iterations/neb0_image03_iter66_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 22:57:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 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 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.939 0.622 0.519- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.439 0.726 0.650- 74 1.08
74 0.449 0.684 0.644- 73 1.08 11 1.68 42 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.125 0.668 0.547- 11 1.62
79 0.454 0.786 0.640-
80 0.581 0.765 0.514-
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)
0.848453990 0.307227290 0.063050330
0.848830020 0.385249030 0.444866190
0.098433030 0.307096850 0.193136460
0.098580790 0.383326140 0.318086610
0.856016150 0.540996530 0.436822570
0.103466490 0.537494190 0.307535630
0.850450300 0.458893520 0.064633910
0.845201480 0.229350520 0.442143080
0.099539570 0.458456370 0.193086710
0.095093860 0.228606340 0.314022920
0.331993220 0.657334790 0.528629190
0.848941610 0.307726110 0.564627250
0.849425340 0.383875570 0.939057700
0.099035170 0.308338600 0.693842230
0.099438650 0.386551880 0.812281260
0.850841190 0.537769240 0.949079590
0.101976840 0.541632730 0.824574580
0.850047020 0.463967770 0.562838720
0.845158580 0.228532230 0.942587700
0.099097100 0.465324720 0.693401290
0.095279870 0.229472780 0.814791060
0.348331260 0.307069270 0.063039000
0.348845130 0.385380780 0.444499370
0.598319440 0.307210660 0.193153040
0.599108180 0.383575510 0.317896560
0.354026870 0.540073890 0.434447630
0.606329530 0.538364320 0.308804380
0.350591710 0.458043880 0.067105080
0.345148510 0.229292580 0.442010630
0.601788270 0.459016930 0.193587640
0.595157700 0.228676620 0.314051710
0.348642700 0.307780540 0.564213660
0.349231110 0.383684820 0.939389810
0.598598070 0.307914700 0.693457610
0.599206110 0.385800080 0.812429130
0.350528670 0.536548820 0.952169270
0.598379390 0.539552030 0.824261140
0.348952810 0.463848810 0.563237970
0.345142150 0.228468130 0.942683710
0.599474610 0.464113220 0.692575330
0.595080870 0.229274420 0.814755090
0.597052300 0.658946350 0.743177890
0.354194890 0.593041970 0.522340990
0.110970580 0.589753030 0.211840750
0.334205050 0.177993700 0.541117490
0.083916850 0.176900350 0.216048310
0.362937500 0.588782890 0.047472030
0.126015620 0.598771890 0.753883520
0.334049720 0.176904710 0.041035030
0.084254330 0.178582510 0.714555750
0.853738380 0.593460390 0.527265800
0.614377570 0.590134500 0.211953690
0.834044890 0.178088500 0.541343410
0.584205970 0.177000100 0.215983550
0.861765890 0.589968870 0.044843830
0.593836820 0.594370490 0.743493280
0.834097690 0.176957480 0.040937980
0.584171740 0.178303280 0.714757030
0.011276540 0.593383940 0.151315580
0.933257580 0.174773590 0.601519920
0.182835170 0.173352820 0.155853880
0.262333830 0.593837080 0.106390720
0.027642510 0.622298750 0.735659620
0.933009890 0.173445640 0.101170780
0.183581470 0.175033550 0.654532440
0.938983250 0.622254540 0.518594210
0.513158090 0.594027270 0.152700850
0.433375390 0.174521990 0.601254510
0.683098380 0.173513550 0.155728050
0.761617730 0.594237320 0.104818270
0.432977990 0.173442610 0.101261090
0.683446530 0.174911410 0.654630830
0.439044500 0.725865190 0.650073700
0.449346270 0.683590220 0.643925450
0.797697710 0.674851000 0.718498400
0.365439390 0.679781540 0.392938950
0.560153020 0.679474730 0.880204500
0.124668500 0.667858240 0.546787630
0.454420820 0.785824940 0.639616050
0.580658890 0.765280150 0.513862890
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)
0.84845399 0.30722729 0.06305033
0.84883002 0.38524903 0.44486619
0.09843303 0.30709685 0.19313646
0.09858079 0.38332614 0.31808661
0.85601615 0.54099653 0.43682257
0.10346649 0.53749419 0.30753563
0.85045030 0.45889352 0.06463391
0.84520148 0.22935052 0.44214308
0.09953957 0.45845637 0.19308671
0.09509386 0.22860634 0.31402292
0.33199322 0.65733479 0.52862919
0.84894161 0.30772611 0.56462725
0.84942534 0.38387557 0.93905770
0.09903517 0.30833860 0.69384223
0.09943865 0.38655188 0.81228126
0.85084119 0.53776924 0.94907959
0.10197684 0.54163273 0.82457458
0.85004702 0.46396777 0.56283872
0.84515858 0.22853223 0.94258770
0.09909710 0.46532472 0.69340129
0.09527987 0.22947278 0.81479106
0.34833126 0.30706927 0.06303900
0.34884513 0.38538078 0.44449937
0.59831944 0.30721066 0.19315304
0.59910818 0.38357551 0.31789656
0.35402687 0.54007389 0.43444763
0.60632953 0.53836432 0.30880438
0.35059171 0.45804388 0.06710508
0.34514851 0.22929258 0.44201063
0.60178827 0.45901693 0.19358764
0.59515770 0.22867662 0.31405171
0.34864270 0.30778054 0.56421366
0.34923111 0.38368482 0.93938981
0.59859807 0.30791470 0.69345761
0.59920611 0.38580008 0.81242913
0.35052867 0.53654882 0.95216927
0.59837939 0.53955203 0.82426114
0.34895281 0.46384881 0.56323797
0.34514215 0.22846813 0.94268371
0.59947461 0.46411322 0.69257533
0.59508087 0.22927442 0.81475509
0.59705230 0.65894635 0.74317789
0.35419489 0.59304197 0.52234099
0.11097058 0.58975303 0.21184075
0.33420505 0.17799370 0.54111749
0.08391685 0.17690035 0.21604831
0.36293750 0.58878289 0.04747203
0.12601562 0.59877189 0.75388352
0.33404972 0.17690471 0.04103503
0.08425433 0.17858251 0.71455575
0.85373838 0.59346039 0.52726580
0.61437757 0.59013450 0.21195369
0.83404489 0.17808850 0.54134341
0.58420597 0.17700010 0.21598355
0.86176589 0.58996887 0.04484383
0.59383682 0.59437049 0.74349328
0.83409769 0.17695748 0.04093798
0.58417174 0.17830328 0.71475703
0.01127654 0.59338394 0.15131558
0.93325758 0.17477359 0.60151992
0.18283517 0.17335282 0.15585388
0.26233383 0.59383708 0.10639072
0.02764251 0.62229875 0.73565962
0.93300989 0.17344564 0.10117078
0.18358147 0.17503355 0.65453244
0.93898325 0.62225454 0.51859421
0.51315809 0.59402727 0.15270085
0.43337539 0.17452199 0.60125451
0.68309838 0.17351355 0.15572805
0.76161773 0.59423732 0.10481827
0.43297799 0.17344261 0.10126109
0.68344653 0.17491141 0.65463083
0.43904450 0.72586519 0.65007370
0.44934627 0.68359022 0.64392545
0.79769771 0.67485100 0.71849840
0.36543939 0.67978154 0.39293895
0.56015302 0.67947473 0.88020450
0.12466850 0.66785824 0.54678763
0.45442082 0.78582494 0.63961605
0.58065889 0.76528015 0.51386289
position of ions in cartesian coordinates (Angst):
6.50178777 7.78089979 0.68329282
6.50466933 9.75689398 4.82113057
0.75430215 7.77759624 2.09307003
0.75543445 9.70819449 3.44718730
6.55973736 13.70138632 4.73395976
0.79287406 13.61268535 3.33284358
6.51708569 11.62202907 0.70045449
6.47686346 5.80857714 4.79161952
0.76278168 11.61095772 2.09253088
0.72871376 5.78972989 3.40314803
2.54409724 16.64779236 5.72889198
6.50552445 7.79353301 6.11901231
6.50923132 9.72210946 10.17681245
0.75891641 7.80904505 7.51934865
0.76200832 9.78989022 8.80290321
6.52008112 13.61965133 10.28542228
0.78145872 13.71749885 8.93612911
6.51399532 11.75054054 6.09962955
6.47653471 5.78785296 10.21506798
0.75939099 11.78490692 7.51457006
0.73013917 5.81167352 8.83010256
2.66929728 7.77689775 0.68317003
2.67323512 9.76023071 4.81715524
4.58498170 7.78047862 2.09324971
4.59102589 9.71451008 3.44512767
2.71294331 13.67801935 4.70822192
4.64636382 13.63472244 3.34659336
2.68661933 11.60051091 0.72723520
2.64490755 5.80710974 4.79018412
4.61156369 11.62515457 2.09795959
4.56075297 5.79150981 3.40346003
2.67168387 7.79491151 6.11453013
2.67619292 9.71727849 10.18041161
4.58711687 7.79830928 7.51518042
4.59177634 9.77084999 8.80450571
2.68613625 13.58874273 10.31890594
4.58544110 13.66480262 8.93273228
2.67406028 11.74752773 6.10395632
2.64485881 5.78622955 10.21610846
4.59383388 11.75422423 7.50561892
4.56016421 5.80664982 8.82971275
4.57527148 16.68860705 8.05401202
2.71423086 15.01949954 5.66074512
0.85037865 14.93620319 2.29577329
2.56104672 4.50790404 5.86423093
0.64306321 4.48021364 2.34137171
2.78122636 14.91163323 0.51446673
0.96567030 15.16461664 8.17003172
2.55985641 4.48032407 0.44470729
0.64564936 4.52281636 7.74382645
6.54228258 15.03009653 5.71411656
4.70803676 14.94586437 2.29699725
6.39136940 4.51030497 5.86667928
4.47682877 4.48273993 2.34066989
6.60379819 14.94166960 0.48598425
4.55063094 15.05314590 8.05742998
6.39177401 4.48166053 0.44365553
4.47656646 4.51574453 7.74600777
0.08641325 15.02816034 1.63984628
7.15164616 4.42635090 6.51882777
1.40108419 4.39036819 1.68902902
2.01029037 15.03963666 1.15298389
0.21182732 15.76046260 7.97253457
7.14974809 4.39271897 1.09641405
1.40680316 4.43293469 7.09333823
7.19552254 15.75934293 5.62014029
3.93238176 15.04445345 1.65485881
3.32099895 4.41997882 6.51595145
5.23465120 4.39443887 1.68766537
5.83635283 15.04977321 1.13594284
3.31795364 4.39264223 1.09739276
5.23731910 4.42984135 7.09440451
3.36444191 18.38340697 7.04501771
3.44338540 17.31274263 6.97838752
6.11283732 17.09141140 7.78655397
2.80039859 17.21628324 4.25838157
4.29250861 17.20851291 9.53900502
0.95534718 16.91431136 5.92567971
3.48227219 19.90195960 6.93168543
4.44964714 19.38163813 5.56886574
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2359
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098081E+04 (-0.1159931E+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 = 22469.78537027
-Hartree energ DENC = -36653.24393842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72896793
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01096938
eigenvalues EBANDS = -528.28761957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.08110247 eV
energy without entropy = 2098.07013309 energy(sigma->0) = 2098.07744601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236734E+04 (-0.2146003E+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 = 22469.78537027
-Hartree energ DENC = -36653.24393842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72896793
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00428554
eigenvalues EBANDS = -2765.01503787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.65299967 eV
energy without entropy = -138.65728521 energy(sigma->0) = -138.65442818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3250799E+03 (-0.3194097E+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 = 22469.78537027
-Hartree energ DENC = -36653.24393842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72896793
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03200151
eigenvalues EBANDS = -3090.05869842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.73294727 eV
energy without entropy = -463.70094576 energy(sigma->0) = -463.72228010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1304568E+02 (-0.1300101E+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 = 22469.78537027
-Hartree energ DENC = -36653.24393842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72896793
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02993389
eigenvalues EBANDS = -3103.10644754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.77862876 eV
energy without entropy = -476.74869487 energy(sigma->0) = -476.76865080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4326768E+00 (-0.4324884E+00)
number of electron 325.9999939 magnetization
augmentation part 12.3280584 magnetization
Broyden mixing:
rms(total) = 0.43267E+01 rms(broyden)= 0.43236E+01
rms(prec ) = 0.45288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -36653.24393842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72896793
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03001330
eigenvalues EBANDS = -3103.53904492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.21130555 eV
energy without entropy = -477.18129226 energy(sigma->0) = -477.20130112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2354015E+02 (-0.1481162E+02)
number of electron 325.9999953 magnetization
augmentation part 7.8914599 magnetization
Broyden mixing:
rms(total) = 0.41882E+01 rms(broyden)= 0.41861E+01
rms(prec ) = 0.45938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37044.01867871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86289824
PAW double counting = 19956.61635779 -19288.14077311
entropy T*S EENTRO = 0.01890356
eigenvalues EBANDS = -2709.67710568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.67115344 eV
energy without entropy = -453.69005700 energy(sigma->0) = -453.67745463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3253922E-01 (-0.8334338E+01)
number of electron 325.9999966 magnetization
augmentation part 9.6053556 magnetization
Broyden mixing:
rms(total) = 0.21888E+01 rms(broyden)= 0.21857E+01
rms(prec ) = 0.23259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
1.1588 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37078.05105805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41183249
PAW double counting = 23476.45417374 -22806.05684385
entropy T*S EENTRO = -0.02104461
eigenvalues EBANDS = -2676.04291841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.63861422 eV
energy without entropy = -453.61756961 energy(sigma->0) = -453.63159935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6605347E+01 (-0.9695419E+00)
number of electron 325.9999964 magnetization
augmentation part 9.6483353 magnetization
Broyden mixing:
rms(total) = 0.13695E+01 rms(broyden)= 0.13694E+01
rms(prec ) = 0.15046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
0.3984 0.9493 1.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37126.64623808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23891669
PAW double counting = 29027.88454939 -28358.44709546
entropy T*S EENTRO = -0.01596675
eigenvalues EBANDS = -2624.71467750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.03326723 eV
energy without entropy = -447.01730048 energy(sigma->0) = -447.02794498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1387581E+00 (-0.2421776E+01)
number of electron 325.9999966 magnetization
augmentation part 8.8339724 magnetization
Broyden mixing:
rms(total) = 0.11844E+01 rms(broyden)= 0.11741E+01
rms(prec ) = 0.12338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.9672 0.9653 0.3847 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37153.69020058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56172177
PAW double counting = 34834.02037304 -34165.73443525
entropy T*S EENTRO = 0.05054183
eigenvalues EBANDS = -2603.04727057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17202529 eV
energy without entropy = -447.22256712 energy(sigma->0) = -447.18887256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7899564E+00 (-0.3683993E+00)
number of electron 325.9999975 magnetization
augmentation part 8.7926722 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.11004E+01
rms(prec ) = 0.11593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
1.8854 0.9668 0.3977 0.5277 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37154.46798836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58446727
PAW double counting = 34922.46908960 -34253.91623652
entropy T*S EENTRO = 0.02808519
eigenvalues EBANDS = -2601.74673056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38206889 eV
energy without entropy = -446.41015408 energy(sigma->0) = -446.39143062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8822962E+00 (-0.6430775E-01)
number of electron 325.9999965 magnetization
augmentation part 8.8581820 magnetization
Broyden mixing:
rms(total) = 0.91987E+00 rms(broyden)= 0.91954E+00
rms(prec ) = 0.97430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
1.4878 1.3078 1.3078 0.8930 0.4246 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37153.45431155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22509638
PAW double counting = 34467.24365756 -33798.33241951
entropy T*S EENTRO = 0.00547186
eigenvalues EBANDS = -2601.85451194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49977272 eV
energy without entropy = -445.50524458 energy(sigma->0) = -445.50159668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2002635E+00 (-0.7048251E+00)
number of electron 325.9999964 magnetization
augmentation part 9.6745586 magnetization
Broyden mixing:
rms(total) = 0.11569E+01 rms(broyden)= 0.11462E+01
rms(prec ) = 0.12728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
2.2595 0.8629 0.8629 0.9790 0.9790 0.3844 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37159.99024967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32397698
PAW double counting = 33389.13128648 -32719.41239607
entropy T*S EENTRO = -0.00839219
eigenvalues EBANDS = -2595.01097922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29950922 eV
energy without entropy = -445.29111703 energy(sigma->0) = -445.29671182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8707515E+00 (-0.1238513E+00)
number of electron 325.9999978 magnetization
augmentation part 8.9591423 magnetization
Broyden mixing:
rms(total) = 0.55442E+00 rms(broyden)= 0.53826E+00
rms(prec ) = 0.58664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
2.3541 0.9774 0.9774 0.8057 0.8057 0.4473 0.4079 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37161.40639630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95835444
PAW double counting = 34679.35733254 -34009.93524811
entropy T*S EENTRO = 0.01562924
eigenvalues EBANDS = -2594.08567402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42875773 eV
energy without entropy = -444.44438697 energy(sigma->0) = -444.43396748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2183998E+00 (-0.2684688E-01)
number of electron 325.9999974 magnetization
augmentation part 9.0521418 magnetization
Broyden mixing:
rms(total) = 0.24835E+00 rms(broyden)= 0.24829E+00
rms(prec ) = 0.26870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9353
2.3314 1.2767 1.2767 0.9842 0.6060 0.6060 0.5809 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37165.23762726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95018863
PAW double counting = 34658.93094641 -33989.46373792
entropy T*S EENTRO = -0.02819906
eigenvalues EBANDS = -2590.02917324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21035796 eV
energy without entropy = -444.18215891 energy(sigma->0) = -444.20095828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2364777E-01 (-0.2076721E-01)
number of electron 325.9999971 magnetization
augmentation part 9.1855275 magnetization
Broyden mixing:
rms(total) = 0.11623E+00 rms(broyden)= 0.11295E+00
rms(prec ) = 0.11931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0254
2.4651 1.5666 1.5666 1.0236 1.0236 0.6114 0.6114 0.6297 0.3782 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37168.29115698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91673992
PAW double counting = 34649.84192573 -33980.28162669
entropy T*S EENTRO = -0.04110662
eigenvalues EBANDS = -2586.99873003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18671019 eV
energy without entropy = -444.14560357 energy(sigma->0) = -444.17300799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2940464E-01 (-0.3326604E-02)
number of electron 325.9999972 magnetization
augmentation part 9.1555174 magnetization
Broyden mixing:
rms(total) = 0.55129E-01 rms(broyden)= 0.55100E-01
rms(prec ) = 0.58671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.5198 1.7173 1.1762 1.1762 1.2780 0.5934 0.5934 0.8360 0.6864 0.3780
0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37173.63074362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13846439
PAW double counting = 34815.70149686 -34146.13628789
entropy T*S EENTRO = -0.03309558
eigenvalues EBANDS = -2581.92319347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21611484 eV
energy without entropy = -444.18301926 energy(sigma->0) = -444.20508298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1585665E-01 (-0.1182048E-02)
number of electron 325.9999971 magnetization
augmentation part 9.2402063 magnetization
Broyden mixing:
rms(total) = 0.20308E+00 rms(broyden)= 0.20199E+00
rms(prec ) = 0.22425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.3387 2.3387 1.1733 1.1733 1.1935 0.9502 0.6250 0.6250 0.5276 0.5276
0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37175.43930965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16803176
PAW double counting = 34816.42084169 -34146.82289699
entropy T*S EENTRO = -0.06059058
eigenvalues EBANDS = -2580.16529219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23197149 eV
energy without entropy = -444.17138091 energy(sigma->0) = -444.21177463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2142282E-01 (-0.4504158E-03)
number of electron 325.9999972 magnetization
augmentation part 9.1694252 magnetization
Broyden mixing:
rms(total) = 0.48711E-01 rms(broyden)= 0.46926E-01
rms(prec ) = 0.51379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.5005 2.0250 2.0250 1.2259 1.2259 0.9572 0.9572 0.6434 0.6434 0.5387
0.5387 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37175.59686289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20010978
PAW double counting = 34822.36486063 -34152.77489101
entropy T*S EENTRO = -0.03847292
eigenvalues EBANDS = -2580.03253672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21054867 eV
energy without entropy = -444.17207575 energy(sigma->0) = -444.19772436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9266678E-02 (-0.5916661E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1302931 magnetization
Broyden mixing:
rms(total) = 0.55547E-01 rms(broyden)= 0.54379E-01
rms(prec ) = 0.59518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.6065 2.6065 1.6156 1.2395 1.2395 1.0829 1.0829 0.6428 0.6428 0.7371
0.5412 0.5412 0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37176.40667173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25628422
PAW double counting = 34856.28869875 -34186.72039551
entropy T*S EENTRO = -0.02405792
eigenvalues EBANDS = -2579.28091763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21981534 eV
energy without entropy = -444.19575742 energy(sigma->0) = -444.21179604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6834115E-03 (-0.1710268E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1487732 magnetization
Broyden mixing:
rms(total) = 0.99761E-02 rms(broyden)= 0.96865E-02
rms(prec ) = 0.10680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.8542 1.8885 1.5224 1.5224 1.2104 1.2104 1.1082 0.8632 0.8632 0.6479
0.6479 0.5467 0.5467 0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37177.44872652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27231685
PAW double counting = 34850.34816923 -34180.77451246
entropy T*S EENTRO = -0.03101674
eigenvalues EBANDS = -2578.25397360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22049876 eV
energy without entropy = -444.18948201 energy(sigma->0) = -444.21015984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1371330E-02 (-0.3130970E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1403844 magnetization
Broyden mixing:
rms(total) = 0.28026E-01 rms(broyden)= 0.27971E-01
rms(prec ) = 0.30872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
2.9766 2.0310 1.6809 1.3412 1.3412 1.2462 1.2462 0.9402 0.9402 0.6404
0.6404 0.6787 0.3790 0.3790 0.5294 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37177.58290113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28395260
PAW double counting = 34860.87027157 -34191.30230346
entropy T*S EENTRO = -0.02754905
eigenvalues EBANDS = -2578.13058510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22187009 eV
energy without entropy = -444.19432103 energy(sigma->0) = -444.21268707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4914695E-03 (-0.3095567E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1491618 magnetization
Broyden mixing:
rms(total) = 0.62177E-02 rms(broyden)= 0.59060E-02
rms(prec ) = 0.67848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.7246 2.2767 2.2767 1.2755 1.2755 1.3561 1.3561 1.0921 0.6407 0.6407
0.8392 0.8392 0.8258 0.3790 0.3790 0.5402 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37178.18264752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29015341
PAW double counting = 34863.16249757 -34193.59980105
entropy T*S EENTRO = -0.03116285
eigenvalues EBANDS = -2577.52864559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22236155 eV
energy without entropy = -444.19119871 energy(sigma->0) = -444.21197394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1824909E-02 (-0.2219129E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1580366 magnetization
Broyden mixing:
rms(total) = 0.14901E-01 rms(broyden)= 0.14722E-01
rms(prec ) = 0.16347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
3.7757 2.7066 2.2565 1.3905 1.3905 1.2536 1.2536 1.1258 0.9660 0.9660
0.6406 0.6406 0.7927 0.7927 0.3790 0.3790 0.5396 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37178.62717191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28636117
PAW double counting = 34857.91125685 -34188.35116953
entropy T*S EENTRO = -0.03413538
eigenvalues EBANDS = -2577.07657215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22418646 eV
energy without entropy = -444.19005109 energy(sigma->0) = -444.21280800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9766291E-03 (-0.2366599E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1563284 magnetization
Broyden mixing:
rms(total) = 0.10801E-01 rms(broyden)= 0.10800E-01
rms(prec ) = 0.11901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
4.4153 2.5839 1.7641 1.6910 1.4791 1.4791 1.2068 1.2068 0.9700 0.9700
0.8718 0.8718 0.6406 0.6406 0.7231 0.3790 0.3790 0.5394 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.40633523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30148509
PAW double counting = 34865.37779840 -34195.82373036
entropy T*S EENTRO = -0.03343451
eigenvalues EBANDS = -2576.30819096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22516309 eV
energy without entropy = -444.19172858 energy(sigma->0) = -444.21401826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2099822E-03 (-0.5434920E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1544476 magnetization
Broyden mixing:
rms(total) = 0.67402E-02 rms(broyden)= 0.67294E-02
rms(prec ) = 0.74032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
4.6591 2.7492 2.2960 1.5408 1.5408 1.1152 1.1152 1.1475 1.1475 1.2101
0.6408 0.6408 0.9221 0.9221 0.8072 0.8072 0.3790 0.3790 0.5394 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.63195311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30531689
PAW double counting = 34870.39601237 -34200.84313210
entropy T*S EENTRO = -0.03285452
eigenvalues EBANDS = -2576.08600707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22537307 eV
energy without entropy = -444.19251855 energy(sigma->0) = -444.21442157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2460699E-03 (-0.2077485E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1537111 magnetization
Broyden mixing:
rms(total) = 0.48193E-02 rms(broyden)= 0.48124E-02
rms(prec ) = 0.53060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
5.5088 2.9931 2.3906 1.7584 1.7584 1.2948 1.2948 1.1759 1.1759 1.0365
1.0365 0.6407 0.6407 0.8546 0.8546 0.8913 0.7973 0.3790 0.3790 0.5394
0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.71900824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30395497
PAW double counting = 34870.85928184 -34201.30661265
entropy T*S EENTRO = -0.03254504
eigenvalues EBANDS = -2575.99793449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22561914 eV
energy without entropy = -444.19307410 energy(sigma->0) = -444.21477080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1923589E-03 (-0.1679372E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1511752 magnetization
Broyden mixing:
rms(total) = 0.18295E-02 rms(broyden)= 0.17075E-02
rms(prec ) = 0.18437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
5.9942 3.0083 2.1732 2.1732 1.4913 1.4913 1.1725 1.1725 1.2760 1.0534
1.0534 1.0126 1.0126 0.6407 0.6407 0.8417 0.8417 0.7939 0.3790 0.3790
0.5394 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.82922518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30427803
PAW double counting = 34871.99912220 -34202.44588269
entropy T*S EENTRO = -0.03158970
eigenvalues EBANDS = -2575.88975865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22581150 eV
energy without entropy = -444.19422180 energy(sigma->0) = -444.21528160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6909663E-04 (-0.5003919E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1520814 magnetization
Broyden mixing:
rms(total) = 0.98275E-03 rms(broyden)= 0.97871E-03
rms(prec ) = 0.10695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
6.5309 3.2633 2.4350 1.9490 1.6678 1.6678 1.1835 1.1835 1.2753 1.2753
1.1822 1.0426 1.0426 0.6407 0.6407 0.8468 0.8468 0.3790 0.3790 0.8358
0.8358 0.5394 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.84353609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30277837
PAW double counting = 34870.39359721 -34200.83931918
entropy T*S EENTRO = -0.03193828
eigenvalues EBANDS = -2575.87470711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22588060 eV
energy without entropy = -444.19394232 energy(sigma->0) = -444.21523451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3439992E-04 (-0.5553199E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1516280 magnetization
Broyden mixing:
rms(total) = 0.60609E-03 rms(broyden)= 0.59480E-03
rms(prec ) = 0.64371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
6.6617 3.2488 2.4022 2.4022 1.6579 1.6579 1.1933 1.1933 1.2500 1.2500
1.0497 1.0497 0.6407 0.6407 0.3790 0.3790 0.5394 0.5394 0.9411 0.8243
0.8243 0.8272 0.8272 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.86126698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30224991
PAW double counting = 34869.25593768 -34199.70095184
entropy T*S EENTRO = -0.03174031
eigenvalues EBANDS = -2575.85738795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22591500 eV
energy without entropy = -444.19417469 energy(sigma->0) = -444.21533490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9992025E-05 (-0.1627164E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1516280 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22469.78537027
-Hartree energ DENC = -37179.86288396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30187492
PAW double counting = 34868.61707218 -34199.06167879
entropy T*S EENTRO = -0.03175735
eigenvalues EBANDS = -2575.85579646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22592499 eV
energy without entropy = -444.19416764 energy(sigma->0) = -444.21533921
--------------------------------------------------------------------------------------------------------
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 -89.7025 2 -89.7309 3 -89.6991 4 -89.7050 5 -89.8274
6 -89.8478 7 -89.5694 8 -90.0454 9 -89.5686 10 -90.0381
11 -90.4003 12 -89.6714 13 -89.7106 14 -89.6828 15 -89.7533
16 -89.8180 17 -89.8030 18 -89.6789 19 -90.0391 20 -89.6876
21 -90.0474 22 -89.6960 23 -89.7456 24 -89.7005 25 -89.7034
26 -89.9490 27 -89.8343 28 -89.5382 29 -90.0487 30 -89.5646
31 -90.0386 32 -89.6798 33 -89.7073 34 -89.6788 35 -89.7498
36 -89.7637 37 -89.9163 38 -89.6991 39 -90.0340 40 -89.7102
41 -90.0451 42 -90.3202 43 -76.5260 44 -76.6525 45 -76.8325
46 -76.8366 47 -76.5832 48 -76.3840 49 -76.8339 50 -76.8354
51 -76.3568 52 -76.6098 53 -76.8276 54 -76.8351 55 -76.6421
56 -76.4747 57 -76.8386 58 -76.8290 59 -39.8412 60 -40.1415
61 -40.1733 62 -39.8056 63 -40.2259 64 -40.1726 65 -40.1435
66 -40.1393 67 -39.7700 68 -40.1481 69 -40.1703 70 -39.8054
71 -40.1706 72 -40.1384 73 -37.8319 74 -68.0429 75 -80.6629
76 -80.4125 77 -80.4245 78 -80.9149 79 -79.3454 80 -78.9070
E-fermi : -0.7252 XC(G=0): -5.5527 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1794 2.00000
2 -24.9912 2.00000
3 -24.4731 2.00000
4 -24.4272 2.00000
5 -23.0066 2.00000
6 -21.5720 2.00000
7 -21.5287 2.00000
8 -21.4358 2.00000
9 -21.0415 2.00000
10 -21.0412 2.00000
11 -21.0381 2.00000
12 -21.0352 2.00000
13 -20.8550 2.00000
14 -20.8378 2.00000
15 -20.7057 2.00000
16 -20.6961 2.00000
17 -20.6095 2.00000
18 -20.6053 2.00000
19 -20.6024 2.00000
20 -20.5413 2.00000
21 -20.5169 2.00000
22 -20.2805 2.00000
23 -16.0744 2.00000
24 -12.2125 2.00000
25 -11.5348 2.00000
26 -11.2160 2.00000
27 -11.1375 2.00000
28 -10.7986 2.00000
29 -10.7900 2.00000
30 -10.5853 2.00000
31 -10.4819 2.00000
32 -10.2991 2.00000
33 -10.2648 2.00000
34 -10.1719 2.00000
35 -10.1552 2.00000
36 -10.0737 2.00000
37 -10.0538 2.00000
38 -9.9314 2.00000
39 -9.9073 2.00000
40 -9.8887 2.00000
41 -9.5833 2.00000
42 -9.5434 2.00000
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45 -9.3489 2.00000
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47 -9.1453 2.00000
48 -9.0190 2.00000
49 -8.9312 2.00000
50 -8.7433 2.00000
51 -8.7007 2.00000
52 -8.5663 2.00000
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54 -8.3257 2.00000
55 -8.2019 2.00000
56 -8.0145 2.00000
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60 -7.6481 2.00000
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62 -7.4947 2.00000
63 -7.4336 2.00000
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66 -6.9555 2.00000
67 -6.9360 2.00000
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69 -6.8433 2.00000
70 -6.8040 2.00000
71 -6.7566 2.00000
72 -6.7243 2.00000
73 -6.6622 2.00000
74 -6.6389 2.00000
75 -6.5891 2.00000
76 -6.5111 2.00000
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78 -6.2418 2.00000
79 -6.1689 2.00000
80 -6.1010 2.00000
81 -5.8926 2.00000
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84 -5.6499 2.00000
85 -5.5858 2.00000
86 -5.5638 2.00000
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88 -5.5146 2.00000
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90 -5.4212 2.00000
91 -5.4031 2.00000
92 -5.2325 2.00000
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95 -5.0225 2.00000
96 -4.9350 2.00000
97 -4.8700 2.00000
98 -4.8571 2.00000
99 -4.8553 2.00000
100 -4.8319 2.00000
101 -4.7426 2.00000
102 -4.6616 2.00000
103 -4.6393 2.00000
104 -4.5896 2.00000
105 -4.5665 2.00000
106 -4.5488 2.00000
107 -4.5001 2.00000
108 -4.4882 2.00000
109 -4.4445 2.00000
110 -4.4067 2.00000
111 -4.3973 2.00000
112 -4.3586 2.00000
113 -4.3028 2.00000
114 -4.2814 2.00000
115 -4.2661 2.00000
116 -4.2308 2.00000
117 -4.1068 2.00000
118 -4.0602 2.00000
119 -3.9796 2.00000
120 -3.9749 2.00000
121 -3.9366 2.00000
122 -3.9300 2.00000
123 -3.8530 2.00000
124 -3.6224 2.00000
125 -3.5921 2.00000
126 -3.5756 2.00000
127 -3.5578 2.00000
128 -3.4777 2.00000
129 -3.4674 2.00000
130 -3.3980 2.00000
131 -3.3612 2.00000
132 -3.3396 2.00000
133 -3.3138 2.00000
134 -3.3047 2.00000
135 -3.2126 2.00000
136 -3.0449 2.00000
137 -3.0051 2.00000
138 -2.5100 2.00000
139 -2.4850 2.00000
140 -2.4126 2.00000
141 -2.3262 2.00000
142 -2.3017 2.00000
143 -2.1832 2.00000
144 -2.1818 2.00000
145 -2.1707 2.00000
146 -2.1433 2.00000
147 -2.1002 2.00000
148 -2.0968 2.00000
149 -2.0722 2.00000
150 -2.0211 2.00000
151 -1.9779 2.00000
152 -1.9307 2.00000
153 -1.9233 2.00000
154 -1.8182 2.00000
155 -1.8000 2.00000
156 -1.6891 2.00000
157 -1.6415 2.00000
158 -1.5980 2.00000
159 -1.5026 2.00000
160 -1.3041 2.00033
161 -1.0503 2.04379
162 -0.8277 1.75394
163 -0.6732 0.57627
164 -0.5101 -0.06256
165 0.4549 -0.00000
166 0.7756 -0.00000
167 0.7804 -0.00000
168 0.8496 -0.00000
169 0.8515 -0.00000
170 0.8579 -0.00000
171 1.0300 -0.00000
172 1.0551 -0.00000
173 1.0914 -0.00000
174 1.1430 -0.00000
175 1.2006 -0.00000
176 1.3526 -0.00000
177 1.3678 -0.00000
178 1.5141 -0.00000
179 1.7006 -0.00000
180 1.7248 -0.00000
181 1.8438 -0.00000
182 1.8466 -0.00000
183 2.2088 -0.00000
184 2.2224 -0.00000
185 2.2899 -0.00000
186 2.3676 -0.00000
187 2.3770 -0.00000
188 2.4210 -0.00000
189 2.5424 -0.00000
190 2.5867 -0.00000
191 2.6090 -0.00000
192 2.6307 -0.00000
193 2.6578 -0.00000
194 2.6938 -0.00000
195 2.6993 -0.00000
196 2.9545 -0.00000
197 2.9605 -0.00000
198 3.0297 -0.00000
199 3.1273 -0.00000
200 3.2924 -0.00000
201 3.3201 -0.00000
202 3.3258 -0.00000
203 3.3417 -0.00000
204 3.3514 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1782 2.00000
2 -24.9913 2.00000
3 -24.4724 2.00000
4 -24.4267 2.00000
5 -23.0064 2.00000
6 -21.4151 2.00000
7 -21.4131 2.00000
8 -21.3820 2.00000
9 -21.3800 2.00000
10 -21.2777 2.00000
11 -21.2453 2.00000
12 -20.7226 2.00000
13 -20.7211 2.00000
14 -20.6954 2.00000
15 -20.6903 2.00000
16 -20.6826 2.00000
17 -20.6804 2.00000
18 -20.6483 2.00000
19 -20.5847 2.00000
20 -20.5193 2.00000
21 -20.4555 2.00000
22 -20.4217 2.00000
23 -16.0738 2.00000
24 -11.6851 2.00000
25 -11.6783 2.00000
26 -11.0688 2.00000
27 -11.0428 2.00000
28 -10.8386 2.00000
29 -10.7926 2.00000
30 -10.6810 2.00000
31 -10.6687 2.00000
32 -10.6033 2.00000
33 -10.4828 2.00000
34 -10.4192 2.00000
35 -10.3648 2.00000
36 -10.2108 2.00000
37 -10.1559 2.00000
38 -10.1391 2.00000
39 -10.0951 2.00000
40 -9.6254 2.00000
41 -9.5951 2.00000
42 -9.5327 2.00000
43 -9.4587 2.00000
44 -9.4148 2.00000
45 -9.3290 2.00000
46 -9.2542 2.00000
47 -9.2505 2.00000
48 -9.1997 2.00000
49 -9.1575 2.00000
50 -8.5760 2.00000
51 -8.5345 2.00000
52 -8.5078 2.00000
53 -8.3096 2.00000
54 -8.3057 2.00000
55 -8.2238 2.00000
56 -8.1365 2.00000
57 -7.9226 2.00000
58 -7.8542 2.00000
59 -7.6473 2.00000
60 -7.4022 2.00000
61 -7.3926 2.00000
62 -7.3399 2.00000
63 -7.3208 2.00000
64 -7.2171 2.00000
65 -7.2031 2.00000
66 -7.0115 2.00000
67 -6.8880 2.00000
68 -6.8119 2.00000
69 -6.7405 2.00000
70 -6.6960 2.00000
71 -6.5663 2.00000
72 -6.4920 2.00000
73 -6.4801 2.00000
74 -6.3699 2.00000
75 -6.2258 2.00000
76 -5.9677 2.00000
77 -5.8917 2.00000
78 -5.8527 2.00000
79 -5.8074 2.00000
80 -5.7563 2.00000
81 -5.7401 2.00000
82 -5.6931 2.00000
83 -5.6483 2.00000
84 -5.5662 2.00000
85 -5.5284 2.00000
86 -5.4725 2.00000
87 -5.4427 2.00000
88 -5.3856 2.00000
89 -5.3163 2.00000
90 -5.2972 2.00000
91 -5.2554 2.00000
92 -5.2340 2.00000
93 -5.2038 2.00000
94 -5.1612 2.00000
95 -5.1145 2.00000
96 -5.0521 2.00000
97 -5.0125 2.00000
98 -4.8696 2.00000
99 -4.8625 2.00000
100 -4.8399 2.00000
101 -4.8210 2.00000
102 -4.7876 2.00000
103 -4.7678 2.00000
104 -4.7479 2.00000
105 -4.7080 2.00000
106 -4.6830 2.00000
107 -4.5553 2.00000
108 -4.5404 2.00000
109 -4.5100 2.00000
110 -4.4270 2.00000
111 -4.4256 2.00000
112 -4.3770 2.00000
113 -4.3455 2.00000
114 -4.3251 2.00000
115 -4.2262 2.00000
116 -4.1957 2.00000
117 -4.1628 2.00000
118 -4.1371 2.00000
119 -4.0746 2.00000
120 -4.0449 2.00000
121 -3.9368 2.00000
122 -3.9128 2.00000
123 -3.8276 2.00000
124 -3.8024 2.00000
125 -3.7579 2.00000
126 -3.7042 2.00000
127 -3.6856 2.00000
128 -3.6686 2.00000
129 -3.5415 2.00000
130 -3.4987 2.00000
131 -3.4797 2.00000
132 -3.3382 2.00000
133 -3.2859 2.00000
134 -3.2353 2.00000
135 -3.1970 2.00000
136 -3.1734 2.00000
137 -3.1105 2.00000
138 -3.1035 2.00000
139 -2.9532 2.00000
140 -2.9353 2.00000
141 -2.9257 2.00000
142 -2.8795 2.00000
143 -2.7574 2.00000
144 -2.7250 2.00000
145 -2.5487 2.00000
146 -2.4761 2.00000
147 -2.3119 2.00000
148 -2.1885 2.00000
149 -2.1843 2.00000
150 -2.0714 2.00000
151 -2.0701 2.00000
152 -2.0215 2.00000
153 -2.0133 2.00000
154 -1.9281 2.00000
155 -1.8959 2.00000
156 -1.8929 2.00000
157 -1.7815 2.00000
158 -1.7801 2.00000
159 -1.7364 2.00000
160 -1.6999 2.00000
161 -1.6425 2.00000
162 -1.5611 2.00000
163 -1.5294 2.00000
164 -0.6724 0.57016
165 0.5195 -0.00000
166 0.5297 -0.00000
167 0.9927 -0.00000
168 0.9949 -0.00000
169 1.6907 -0.00000
170 1.7142 -0.00000
171 1.7583 -0.00000
172 1.7615 -0.00000
173 1.7788 -0.00000
174 1.7980 -0.00000
175 1.9328 -0.00000
176 1.9429 -0.00000
177 2.1341 -0.00000
178 2.1443 -0.00000
179 2.3432 -0.00000
180 2.3473 -0.00000
181 2.3999 -0.00000
182 2.4131 -0.00000
183 2.5112 -0.00000
184 2.5191 -0.00000
185 2.5279 -0.00000
186 2.5390 -0.00000
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188 2.5674 -0.00000
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190 2.7524 -0.00000
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200 3.6458 -0.00000
201 3.6646 -0.00000
202 3.6689 -0.00000
203 3.7634 -0.00000
204 3.7812 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1787 2.00000
2 -24.9907 2.00000
3 -24.4728 2.00000
4 -24.4269 2.00000
5 -23.0063 2.00000
6 -21.5553 2.00000
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14 -20.8377 2.00000
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130 -3.2847 2.00000
131 -3.2822 2.00000
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136 -2.9933 2.00000
137 -2.8268 2.00000
138 -2.7989 2.00000
139 -2.6755 2.00000
140 -2.6189 2.00000
141 -2.5549 2.00000
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144 -2.4854 2.00000
145 -2.3071 2.00000
146 -2.1325 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 28415.89596-33881.05749 27934.88135 132.11107 -126.47510 -100.66912
Hartree 32856.05017-27601.18680 31925.12865 114.42752 -130.07981 -68.24437
E(xc) -1327.81029 -1329.25767 -1327.27547 0.14728 -0.04548 -0.15003
Local -65525.36266 57207.51170-64085.63641 -262.74230 264.52025 151.35026
n-local 894.64502 908.27762 910.39176 -3.41797 3.09615 1.28929
augment -24.76489 -18.42940 -26.46175 1.88468 -1.77203 4.16883
Kinetic 4562.40282 4551.90066 4504.38436 17.76385 -10.54496 11.08852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3872218 -17.6847107 -20.0308482 0.1741242 -1.3009830 -1.1666370
in kB -3.3419978 -13.4714556 -15.2586428 0.1326403 -0.9910332 -0.8886942
external PRESSURE = -10.6906987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.396E+02 -.849E+02 0.310E+02 -.447E+02 0.858E+02 -.355E+02 0.507E+01 -.862E+00 0.448E+01 -.178E-03 0.243E-03 -.164E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.818E+00 -.467E+01 -.256E-04 -.186E-03 0.645E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.866E+00 0.471E+01 -.123E-04 -.304E-03 -.916E-04
0.423E+02 -.862E+02 -.288E+02 -.475E+02 0.873E+02 0.332E+02 0.517E+01 -.112E+01 -.441E+01 -.371E-04 0.277E-03 0.138E-04
0.503E+02 -.115E+03 -.667E+01 -.562E+02 0.120E+03 0.500E+01 0.604E+01 -.511E+01 0.172E+01 -.892E-04 0.440E-03 -.161E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.859E+00 -.471E+01 0.250E-06 -.331E-03 -.756E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.858E+00 0.465E+01 -.317E-04 -.212E-03 0.120E-03
-.306E+02 -.119E+03 0.269E+02 0.357E+02 0.125E+03 -.275E+02 -.516E+01 -.605E+01 0.562E+00 -.137E-03 0.384E-03 0.205E-03
0.377E+02 -.824E+02 0.290E+02 -.428E+02 0.833E+02 -.334E+02 0.514E+01 -.912E+00 0.438E+01 -.282E-03 0.335E-03 -.219E-03
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.848E+00 -.467E+01 -.866E-04 -.189E-03 0.173E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.855E+00 0.471E+01 -.549E-04 -.304E-03 -.620E-04
0.352E+02 -.851E+02 -.332E+02 -.403E+02 0.860E+02 0.376E+02 0.508E+01 -.972E+00 -.442E+01 -.223E-03 0.270E-03 0.619E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.471E+01 0.618E-05 -.334E-03 -.693E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.531E-04 -.215E-03 0.135E-03
0.209E+02 -.133E+03 -.245E+02 -.212E+02 0.138E+03 0.247E+02 0.424E+00 -.565E+01 -.350E+00 0.489E-03 0.129E-02 -.595E-03
0.304E+02 -.477E+03 -.421E+02 -.319E+02 0.476E+03 0.437E+02 0.147E+01 0.656E+00 -.149E+01 0.898E-03 0.441E-02 -.111E-02
-.210E+03 -.756E+03 -.564E+02 0.251E+03 0.771E+03 0.482E+02 -.414E+02 -.141E+02 0.817E+01 -.695E-03 0.391E-02 -.171E-02
-.240E+02 -.753E+03 0.340E+03 0.321E+02 0.772E+03 -.384E+03 -.802E+01 -.188E+02 0.436E+02 0.163E-02 0.487E-02 0.173E-02
0.430E+02 -.787E+03 -.329E+03 -.518E+02 0.803E+03 0.373E+03 0.894E+01 -.163E+02 -.437E+02 0.255E-03 0.294E-02 -.284E-02
0.197E+03 -.742E+03 0.490E+02 -.236E+03 0.754E+03 -.428E+02 0.394E+02 -.115E+02 -.627E+01 0.180E-03 0.355E-02 0.946E-03
0.116E+03 -.839E+03 -.167E+03 -.119E+03 0.852E+03 0.173E+03 0.411E+01 -.129E+02 -.605E+01 0.658E-02 -.180E-02 -.791E-02
-.182E+03 -.728E+03 0.261E+03 0.188E+03 0.727E+03 -.270E+03 -.648E+01 0.121E+01 0.895E+01 -.330E-02 0.305E-02 0.543E-02
-----------------------------------------------------------------------------------------------
-.676E+02 0.919E+01 0.119E+02 0.000E+00 0.114E-12 0.000E+00 0.676E+02 -.921E+01 -.119E+02 0.498E-02 0.459E-01 -.773E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50179 7.78090 0.68329 -0.002957 0.005099 0.010654
6.50467 9.75689 4.82113 -0.008711 -0.007239 0.003351
0.75430 7.77760 2.09307 -0.002922 0.001720 -0.005485
0.75543 9.70819 3.44719 -0.009772 -0.014126 -0.000683
6.55974 13.70139 4.73396 -0.022792 -0.051923 -0.042275
0.79287 13.61269 3.33284 0.016790 0.002672 0.034867
6.51709 11.62203 0.70045 -0.009316 -0.014455 0.006485
6.47686 5.80858 4.79162 0.000675 0.001043 0.000516
0.76278 11.61096 2.09253 0.015478 0.001724 0.011105
0.72871 5.78973 3.40315 0.000037 0.006002 -0.000031
2.54410 16.64779 5.72889 -0.027733 -0.103078 -0.007574
6.50552 7.79353 6.11901 -0.000754 0.000245 -0.001008
6.50923 9.72211 10.17681 -0.001905 -0.023488 0.004766
0.75892 7.80905 7.51935 -0.004549 -0.012355 -0.011203
0.76201 9.78989 8.80290 0.004064 -0.016684 0.007738
6.52008 13.61965 10.28542 0.008428 -0.011875 -0.011059
0.78146 13.71750 8.93613 -0.004649 -0.118605 0.055442
6.51400 11.75054 6.09963 -0.001351 -0.000591 0.001653
6.47653 5.78785 10.21507 0.000101 0.014753 0.005751
0.75939 11.78491 7.51457 -0.001148 0.013675 0.023316
0.73014 5.81167 8.83010 -0.000689 0.000916 0.002851
2.66930 7.77690 0.68317 0.005122 0.003087 0.011493
2.67324 9.76023 4.81716 0.007529 -0.009124 -0.010163
4.58498 7.78048 2.09325 0.004573 0.012625 -0.003987
4.59103 9.71451 3.44513 0.012137 -0.015659 -0.001343
2.71294 13.67802 4.70822 0.018744 -0.062330 -0.037516
4.64636 13.63472 3.34659 -0.030014 0.005276 0.035838
2.68662 11.60051 0.72724 0.012995 0.013546 -0.019473
2.64491 5.80711 4.79018 0.002602 -0.000494 -0.003179
4.61156 11.62515 2.09796 -0.012623 0.008915 0.041686
4.56075 5.79151 3.40346 0.003872 0.013135 -0.004812
2.67168 7.79491 6.11453 0.001135 -0.005859 0.007692
2.67619 9.71728 10.18041 0.006770 -0.010321 0.008250
4.58712 7.79831 7.51518 0.005672 -0.001679 -0.002803
4.59178 9.77085 8.80451 0.000595 -0.005730 0.004695
2.68614 13.58874 10.31891 -0.015684 0.008418 -0.025140
4.58544 13.66480 8.93273 -0.005344 -0.031901 0.028383
2.67406 11.74753 6.10396 0.005837 0.020145 -0.002908
2.64486 5.78623 10.21611 0.001433 0.003299 0.005037
4.59383 11.75422 7.50562 0.012456 0.012297 0.008490
4.56016 5.80665 8.82971 0.002903 -0.003468 0.002803
4.57527 16.68861 8.05401 -0.104901 -0.095959 0.010863
2.71423 15.01950 5.66075 0.053480 0.054120 -0.009966
0.85038 14.93620 2.29577 -0.003822 -0.001188 0.009038
2.56105 4.50790 5.86423 -0.001796 -0.000713 0.005000
0.64306 4.48021 2.34137 0.001846 -0.000406 0.000508
2.78123 14.91163 0.51447 0.014976 -0.003821 0.004413
0.96567 15.16462 8.17003 -0.197552 0.216976 -0.091485
2.55986 4.48032 0.44471 -0.000353 -0.006701 0.000445
0.64565 4.52282 7.74383 -0.001217 -0.000439 -0.002479
6.54228 15.03010 5.71412 0.020389 0.092470 0.006541
4.70804 14.94586 2.29700 0.007172 -0.003845 0.008183
6.39137 4.51030 5.86668 0.001707 -0.003345 0.002024
4.47683 4.48274 2.34067 0.001181 0.002083 0.001971
6.60380 14.94167 0.48598 -0.002183 0.007201 -0.005025
4.55063 15.05315 8.05743 -0.002535 0.012715 -0.042430
6.39177 4.48166 0.44366 0.002826 0.004027 -0.003110
4.47657 4.51574 7.74601 -0.000084 -0.005143 -0.001088
0.08641 15.02816 1.63985 -0.009078 0.009109 0.002661
7.15165 4.42635 6.51883 0.003312 0.000856 0.001374
1.40108 4.39037 1.68903 0.003573 0.003093 0.001715
2.01029 15.03964 1.15298 -0.002771 -0.012499 0.003944
0.21183 15.76046 7.97253 0.094879 -0.123036 0.052228
7.14975 4.39272 1.09641 0.000912 0.003100 -0.001794
1.40680 4.43293 7.09334 0.003667 0.005398 0.001350
7.19552 15.75934 5.62014 -0.070264 -0.062744 -0.005366
3.93238 15.04445 1.65486 0.002561 -0.000740 0.011965
3.32100 4.41998 6.51595 0.003331 0.007693 0.000312
5.23465 4.39444 1.68767 -0.000056 0.001380 0.002773
5.83635 15.04977 1.13594 0.001288 0.008544 0.008140
3.31795 4.39264 1.09739 0.001529 0.001764 -0.001756
5.23732 4.42984 7.09440 0.003135 0.000931 0.001006
3.36444 18.38341 7.04502 0.104760 -0.411223 -0.130365
3.44339 17.31274 6.97839 -0.079697 0.023059 0.119244
6.11284 17.09141 7.78655 -0.051873 0.001664 -0.010779
2.80040 17.21628 4.25838 0.103717 -0.018875 0.099601
4.29251 17.20851 9.53901 0.049986 0.027334 0.022089
0.95535 16.91431 5.92568 -0.056213 0.059005 -0.049250
3.48227 19.90196 6.93169 0.214491 0.140225 -0.314984
4.44965 19.38164 5.56887 -0.097360 0.440323 0.160270
-----------------------------------------------------------------------------------
total drift: 0.015418 0.029821 -0.024315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2259249923 eV
energy without entropy= -444.1941676425 energy(sigma->0) = -444.21533921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.166 1.795
6 0.710 0.926 0.152 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.478 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.152 1.789
17 0.705 0.925 0.167 1.798
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.727 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.704
25 0.723 0.931 0.062 1.716
26 0.704 0.917 0.169 1.790
27 0.711 0.921 0.151 1.783
28 0.726 0.942 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.153 1.793
37 0.703 0.921 0.171 1.795
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.484 2.065
43 1.236 2.973 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.942 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
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 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.135 0.004 0.000 0.139
74 0.961 2.258 0.008 3.227
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.233
79 1.500 3.570 0.003 5.073
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.20
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 793.002
User time (sec): 791.006
System time (sec): 1.996
Elapsed time (sec): 793.150
Maximum memory used (kb): 1576692.
Average memory used (kb): N/A
Minor page faults: 177210
Major page faults: 0
Voluntary context switches: 9827