725 -0.3654673
external PRESSURE = -10.5661025 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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-.504E+02 -.443E+03 -.126E+02 0.718E+02 0.465E+03 0.190E+02 -.215E+02 -.224E+02 -.638E+01 -.153E-03 0.205E-02 -.152E-03
0.258E+02 0.627E+03 0.503E+02 -.494E+02 -.648E+03 -.567E+02 0.236E+02 0.212E+02 0.641E+01 0.140E-04 -.996E-04 -.171E-03
0.260E+02 0.627E+03 -.499E+02 -.498E+02 -.648E+03 0.565E+02 0.238E+02 0.210E+02 -.654E+01 0.127E-04 -.721E-03 -.224E-03
-.442E+02 -.455E+03 0.132E+02 0.663E+02 0.476E+03 -.196E+02 -.221E+02 -.211E+02 0.642E+01 -.116E-03 0.128E-02 -.548E-03
-.171E+02 -.203E+03 -.265E+02 0.168E+02 0.198E+03 0.937E+01 0.375E+00 0.471E+01 0.171E+02 -.860E-03 0.346E-02 -.108E-02
0.260E+02 0.628E+03 0.507E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.210E+02 0.652E+01 0.110E-04 -.658E-03 0.314E-03
0.261E+02 0.624E+03 -.505E+02 -.497E+02 -.645E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 0.114E-04 -.871E-04 0.799E-04
0.398E+02 -.833E+02 0.323E+02 -.449E+02 0.842E+02 -.369E+02 0.506E+01 -.796E+00 0.449E+01 0.909E-05 0.229E-03 -.518E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.790E+00 -.468E+01 0.166E-04 -.498E-05 -.230E-05
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.859E+00 0.471E+01 0.269E-04 -.118E-03 -.258E-04
0.438E+02 -.869E+02 -.272E+02 -.491E+02 0.881E+02 0.316E+02 0.530E+01 -.122E+01 -.434E+01 -.298E-05 0.244E-03 -.521E-04
0.544E+02 -.104E+03 0.933E+01 -.595E+02 0.108E+03 -.128E+02 0.562E+01 -.417E+01 0.359E+01 0.124E-03 0.352E-03 -.984E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.854E+00 -.471E+01 0.195E-04 -.113E-03 0.392E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.867E+00 0.465E+01 0.150E-04 -.647E-05 -.105E-04
-.284E+02 -.127E+03 0.342E+02 0.326E+02 0.134E+03 -.355E+02 -.435E+01 -.655E+01 0.144E+01 -.560E-04 0.388E-03 0.189E-03
0.369E+02 -.815E+02 0.300E+02 -.419E+02 0.824E+02 -.343E+02 0.509E+01 -.838E+00 0.432E+01 -.361E-05 0.277E-03 -.477E-04
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.111E+03 0.355E+02 -.529E+01 0.880E+00 -.467E+01 0.180E-04 -.105E-04 -.178E-05
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.853E+00 0.471E+01 0.176E-04 -.117E-03 -.215E-04
0.345E+02 -.854E+02 -.317E+02 -.395E+02 0.864E+02 0.361E+02 0.505E+01 -.977E+00 -.444E+01 -.553E-04 0.228E-03 -.458E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 0.236E-04 -.117E-03 0.424E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.826E+00 0.466E+01 0.131E-04 -.577E-05 -.141E-04
0.495E+01 -.464E+02 -.526E+01 -.481E+01 0.386E+02 0.491E+01 -.140E+00 0.769E+01 0.357E+00 0.818E-04 -.728E-03 -.119E-03
0.663E+02 -.570E+03 -.102E+03 -.734E+02 0.584E+03 0.105E+03 0.698E+01 -.135E+02 -.262E+01 0.851E-03 0.190E-03 -.556E-03
-.227E+03 -.797E+03 -.725E+02 0.270E+03 0.813E+03 0.623E+02 -.431E+02 -.161E+02 0.104E+02 -.259E-02 0.962E-03 -.169E-02
0.852E+02 -.819E+03 0.360E+03 -.942E+02 0.833E+03 -.403E+03 0.889E+01 -.145E+02 0.424E+02 0.168E-02 0.119E-02 0.288E-02
0.419E+02 -.801E+03 -.331E+03 -.542E+02 0.818E+03 0.374E+03 0.124E+02 -.171E+02 -.431E+02 -.121E-02 0.782E-03 -.384E-02
0.213E+03 -.743E+03 -.946E+01 -.246E+03 0.750E+03 0.210E+02 0.335E+02 -.684E+01 -.116E+02 0.250E-02 0.185E-02 0.167E-02
0.218E+02 -.806E+03 -.381E+02 -.228E+02 0.856E+03 0.405E+02 0.958E+00 -.496E+02 -.230E+01 0.230E-03 -.345E-02 -.461E-03
-.235E+03 -.787E+03 0.243E+03 0.259E+03 0.797E+03 -.251E+03 -.242E+02 -.102E+02 0.802E+01 -.265E-02 0.124E-02 0.590E-02
-----------------------------------------------------------------------------------------------
-.609E+02 0.601E+02 0.263E+02 -.568E-13 0.114E-11 -.284E-13 0.610E+02 -.602E+02 -.263E+02 -.447E-03 0.336E-01 0.339E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50797 7.79018 0.68443 -0.003275 0.018507 0.015614
6.51076 9.75716 4.82212 0.008166 -0.003358 0.008831
0.76128 7.78641 2.09459 -0.007948 0.011101 -0.003054
0.76337 9.71602 3.45256 -0.019367 -0.012910 -0.007427
6.57477 13.69287 4.75271 -0.006293 -0.038703 -0.064207
0.80525 13.62944 3.33126 0.080512 0.004141 0.026907
6.53414 11.62686 0.69739 -0.005588 -0.004990 -0.018650
6.47840 5.81607 4.79284 -0.000105 -0.003877 -0.007724
0.77112 11.62142 2.10474 0.015621 -0.020428 -0.025660
0.73041 5.79812 3.40309 -0.002041 0.008705 0.000534
2.65454 16.77082 5.60268 0.218938 -0.013470 -0.108643
6.50967 7.79808 6.12204 0.000890 0.000875 0.006335
6.51895 9.72865 10.17360 -0.006610 -0.017075 -0.016353
0.76433 7.82756 7.52166 -0.005170 -0.023926 -0.026687
0.76759 9.81518 8.79413 0.003264 -0.058078 0.053177
6.51952 13.62796 10.28133 0.061705 0.022745 -0.012250
0.81005 13.74016 8.96822 -0.036780 -0.381402 0.065522
6.52075 11.74679 6.10409 -0.002915 -0.014341 0.030147
6.47886 5.79735 10.21609 -0.000058 0.017493 0.001587
0.76570 11.82158 7.52284 0.000100 -0.040878 0.021657
0.73333 5.82752 8.82955 -0.001746 -0.004205 0.015577
2.67484 7.78510 0.68298 0.007585 0.013033 0.019029
2.67726 9.78668 4.82321 0.006296 -0.001553 -0.024811
4.58937 7.79506 2.09606 0.011745 -0.001182 -0.014241
4.59513 9.72633 3.45320 0.031939 -0.027611 -0.008611
2.74408 13.72834 4.70802 0.002704 -0.068497 -0.028065
4.67148 13.63131 3.32852 -0.072449 0.036970 0.070304
2.69674 11.59794 0.73981 0.027553 -0.021171 -0.012450
2.64603 5.82343 4.79109 0.004288 -0.014112 -0.015790
4.62981 11.62345 2.09217 0.017735 0.018374 0.043400
4.56216 5.80389 3.40285 0.006196 0.013201 0.001476
2.67397 7.81455 6.11171 0.009162 -0.021031 0.032707
2.67716 9.72453 10.18047 0.016203 -0.004392 -0.013880
4.58829 7.80676 7.51522 0.011835 0.005340 -0.002821
4.59528 9.78059 8.80551 0.010966 -0.015330 0.035384
2.70110 13.57885 10.33760 0.032818 0.021652 -0.015137
4.58669 13.67304 8.93228 0.046162 0.023246 0.010636
2.67575 11.78152 6.10551 0.016866 0.109886 -0.029058
2.64751 5.79504 10.21740 0.004531 -0.002999 -0.002578
4.59589 11.76374 7.50489 0.005210 0.030365 0.011284
4.56192 5.81368 8.82831 0.005359 -0.001732 0.007834
4.55910 16.71671 8.06661 -0.176018 0.048718 0.043442
2.82291 15.11130 5.55901 0.048437 0.069174 -0.009605
0.84376 14.93946 2.28608 -0.007062 -0.030482 -0.007507
2.56393 4.52214 5.86209 -0.004706 0.009870 0.016278
0.64629 4.48818 2.34223 0.001968 0.009929 -0.001290
2.79990 14.90747 0.52405 0.020946 0.002412 0.037376
1.10798 15.19299 8.26866 -0.643101 0.427178 -0.340293
2.56202 4.48877 0.44466 -0.000688 -0.003950 0.003360
0.64813 4.54000 7.74206 -0.000374 0.009789 -0.006455
6.61591 14.98382 5.77804 0.143141 0.130767 0.026261
4.71344 14.95807 2.30370 0.030530 -0.034117 -0.013919
6.39398 4.51413 5.86329 0.001247 0.003812 0.006092
4.47964 4.49483 2.34047 -0.000131 0.014821 -0.000582
6.59263 14.94635 0.48532 0.015993 0.007026 -0.001947
4.57291 15.08005 8.07912 0.022876 0.042665 0.028253
6.39474 4.48956 0.44231 0.006005 0.012242 -0.002710
4.48013 4.52291 7.74475 0.001699 0.006148 -0.002116
0.08093 15.02046 1.62811 -0.036528 0.044645 -0.025808
7.15335 4.43431 6.51692 0.002158 -0.005934 0.000258
1.40359 4.39947 1.68870 0.002375 -0.001311 0.004595
2.01930 15.04778 1.14570 -0.012973 0.018938 0.036112
0.37711 15.69022 7.82387 0.532067 -0.116602 0.125370
7.15243 4.40154 1.09540 -0.000930 -0.004947 -0.001523
1.40955 4.44899 7.09204 0.001482 0.004438 0.002050
7.16287 15.77619 5.57155 -0.065059 -0.006015 0.074218
3.93569 15.04552 1.65954 0.003106 0.019145 -0.003921
3.32427 4.42989 6.51249 0.002407 0.008396 0.000651
5.23723 4.40693 1.68697 -0.002159 -0.003879 0.006279
5.82864 15.05458 1.13919 -0.000279 0.021356 0.013883
3.32020 4.40296 1.09757 -0.001023 -0.006260 -0.001470
5.24042 4.43790 7.09234 0.001643 -0.006210 0.003498
3.30199 19.15429 7.16917 -0.006720 -0.121892 0.005621
3.38611 17.40832 7.04077 -0.157648 0.327010 0.076369
6.05177 17.18880 7.74322 -0.066716 -0.037689 0.086099
2.32833 17.24812 4.10037 -0.090956 0.133031 -0.122786
4.17699 17.23643 9.52453 0.161009 -0.084785 0.211891
1.06004 16.89189 6.10009 0.174352 -0.031339 -0.090685
3.28307 20.11541 7.21470 -0.017134 0.125825 0.018801
4.39754 17.33974 5.30027 -0.377239 -0.540308 -0.213984
-----------------------------------------------------------------------------------
total drift: 0.051178 0.003352 0.037097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4758785286 eV
energy without entropy= -445.4259473618 energy(sigma->0) = -445.45923481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 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 0.919 0.153 1.784
7 0.726 0.938 0.059 1.723
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 1.811
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.728 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 0.725 0.923 0.056 1.703
25 0.723 0.932 0.062 1.717
26 0.704 0.914 0.178 1.796
27 0.714 0.916 0.152 1.781
28 0.726 0.945 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 0.925 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 0.936 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 1.698
41 0.706 0.915 0.148 1.769
42 0.628 0.955 0.487 2.070
43 1.237 2.969 0.005 4.211
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 1.250 2.931 0.010 4.192
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 2.935 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 0.144 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 1.028 2.025 0.007 3.061
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 3.748 0.007 5.226
80 1.488 3.657 0.003 5.149
--------------------------------------------------
tot 61.83 110.33 5.02 177.18
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 800.772
User time (sec): 798.840
System time (sec): 1.932
Elapsed time (sec): 800.806
Maximum memory used (kb): 1605668.
Average memory used (kb): N/A
Minor page faults: 192070
Major page faults: 0
Voluntary context switches: 8430