iterations/neb0_image02_iter54_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 20:17:22
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 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.35
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 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.564- 2 2.36 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 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
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 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 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 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 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 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 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 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.357 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.594 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 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 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 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 0.454 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.801 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.878- 42 1.60
78 0.132 0.669 0.542- 11 1.62
79 0.440 0.792 0.655- 80 1.64
80 0.574 0.782 0.539- 79 1.64
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)
0.848259130 0.306952940 0.063214090
0.848529100 0.385184320 0.444837670
0.098131230 0.306897540 0.193087520
0.098315480 0.383175140 0.317946310
0.854738160 0.540892430 0.435647920
0.102941030 0.537281610 0.308046580
0.850263500 0.458541530 0.064732300
0.844729040 0.229125710 0.442052130
0.099377860 0.458401170 0.193037540
0.094662220 0.228402600 0.314175470
0.337252910 0.656212390 0.525253850
0.848511260 0.307548350 0.564497060
0.849205670 0.383519270 0.939051150
0.098618990 0.307908000 0.693513940
0.099277030 0.386020360 0.812168120
0.850550370 0.537276130 0.948737110
0.100404970 0.541145230 0.823439980
0.850095080 0.464027950 0.562882960
0.844760870 0.228347710 0.942612680
0.098854710 0.464843680 0.693243720
0.094850830 0.229178190 0.814982130
0.348057910 0.306897150 0.063247870
0.348485010 0.385121990 0.444617720
0.598145360 0.306876810 0.192926110
0.598708620 0.383166700 0.317790680
0.354789170 0.538741790 0.432366780
0.606345340 0.537593000 0.307908310
0.349616810 0.458105800 0.066345830
0.344749930 0.229020780 0.441978560
0.600884130 0.458548740 0.192914050
0.594710920 0.228439220 0.314120270
0.348430680 0.307506450 0.564252550
0.349000270 0.383462940 0.939376360
0.598387710 0.307718680 0.693406280
0.599023150 0.385576130 0.812330530
0.348143870 0.536499050 0.950961180
0.597414710 0.538476320 0.825430560
0.348866400 0.463474340 0.563631540
0.344751520 0.228318040 0.942705780
0.599593590 0.463768300 0.692163140
0.594722500 0.229120520 0.814956410
0.600078420 0.657781740 0.743019460
0.357163790 0.592304480 0.519750230
0.111468930 0.589713550 0.212425440
0.333888630 0.177765990 0.541309530
0.083638340 0.176720470 0.216021530
0.361955430 0.588749350 0.046460780
0.120671490 0.597907790 0.747914620
0.333737840 0.176715260 0.041048320
0.083922110 0.178237470 0.714762010
0.848113570 0.594782600 0.522294660
0.613913130 0.589594650 0.211361280
0.833750440 0.177940650 0.541563320
0.583829630 0.176752630 0.215977920
0.861631490 0.589627610 0.044405910
0.593824680 0.593560440 0.743780450
0.833848200 0.176761820 0.041003700
0.583806970 0.178135330 0.714896460
0.011714940 0.593173330 0.152013140
0.933015790 0.174692460 0.601753250
0.182621660 0.173283790 0.155818040
0.262004180 0.593424660 0.106145650
0.022522890 0.621912810 0.738144980
0.932776020 0.173369330 0.101286190
0.183262210 0.174835690 0.654680250
0.941510800 0.621257040 0.519090760
0.512799810 0.593339090 0.152039570
0.433064710 0.174475670 0.601535820
0.682770510 0.173349210 0.155729690
0.761812990 0.593690940 0.104858930
0.432698380 0.173313860 0.101286900
0.683127900 0.174816970 0.654768920
0.453730720 0.723979600 0.641153910
0.459505390 0.682900410 0.638357930
0.801295230 0.673798010 0.720876510
0.375750150 0.680455900 0.392329120
0.560755260 0.680508880 0.877696240
0.131513040 0.668820210 0.542482060
0.439705910 0.792224330 0.654769490
0.573683980 0.782445220 0.538847640
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)
0.84825913 0.30695294 0.06321409
0.84852910 0.38518432 0.44483767
0.09813123 0.30689754 0.19308752
0.09831548 0.38317514 0.31794631
0.85473816 0.54089243 0.43564792
0.10294103 0.53728161 0.30804658
0.85026350 0.45854153 0.06473230
0.84472904 0.22912571 0.44205213
0.09937786 0.45840117 0.19303754
0.09466222 0.22840260 0.31417547
0.33725291 0.65621239 0.52525385
0.84851126 0.30754835 0.56449706
0.84920567 0.38351927 0.93905115
0.09861899 0.30790800 0.69351394
0.09927703 0.38602036 0.81216812
0.85055037 0.53727613 0.94873711
0.10040497 0.54114523 0.82343998
0.85009508 0.46402795 0.56288296
0.84476087 0.22834771 0.94261268
0.09885471 0.46484368 0.69324372
0.09485083 0.22917819 0.81498213
0.34805791 0.30689715 0.06324787
0.34848501 0.38512199 0.44461772
0.59814536 0.30687681 0.19292611
0.59870862 0.38316670 0.31779068
0.35478917 0.53874179 0.43236678
0.60634534 0.53759300 0.30790831
0.34961681 0.45810580 0.06634583
0.34474993 0.22902078 0.44197856
0.60088413 0.45854874 0.19291405
0.59471092 0.22843922 0.31412027
0.34843068 0.30750645 0.56425255
0.34900027 0.38346294 0.93937636
0.59838771 0.30771868 0.69340628
0.59902315 0.38557613 0.81233053
0.34814387 0.53649905 0.95096118
0.59741471 0.53847632 0.82543056
0.34886640 0.46347434 0.56363154
0.34475152 0.22831804 0.94270578
0.59959359 0.46376830 0.69216314
0.59472250 0.22912052 0.81495641
0.60007842 0.65778174 0.74301946
0.35716379 0.59230448 0.51975023
0.11146893 0.58971355 0.21242544
0.33388863 0.17776599 0.54130953
0.08363834 0.17672047 0.21602153
0.36195543 0.58874935 0.04646078
0.12067149 0.59790779 0.74791462
0.33373784 0.17671526 0.04104832
0.08392211 0.17823747 0.71476201
0.84811357 0.59478260 0.52229466
0.61391313 0.58959465 0.21136128
0.83375044 0.17794065 0.54156332
0.58382963 0.17675263 0.21597792
0.86163149 0.58962761 0.04440591
0.59382468 0.59356044 0.74378045
0.83384820 0.17676182 0.04100370
0.58380697 0.17813533 0.71489646
0.01171494 0.59317333 0.15201314
0.93301579 0.17469246 0.60175325
0.18262166 0.17328379 0.15581804
0.26200418 0.59342466 0.10614565
0.02252289 0.62191281 0.73814498
0.93277602 0.17336933 0.10128619
0.18326221 0.17483569 0.65468025
0.94151080 0.62125704 0.51909076
0.51279981 0.59333909 0.15203957
0.43306471 0.17447567 0.60153582
0.68277051 0.17334921 0.15572969
0.76181299 0.59369094 0.10485893
0.43269838 0.17331386 0.10128690
0.68312790 0.17481697 0.65476892
0.45373072 0.72397960 0.64115391
0.45950539 0.68290041 0.63835793
0.80129523 0.67379801 0.72087651
0.37575015 0.68045590 0.39232912
0.56075526 0.68050888 0.87769624
0.13151304 0.66882021 0.54248206
0.43970591 0.79222433 0.65476949
0.57368398 0.78244522 0.53884764
position of ions in cartesian coordinates (Angst):
6.50029454 7.77395155 0.68506753
6.50236335 9.75525513 4.82082149
0.75198943 7.77254848 2.09253966
0.75340135 9.70437023 3.44566683
6.54994399 13.69874986 4.72122978
0.78884741 13.60730151 3.33838088
6.51565423 11.61311450 0.70152077
6.47324311 5.80288356 4.79063387
0.76154248 11.60955971 2.09199801
0.72540606 5.78456993 3.40480125
2.58440277 16.61936623 5.69231254
6.50222664 7.78903102 6.11760141
6.50754797 9.71308574 10.17674147
0.75572718 7.79813959 7.51579088
0.76076981 9.77642884 8.80167708
6.51785254 13.60716272 10.28171073
0.76941333 13.70515232 8.92383316
6.51436361 11.75206467 6.10010899
6.47348702 5.78317977 10.21533869
0.75753353 11.77272401 7.51286244
0.72685140 5.80421268 8.83217324
2.66720257 7.77253860 0.68543361
2.67047548 9.75367654 4.81843783
4.58364771 7.77202347 2.09079041
4.58796403 9.70415648 3.44398022
2.71878489 13.64428232 4.68567121
4.64648497 13.61518784 3.33688241
2.67914858 11.60207911 0.71900701
2.64185319 5.80022608 4.78983657
4.60463518 11.61329710 2.09065972
4.55732925 5.78549737 3.40420304
2.67005914 7.78796985 6.11495159
2.67442397 9.71165911 10.18026585
4.58550486 7.79334483 7.51462414
4.59037430 9.76517818 8.80343716
2.66786129 13.58748224 10.30581356
4.57804866 13.63755898 8.94540559
2.67339811 11.73804383 6.10822154
2.64186537 5.78242834 10.21634764
4.59474564 11.74548872 7.50115191
4.55741799 5.80275211 8.83189450
4.59846094 16.65911190 8.05229507
2.73698184 15.00082172 5.63266838
0.85419756 14.93520331 2.30210972
2.55862196 4.50213702 5.86631212
0.64092896 4.47565797 2.34108149
2.77370066 14.91078379 0.50350755
0.92471770 15.14273227 8.10534519
2.55746644 4.47552602 0.44485132
0.64310352 4.51407781 7.74606174
6.49917910 15.06358308 5.66024303
4.70447771 14.93219202 2.29057715
6.38911300 4.50656049 5.86906251
4.47394484 4.47647246 2.34060887
6.60276827 14.93302678 0.48123839
4.55053791 15.03263042 8.06054212
6.38986214 4.47670521 0.44436776
4.47377119 4.51149099 7.74751881
0.08977276 15.02282639 1.64740592
7.14979330 4.42429618 6.52135643
1.39944804 4.38861992 1.68864061
2.00776423 15.02919162 1.15032801
0.17259516 15.75068821 7.99946907
7.14795592 4.39078633 1.09766478
1.40435664 4.42792365 7.09494009
7.21489141 15.73408005 5.62552153
3.92963622 15.02702446 1.64769235
3.31861818 4.41880571 6.51900008
5.23213870 4.39027676 1.68768314
5.83784912 15.03593548 1.13638349
3.31581096 4.38938148 1.09767247
5.23487741 4.42744955 7.09590103
3.47698388 18.33565215 6.94835162
3.52123575 17.29527236 6.91805086
6.14040548 17.06474316 7.81232617
2.87941097 17.23336221 4.25177268
4.29712363 17.23470400 9.51182235
1.00779758 16.93867440 5.87901913
3.36951036 20.06403183 7.09590720
4.39619771 19.81636413 5.83963198
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2346
Maximum index for augmentation-charges 4214 (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) : 0.2096884E+04 (-0.1159956E+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 = 22050.47820974
-Hartree energ DENC = -36233.48957069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78329709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02601603
eigenvalues EBANDS = -530.00086004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.88444501 eV
energy without entropy = 2096.85842898 energy(sigma->0) = 2096.87577300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236605E+04 (-0.2149451E+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 = 22050.47820974
-Hartree energ DENC = -36233.48957069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78329709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00367215
eigenvalues EBANDS = -2766.58316657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.72020540 eV
energy without entropy = -139.72387755 energy(sigma->0) = -139.72142945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3221077E+03 (-0.3184071E+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 = 22050.47820974
-Hartree energ DENC = -36233.48957069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78329709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00437775
eigenvalues EBANDS = -3088.69153279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.82786602 eV
energy without entropy = -461.83224377 energy(sigma->0) = -461.82932527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1373640E+02 (-0.1351466E+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 = 22050.47820974
-Hartree energ DENC = -36233.48957069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78329709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02521317
eigenvalues EBANDS = -3102.39834429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.56426843 eV
energy without entropy = -475.53905526 energy(sigma->0) = -475.55586404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5076092E+00 (-0.5072288E+00)
number of electron 325.9999669 magnetization
augmentation part 12.3518707 magnetization
Broyden mixing:
rms(total) = 0.43401E+01 rms(broyden)= 0.43370E+01
rms(prec ) = 0.45461E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36233.48957069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78329709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02680419
eigenvalues EBANDS = -3102.90436250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.07187767 eV
energy without entropy = -476.04507348 energy(sigma->0) = -476.06294294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1909359E+02 (-0.1961369E+02)
number of electron 325.9999689 magnetization
augmentation part 7.8808577 magnetization
Broyden mixing:
rms(total) = 0.41076E+01 rms(broyden)= 0.41057E+01
rms(prec ) = 0.45066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36620.07570696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11276915
PAW double counting = 19961.29931863 -19292.92548050
entropy T*S EENTRO = 0.01983745
eigenvalues EBANDS = -2717.76911037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.97828866 eV
energy without entropy = -456.99812610 energy(sigma->0) = -456.98490114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4841194E+01 (-0.4238887E+01)
number of electron 325.9999710 magnetization
augmentation part 9.6004733 magnetization
Broyden mixing:
rms(total) = 0.21919E+01 rms(broyden)= 0.21893E+01
rms(prec ) = 0.23331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1618 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36658.89736894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52258329
PAW double counting = 23591.43858857 -22921.02320694
entropy T*S EENTRO = -0.02037083
eigenvalues EBANDS = -2674.51740384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.13709473 eV
energy without entropy = -452.11672391 energy(sigma->0) = -452.13030446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6804492E+01 (-0.9626694E+00)
number of electron 325.9999714 magnetization
augmentation part 9.2888737 magnetization
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10457E+01
rms(prec ) = 0.10906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
1.5666 0.9391 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36703.41501708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36568147
PAW double counting = 29108.13533171 -28438.64681820
entropy T*S EENTRO = -0.06502865
eigenvalues EBANDS = -2627.06683630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33260310 eV
energy without entropy = -445.26757445 energy(sigma->0) = -445.31092689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3101015E+00 (-0.6097883E+00)
number of electron 325.9999709 magnetization
augmentation part 8.9711170 magnetization
Broyden mixing:
rms(total) = 0.87394E+00 rms(broyden)= 0.86853E+00
rms(prec ) = 0.90381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
1.6069 0.3913 0.9100 0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36732.22077688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33202627
PAW double counting = 33138.80235427 -32469.77474561
entropy T*S EENTRO = 0.00348527
eigenvalues EBANDS = -2601.52492892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02250165 eV
energy without entropy = -445.02598693 energy(sigma->0) = -445.02366341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6579341E+00 (-0.1015170E+00)
number of electron 325.9999713 magnetization
augmentation part 9.0969882 magnetization
Broyden mixing:
rms(total) = 0.38900E+00 rms(broyden)= 0.38788E+00
rms(prec ) = 0.39995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.1135 1.3405 1.0762 0.3885 0.5662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36743.54040519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.18869325
PAW double counting = 33861.55088031 -33192.31623587
entropy T*S EENTRO = -0.02737680
eigenvalues EBANDS = -2590.58020723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36456759 eV
energy without entropy = -444.33719079 energy(sigma->0) = -444.35544199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4659140E+00 (-0.3742013E+00)
number of electron 325.9999707 magnetization
augmentation part 9.7090717 magnetization
Broyden mixing:
rms(total) = 0.12372E+01 rms(broyden)= 0.12282E+01
rms(prec ) = 0.13674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
2.1950 1.0204 1.0204 0.5434 0.4407 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36762.17292852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73917595
PAW double counting = 34928.02226017 -34258.49911888
entropy T*S EENTRO = 0.00800235
eigenvalues EBANDS = -2574.28795663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83048162 eV
energy without entropy = -444.83848397 energy(sigma->0) = -444.83314907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5865251E+00 (-0.3061962E+00)
number of electron 325.9999714 magnetization
augmentation part 9.0374368 magnetization
Broyden mixing:
rms(total) = 0.31634E+00 rms(broyden)= 0.28848E+00
rms(prec ) = 0.31067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.3262 1.5931 0.8896 0.8896 0.5873 0.3976 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36758.73641146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11393369
PAW double counting = 35119.45598019 -34450.09597913
entropy T*S EENTRO = -0.01874648
eigenvalues EBANDS = -2577.32281723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24395648 eV
energy without entropy = -444.22521000 energy(sigma->0) = -444.23770766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1221930E+00 (-0.2909168E-01)
number of electron 325.9999712 magnetization
augmentation part 9.1345807 magnetization
Broyden mixing:
rms(total) = 0.42834E-01 rms(broyden)= 0.42757E-01
rms(prec ) = 0.48129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.1426 2.1426 0.9563 0.9563 0.7688 0.5906 0.3983 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36761.54546970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21747164
PAW double counting = 35105.94353880 -34436.44651615
entropy T*S EENTRO = -0.01883068
eigenvalues EBANDS = -2574.87642731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36614945 eV
energy without entropy = -444.34731877 energy(sigma->0) = -444.35987256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2168540E-03 (-0.1382190E-02)
number of electron 325.9999712 magnetization
augmentation part 9.1353843 magnetization
Broyden mixing:
rms(total) = 0.35400E-01 rms(broyden)= 0.35285E-01
rms(prec ) = 0.38595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
2.4062 2.2557 0.9551 0.9551 0.9855 0.8168 0.5847 0.3988 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36761.49034924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22662057
PAW double counting = 35015.54619059 -34346.00217822
entropy T*S EENTRO = -0.02041279
eigenvalues EBANDS = -2574.98632117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36636631 eV
energy without entropy = -444.34595352 energy(sigma->0) = -444.35956204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3857559E-02 (-0.1055146E-02)
number of electron 325.9999712 magnetization
augmentation part 9.1581326 magnetization
Broyden mixing:
rms(total) = 0.32631E-01 rms(broyden)= 0.32380E-01
rms(prec ) = 0.36376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.5210 2.5210 1.3741 0.8708 0.8708 0.9007 0.7416 0.5765 0.3990 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36763.09362306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30494923
PAW double counting = 34960.39098858 -34290.81326404
entropy T*S EENTRO = -0.01889225
eigenvalues EBANDS = -2573.50046626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37022386 eV
energy without entropy = -444.35133161 energy(sigma->0) = -444.36392645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1965677E-02 (-0.1563297E-03)
number of electron 325.9999712 magnetization
augmentation part 9.1442297 magnetization
Broyden mixing:
rms(total) = 0.87606E-02 rms(broyden)= 0.84254E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.9438 2.4539 1.5558 0.9453 0.9453 0.3990 0.5736 0.8504 0.8504 0.8135
0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36763.95587264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34651360
PAW double counting = 34922.29139697 -34252.71799201
entropy T*S EENTRO = -0.01891959
eigenvalues EBANDS = -2572.67739981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37218954 eV
energy without entropy = -444.35326995 energy(sigma->0) = -444.36588301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2263924E-02 (-0.7536369E-04)
number of electron 325.9999712 magnetization
augmentation part 9.1401387 magnetization
Broyden mixing:
rms(total) = 0.11118E-01 rms(broyden)= 0.11049E-01
rms(prec ) = 0.12686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.9487 2.5587 1.6176 1.0724 1.0724 0.9341 0.8603 0.8603 0.3990 0.5770
0.7240 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36764.62842152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37449611
PAW double counting = 34910.35256789 -34240.77851418
entropy T*S EENTRO = -0.01941681
eigenvalues EBANDS = -2572.03524890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37445346 eV
energy without entropy = -444.35503666 energy(sigma->0) = -444.36798120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1409345E-02 (-0.2208056E-04)
number of electron 325.9999712 magnetization
augmentation part 9.1405700 magnetization
Broyden mixing:
rms(total) = 0.11246E-01 rms(broyden)= 0.11241E-01
rms(prec ) = 0.12575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
3.2330 2.3453 2.3453 1.2888 1.2888 0.9680 0.9680 0.8756 0.8756 0.3990
0.5763 0.7194 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36764.93990339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37472484
PAW double counting = 34904.46452324 -34234.89127751
entropy T*S EENTRO = -0.01951528
eigenvalues EBANDS = -2571.72449865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37586281 eV
energy without entropy = -444.35634753 energy(sigma->0) = -444.36935772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2688709E-02 (-0.4706357E-04)
number of electron 325.9999712 magnetization
augmentation part 9.1439914 magnetization
Broyden mixing:
rms(total) = 0.31026E-02 rms(broyden)= 0.30353E-02
rms(prec ) = 0.36866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
3.3967 2.4742 2.4742 1.1531 1.1531 0.9676 0.9676 0.9500 0.9500 0.8958
0.3990 0.7273 0.5764 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36765.74722604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38932352
PAW double counting = 34910.05489088 -34240.48369984
entropy T*S EENTRO = -0.01905491
eigenvalues EBANDS = -2570.93286908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37855152 eV
energy without entropy = -444.35949661 energy(sigma->0) = -444.37219988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8142030E-03 (-0.1141919E-04)
number of electron 325.9999712 magnetization
augmentation part 9.1454174 magnetization
Broyden mixing:
rms(total) = 0.22514E-02 rms(broyden)= 0.22354E-02
rms(prec ) = 0.26650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
3.3687 2.5119 2.5119 1.1340 1.1340 1.1310 1.1310 0.8794 0.8794 0.8384
0.8384 0.2261 0.3990 0.7076 0.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36765.91162090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38743775
PAW double counting = 34909.95262050 -34240.38180712
entropy T*S EENTRO = -0.01896782
eigenvalues EBANDS = -2570.76711207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37936572 eV
energy without entropy = -444.36039790 energy(sigma->0) = -444.37304311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3146038E-03 (-0.3582526E-05)
number of electron 325.9999712 magnetization
augmentation part 9.1461451 magnetization
Broyden mixing:
rms(total) = 0.19454E-02 rms(broyden)= 0.19341E-02
rms(prec ) = 0.24104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
4.2980 2.5687 2.5687 1.6211 1.6211 1.0098 1.0098 1.0725 0.9651 0.9651
0.8584 0.8584 0.3990 0.5764 0.7179 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.02049830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38813528
PAW double counting = 34913.05318350 -34243.48297480
entropy T*S EENTRO = -0.01888132
eigenvalues EBANDS = -2570.65872863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37968033 eV
energy without entropy = -444.36079901 energy(sigma->0) = -444.37338655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.7963810E-03 (-0.1019690E-04)
number of electron 325.9999712 magnetization
augmentation part 9.1464586 magnetization
Broyden mixing:
rms(total) = 0.28352E-02 rms(broyden)= 0.28313E-02
rms(prec ) = 0.31766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
5.4431 2.7738 2.3889 2.1460 1.3760 1.3760 1.0276 1.0276 0.2261 0.3990
0.9114 0.9114 0.9254 0.8439 0.8439 0.7167 0.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.37555638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39121851
PAW double counting = 34916.91744507 -34247.34763869
entropy T*S EENTRO = -0.01881577
eigenvalues EBANDS = -2570.30721340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38047671 eV
energy without entropy = -444.36166094 energy(sigma->0) = -444.37420479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2002155E-03 (-0.3408110E-05)
number of electron 325.9999712 magnetization
augmentation part 9.1469510 magnetization
Broyden mixing:
rms(total) = 0.43695E-02 rms(broyden)= 0.43661E-02
rms(prec ) = 0.48261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
6.2903 2.9759 2.2813 2.1563 1.3789 1.3789 0.9676 0.9676 0.2261 0.3990
0.9754 0.9754 0.9148 0.9148 0.5764 0.8764 0.7938 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.45388323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38846674
PAW double counting = 34916.30589207 -34246.73526982
entropy T*S EENTRO = -0.01875498
eigenvalues EBANDS = -2570.22721164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38067692 eV
energy without entropy = -444.36192194 energy(sigma->0) = -444.37442526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4008204E-04 (-0.1022173E-05)
number of electron 325.9999712 magnetization
augmentation part 9.1465703 magnetization
Broyden mixing:
rms(total) = 0.28911E-02 rms(broyden)= 0.28885E-02
rms(prec ) = 0.31855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
6.3419 3.0630 2.2291 2.2291 1.4826 1.4826 1.0065 1.0065 0.2261 0.3990
1.0547 0.5764 0.9469 0.9469 0.7152 0.8693 0.8693 0.8289 0.8289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.44276813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38681450
PAW double counting = 34915.39013859 -34245.81908714
entropy T*S EENTRO = -0.01882682
eigenvalues EBANDS = -2570.23707195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38071700 eV
energy without entropy = -444.36189019 energy(sigma->0) = -444.37444140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4869975E-04 (-0.7231145E-06)
number of electron 325.9999712 magnetization
augmentation part 9.1460214 magnetization
Broyden mixing:
rms(total) = 0.13449E-02 rms(broyden)= 0.13344E-02
rms(prec ) = 0.14770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
6.6585 3.0464 2.3074 2.3074 1.5618 1.5618 1.2195 1.2195 0.9704 0.9704
0.2261 0.3990 0.9618 0.9618 0.5764 0.9411 0.9411 0.8348 0.8348 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.44953468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38684178
PAW double counting = 34915.30342146 -34245.73238692
entropy T*S EENTRO = -0.01890615
eigenvalues EBANDS = -2570.23028514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38076570 eV
energy without entropy = -444.36185956 energy(sigma->0) = -444.37446365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4561591E-04 (-0.5762232E-06)
number of electron 325.9999712 magnetization
augmentation part 9.1456310 magnetization
Broyden mixing:
rms(total) = 0.47510E-03 rms(broyden)= 0.45678E-03
rms(prec ) = 0.50093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
7.0516 3.1495 2.4910 2.2767 1.6643 1.6643 1.5170 1.0086 1.0086 0.2261
0.3990 0.9282 0.9282 1.0211 1.0211 0.5764 0.8742 0.8742 0.7118 0.9055
0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.46913616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38765248
PAW double counting = 34915.35791830 -34245.78701274
entropy T*S EENTRO = -0.01896003
eigenvalues EBANDS = -2570.21135712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38081132 eV
energy without entropy = -444.36185129 energy(sigma->0) = -444.37449131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2804813E-04 (-0.2278119E-06)
number of electron 325.9999712 magnetization
augmentation part 9.1453456 magnetization
Broyden mixing:
rms(total) = 0.36866E-03 rms(broyden)= 0.36014E-03
rms(prec ) = 0.38881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
7.2317 3.0374 2.9220 2.3611 1.6764 1.6764 1.5713 1.0849 1.0849 0.2261
0.3990 0.9470 0.9470 1.1022 0.9614 0.9614 0.5764 0.7137 0.8810 0.8810
0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.48441495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38799690
PAW double counting = 34915.19938937 -34245.62858707
entropy T*S EENTRO = -0.01899116
eigenvalues EBANDS = -2570.19631641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38083937 eV
energy without entropy = -444.36184821 energy(sigma->0) = -444.37450898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9282092E-05 (-0.1333444E-06)
number of electron 325.9999712 magnetization
augmentation part 9.1453456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22050.47820974
-Hartree energ DENC = -36766.48891588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38802768
PAW double counting = 34915.15173268 -34245.58079658
entropy T*S EENTRO = -0.01899152
eigenvalues EBANDS = -2570.19198898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38084865 eV
energy without entropy = -444.36185713 energy(sigma->0) = -444.37451814
--------------------------------------------------------------------------------------------------------
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 -89.6063 2 -89.6478 3 -89.6055 4 -89.6161 5 -89.7390
6 -89.7518 7 -89.4720 8 -89.9495 9 -89.4733 10 -89.9430
11 -90.5031 12 -89.5772 13 -89.6194 14 -89.5839 15 -89.6635
16 -89.7365 17 -89.7445 18 -89.5903 19 -89.9407 20 -89.6016
21 -89.9504 22 -89.6028 23 -89.6546 24 -89.6051 25 -89.6188
26 -89.8725 27 -89.7262 28 -89.4515 29 -89.9509 30 -89.4697
31 -89.9411 32 -89.5804 33 -89.6201 34 -89.5810 35 -89.6596
36 -89.6850 37 -89.8522 38 -89.6116 39 -89.9384 40 -89.6176
41 -89.9477 42 -90.4535 43 -76.5671 44 -76.5991 45 -76.7417
46 -76.7471 47 -76.5248 48 -76.3370 49 -76.7447 50 -76.7446
51 -76.2971 52 -76.5505 53 -76.7391 54 -76.7436 55 -76.5661
56 -76.5202 57 -76.7460 58 -76.7390 59 -39.8058 60 -40.0490
61 -40.0814 62 -39.7493 63 -40.2933 64 -40.0784 65 -40.0515
66 -40.1380 67 -39.7231 68 -40.0539 69 -40.0787 70 -39.7277
71 -40.0789 72 -40.0471 73 -38.5328 74 -68.3550 75 -80.7836
76 -80.5486 77 -80.5337 78 -80.9719 79 -79.8957 80 -79.6563
E-fermi : -0.5774 XC(G=0): -5.5571 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.4111 -0.00000
202 3.4161 -0.00000
203 3.4315 -0.00000
204 3.4413 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1172 2.00000
3 -24.6000 2.00000
4 -24.5335 2.00000
5 -24.0248 2.00000
6 -21.3241 2.00000
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20 -20.5410 2.00000
21 -20.3939 2.00000
22 -20.3620 2.00000
23 -16.4160 2.00000
24 -11.6043 2.00000
25 -11.5909 2.00000
26 -11.0079 2.00000
27 -10.9638 2.00000
28 -10.7904 2.00000
29 -10.7064 2.00000
30 -10.6012 2.00000
31 -10.5831 2.00000
32 -10.5511 2.00000
33 -10.4172 2.00000
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36 -10.1394 2.00000
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65 -7.1510 2.00000
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95 -5.0923 2.00000
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100 -4.8341 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28005.89655-33443.64227 27488.15837 84.10986 -83.88075 -139.76981
Hartree 32439.09523-27173.78702 31501.29812 74.71480 -89.74626 -88.52822
E(xc) -1327.93106 -1329.50088 -1327.33774 0.09500 0.00643 -0.20562
Local -64694.73387 56339.61827-63216.51983 -172.56372 178.93626 205.48288
n-local 896.91429 907.45478 909.47714 -2.58450 1.84824 0.34305
augment -25.95124 -17.55558 -26.27540 1.44595 -1.04788 5.09398
Kinetic 4559.22717 4554.95181 4506.89335 14.41287 -6.71152 16.18971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9262823 -17.9042394 -19.7493332 -0.3697525 -0.5954794 -1.3940207
in kB -2.2291166 -13.6386832 -15.0441966 -0.2816617 -0.4536107 -1.0619053
external PRESSURE = -10.3039988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 -.114E-04 -.101E-03 0.706E-04
0.117E+02 -.140E+03 -.123E+02 -.120E+02 0.146E+03 0.125E+02 0.269E+00 -.670E+01 -.182E+00 0.197E-03 0.126E-02 -.193E-03
0.168E+02 -.481E+03 -.217E+02 -.176E+02 0.478E+03 0.226E+02 0.855E+00 0.291E+01 -.892E+00 0.340E-03 0.369E-02 -.352E-03
-.208E+03 -.753E+03 -.520E+02 0.250E+03 0.767E+03 0.447E+02 -.412E+02 -.142E+02 0.726E+01 -.752E-03 0.309E-02 -.102E-02
-.418E+02 -.766E+03 0.331E+03 0.509E+02 0.786E+03 -.374E+03 -.905E+01 -.198E+02 0.430E+02 0.696E-03 0.317E-02 0.197E-02
0.483E+02 -.784E+03 -.326E+03 -.576E+02 0.802E+03 0.369E+03 0.927E+01 -.181E+02 -.432E+02 -.746E-04 0.299E-02 -.184E-02
0.199E+03 -.744E+03 0.516E+02 -.239E+03 0.757E+03 -.458E+02 0.400E+02 -.127E+02 -.583E+01 0.404E-03 0.284E-02 0.918E-03
0.158E+03 -.759E+03 -.199E+03 -.167E+03 0.768E+03 0.211E+03 0.923E+01 -.876E+01 -.113E+02 0.549E-02 -.149E-03 -.578E-02
-.191E+03 -.692E+03 0.249E+03 0.201E+03 0.693E+03 -.261E+03 -.103E+02 -.541E-01 0.125E+02 -.491E-02 0.233E-02 0.641E-02
-----------------------------------------------------------------------------------------------
-.709E+02 0.416E+01 0.611E+01 -.284E-13 -.909E-12 0.114E-12 0.710E+02 -.418E+01 -.615E+01 0.960E-03 0.320E-01 -.402E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50029 7.77395 0.68507 0.000880 0.010228 0.001097
6.50236 9.75526 4.82082 -0.006369 -0.004522 -0.003385
0.75199 7.77255 2.09254 0.002153 0.003416 0.004598
0.75340 9.70437 3.44567 -0.007396 -0.007292 0.006780
6.54994 13.69875 4.72123 -0.003795 0.017089 0.020279
0.78885 13.60730 3.33838 0.016421 -0.002616 -0.001050
6.51565 11.61311 0.70152 -0.000711 -0.021385 0.005636
6.47324 5.80288 4.79063 0.000912 -0.001647 0.005065
0.76154 11.60956 2.09200 -0.001681 -0.027514 -0.002185
0.72541 5.78457 3.40480 0.000949 0.001422 -0.003049
2.58440 16.61937 5.69231 -0.045335 0.021524 0.056298
6.50223 7.78903 6.11760 0.003246 0.005962 -0.000945
6.50755 9.71309 10.17674 0.005227 -0.003300 -0.003210
0.75573 7.79814 7.51579 0.000061 0.001281 -0.002146
0.76077 9.77643 8.80168 -0.002770 -0.016334 0.003365
6.51785 13.60716 10.28171 -0.000298 -0.002026 0.034645
0.76941 13.70515 8.92383 0.002579 0.102842 -0.045815
6.51436 11.75206 6.10011 -0.005912 -0.009570 -0.003604
6.47349 5.78318 10.21534 0.002066 0.002668 0.002135
0.75753 11.77272 7.51286 -0.003789 -0.021010 0.000143
0.72685 5.80421 8.83217 0.001218 0.002436 -0.005174
2.66720 7.77254 0.68543 0.001085 0.001734 -0.000146
2.67048 9.75368 4.81844 0.007147 -0.029833 -0.023777
4.58365 7.77202 2.09079 0.000564 0.011158 0.007325
4.58796 9.70416 3.44398 0.005865 0.007301 -0.000220
2.71878 13.64428 4.68567 -0.007621 0.028027 0.037354
4.64648 13.61519 3.33688 -0.023577 0.006730 0.006676
2.67915 11.60208 0.71901 0.005431 -0.019407 0.010559
2.64185 5.80023 4.78984 0.000360 -0.001532 0.003921
4.60464 11.61330 2.09066 0.006987 -0.011757 -0.002670
4.55733 5.78550 3.40420 0.002233 -0.000826 -0.004379
2.67006 7.78797 6.11495 -0.000318 -0.011207 0.004312
2.67442 9.71166 10.18027 -0.005376 -0.004879 0.000561
4.58550 7.79334 7.51462 0.001351 -0.011151 -0.006182
4.59037 9.76518 8.80344 0.002355 -0.017804 0.012679
2.66786 13.58748 10.30581 0.034668 0.012460 0.022686
4.57805 13.63756 8.94541 0.018093 0.067087 -0.047009
2.67340 11.73804 6.10822 0.007060 -0.004953 -0.008709
2.64187 5.78243 10.21635 0.000045 -0.003101 0.004175
4.59475 11.74549 7.50115 0.005445 -0.016474 0.017011
4.55742 5.80275 8.83189 -0.000135 -0.005810 -0.002569
4.59846 16.65911 8.05230 -0.020287 0.000135 -0.016367
2.73698 15.00082 5.63267 0.030310 0.024531 -0.021483
0.85420 14.93520 2.30211 -0.013120 -0.017398 0.004362
2.55862 4.50214 5.86631 0.001335 0.005563 0.001727
0.64093 4.47566 2.34108 0.003340 0.005410 0.002125
2.77370 14.91078 0.50351 -0.005266 -0.018231 0.002977
0.92472 15.14273 8.10535 0.104068 -0.235477 0.092240
2.55747 4.47553 0.44485 0.002915 0.002015 -0.000368
0.64310 4.51408 7.74606 0.002302 0.005032 0.002089
6.49918 15.06358 5.66024 0.012574 0.004918 -0.024383
4.70448 14.93219 2.29058 -0.000724 -0.014206 0.007054
6.38911 4.50656 5.86906 0.003108 0.002679 -0.000180
4.47394 4.47647 2.34061 0.002821 0.003116 0.002725
6.60277 14.93303 0.48124 -0.001968 -0.005851 -0.003467
4.55054 15.03263 8.06054 -0.041572 0.013498 0.023147
6.38986 4.47671 0.44437 0.002099 0.005108 -0.001922
4.47377 4.51149 7.74752 0.002104 -0.000043 0.000923
0.08977 15.02283 1.64741 -0.003628 0.018980 0.000497
7.14979 4.42430 6.52136 0.001520 -0.000961 0.000099
1.39945 4.38862 1.68864 0.001205 -0.000029 0.001434
2.00776 15.02919 1.15033 0.001036 0.004805 -0.000252
0.17260 15.75069 7.99947 -0.204778 0.129069 -0.005558
7.14796 4.39079 1.09766 0.000230 -0.000578 -0.000815
1.40436 4.42792 7.09494 0.001377 0.000086 0.001736
7.21489 15.73408 5.62552 -0.044509 -0.018748 -0.017882
3.92964 15.02702 1.64769 0.004348 0.006864 0.007931
3.31862 4.41881 6.51900 0.002087 0.002113 0.000524
5.23214 4.39028 1.68768 0.000581 -0.000948 0.001407
5.83785 15.03594 1.13638 0.004620 0.000982 -0.015087
3.31581 4.38938 1.09767 0.001483 -0.000430 0.000153
5.23488 4.42745 7.09590 0.001770 -0.000836 0.000757
3.47698 18.33565 6.94835 -0.035453 0.019250 0.006601
3.52124 17.29527 6.91805 0.063598 -0.125590 0.028224
6.14041 17.06474 7.81233 0.011046 -0.018029 -0.035148
2.87941 17.23336 4.25177 0.123816 -0.005212 -0.085820
4.29712 17.23470 9.51182 -0.027441 -0.047570 0.024832
1.00780 16.93867 5.87902 -0.069599 -0.031268 -0.004466
3.36951 20.06403 7.09591 0.052398 0.052431 -0.066933
4.39620 19.81636 5.83963 0.010936 0.187404 -0.014506
-----------------------------------------------------------------------------------
total drift: 0.006288 0.008748 -0.040523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3808486506 eV
energy without entropy= -444.3618571305 energy(sigma->0) = -444.37451814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.924 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.794
6 0.709 0.930 0.151 1.790
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.957 0.486 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.709 0.929 0.151 1.790
17 0.705 0.924 0.161 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
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 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.919 0.165 1.789
27 0.709 0.928 0.152 1.789
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.166 1.791
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.069
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.143
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.960 2.266 0.008 3.233
75 1.472 3.753 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.233
79 1.503 3.556 0.004 5.063
80 1.505 3.546 0.003 5.054
--------------------------------------------------
tot 61.83 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 759.622
User time (sec): 757.802
System time (sec): 1.820
Elapsed time (sec): 759.795
Maximum memory used (kb): 1591176.
Average memory used (kb): N/A
Minor page faults: 171318
Major page faults: 0
Voluntary context switches: 8252