iterations/neb0_image04_iter49_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 19:11:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
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 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.63 43 1.66 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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 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 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 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 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69
43 0.354 0.593 0.521- 26 1.64 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 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 0.595 0.595 0.743- 37 1.64 42 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 0.151- 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 0.030 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 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 0.437 0.746 0.654- 79 1.00
74 0.467 0.685 0.632- 11 1.68 42 1.69
75 0.804 0.675 0.721- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.131 0.669 0.550- 11 1.63
79 0.415 0.784 0.678- 73 1.00
80 0.594 0.746 0.511-
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)
0.848334500 0.307072190 0.063008130
0.848826350 0.385136580 0.444737530
0.098308100 0.307006980 0.193024370
0.098580900 0.383157200 0.317901210
0.855763710 0.541180550 0.436750110
0.103845040 0.537501130 0.307478180
0.849693920 0.458692910 0.064522030
0.845019370 0.229288370 0.442199900
0.099613450 0.458448190 0.193150560
0.094878970 0.228541260 0.313901530
0.336806410 0.658354390 0.522959560
0.848744470 0.307665670 0.564501660
0.849080120 0.383569250 0.938994230
0.098798230 0.308155310 0.693794510
0.099467680 0.386415940 0.812297280
0.849753500 0.537686740 0.948546430
0.101201390 0.541684150 0.823311480
0.850073460 0.464020960 0.562630830
0.844980730 0.228473950 0.942737060
0.099199590 0.465366040 0.693453920
0.095079250 0.229333500 0.814859800
0.348316890 0.307058440 0.063020090
0.348697260 0.385359590 0.444637340
0.598306100 0.307020790 0.192934860
0.598920490 0.383164960 0.317907340
0.354265760 0.539876230 0.433936120
0.605736800 0.538320660 0.308391730
0.350192210 0.458221010 0.066237760
0.344999900 0.229107180 0.442030590
0.600701340 0.458832610 0.194098730
0.595053280 0.228627300 0.313925870
0.348525280 0.307649230 0.564188760
0.349370090 0.383612470 0.939424510
0.598507180 0.307914160 0.693556100
0.599018250 0.385890000 0.812253650
0.348957250 0.536711300 0.951397790
0.596584640 0.539999090 0.823365340
0.349075630 0.464187330 0.562803570
0.345031050 0.228441850 0.942801270
0.599477150 0.464448880 0.692493690
0.594993820 0.229223540 0.814778140
0.602841820 0.660071870 0.740135270
0.354194650 0.593143270 0.520531300
0.111428380 0.589581880 0.211643400
0.333977150 0.177889790 0.541204730
0.083664140 0.176898750 0.215937940
0.362450970 0.588636870 0.046918760
0.127600080 0.598832070 0.752650850
0.333787020 0.176936180 0.041113550
0.083986780 0.178549140 0.714490040
0.853945530 0.593833590 0.526324810
0.614342070 0.589781450 0.211153910
0.833805480 0.178121940 0.541480310
0.583965130 0.177025180 0.215876360
0.861635820 0.589525750 0.044876010
0.595221470 0.595004800 0.743469480
0.833901920 0.176973550 0.041048720
0.583885370 0.178348380 0.714697120
0.011686510 0.593487410 0.151306620
0.933105960 0.174695350 0.601565110
0.182700050 0.173275110 0.155863540
0.262411550 0.593813280 0.106225630
0.030491990 0.622552460 0.734550230
0.932894230 0.173374630 0.101185450
0.183426970 0.174923000 0.654574850
0.940736740 0.622189560 0.519809300
0.513125730 0.593958470 0.152122310
0.433177100 0.174395120 0.601327220
0.682931080 0.173417250 0.155739880
0.761826030 0.594185920 0.105080820
0.432814820 0.173353230 0.101207470
0.683250390 0.174835420 0.654680920
0.436537390 0.745771550 0.654320040
0.466854110 0.685018580 0.631596580
0.804431290 0.674668520 0.720563260
0.361144360 0.679141830 0.385785980
0.557128120 0.680201020 0.876076980
0.130633950 0.668517330 0.549834370
0.415215220 0.783514220 0.677621540
0.594105770 0.745572720 0.510717110
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)
0.84833450 0.30707219 0.06300813
0.84882635 0.38513658 0.44473753
0.09830810 0.30700698 0.19302437
0.09858090 0.38315720 0.31790121
0.85576371 0.54118055 0.43675011
0.10384504 0.53750113 0.30747818
0.84969392 0.45869291 0.06452203
0.84501937 0.22928837 0.44219990
0.09961345 0.45844819 0.19315056
0.09487897 0.22854126 0.31390153
0.33680641 0.65835439 0.52295956
0.84874447 0.30766567 0.56450166
0.84908012 0.38356925 0.93899423
0.09879823 0.30815531 0.69379451
0.09946768 0.38641594 0.81229728
0.84975350 0.53768674 0.94854643
0.10120139 0.54168415 0.82331148
0.85007346 0.46402096 0.56263083
0.84498073 0.22847395 0.94273706
0.09919959 0.46536604 0.69345392
0.09507925 0.22933350 0.81485980
0.34831689 0.30705844 0.06302009
0.34869726 0.38535959 0.44463734
0.59830610 0.30702079 0.19293486
0.59892049 0.38316496 0.31790734
0.35426576 0.53987623 0.43393612
0.60573680 0.53832066 0.30839173
0.35019221 0.45822101 0.06623776
0.34499990 0.22910718 0.44203059
0.60070134 0.45883261 0.19409873
0.59505328 0.22862730 0.31392587
0.34852528 0.30764923 0.56418876
0.34937009 0.38361247 0.93942451
0.59850718 0.30791416 0.69355610
0.59901825 0.38589000 0.81225365
0.34895725 0.53671130 0.95139779
0.59658464 0.53999909 0.82336534
0.34907563 0.46418733 0.56280357
0.34503105 0.22844185 0.94280127
0.59947715 0.46444888 0.69249369
0.59499382 0.22922354 0.81477814
0.60284182 0.66007187 0.74013527
0.35419465 0.59314327 0.52053130
0.11142838 0.58958188 0.21164340
0.33397715 0.17788979 0.54120473
0.08366414 0.17689875 0.21593794
0.36245097 0.58863687 0.04691876
0.12760008 0.59883207 0.75265085
0.33378702 0.17693618 0.04111355
0.08398678 0.17854914 0.71449004
0.85394553 0.59383359 0.52632481
0.61434207 0.58978145 0.21115391
0.83380548 0.17812194 0.54148031
0.58396513 0.17702518 0.21587636
0.86163582 0.58952575 0.04487601
0.59522147 0.59500480 0.74346948
0.83390192 0.17697355 0.04104872
0.58388537 0.17834838 0.71469712
0.01168651 0.59348741 0.15130662
0.93310596 0.17469535 0.60156511
0.18270005 0.17327511 0.15586354
0.26241155 0.59381328 0.10622563
0.03049199 0.62255246 0.73455023
0.93289423 0.17337463 0.10118545
0.18342697 0.17492300 0.65457485
0.94073674 0.62218956 0.51980930
0.51312573 0.59395847 0.15212231
0.43317710 0.17439512 0.60132722
0.68293108 0.17341725 0.15573988
0.76182603 0.59418592 0.10508082
0.43281482 0.17335323 0.10120747
0.68325039 0.17483542 0.65468092
0.43653739 0.74577155 0.65432004
0.46685411 0.68501858 0.63159658
0.80443129 0.67466852 0.72056326
0.36114436 0.67914183 0.38578598
0.55712812 0.68020102 0.87607698
0.13063395 0.66851733 0.54983437
0.41521522 0.78351422 0.67762154
0.59410577 0.74557272 0.51071711
position of ions in cartesian coordinates (Angst):
6.50087211 7.77697170 0.68283549
6.50464120 9.75404605 4.81973624
0.75334480 7.77532018 2.09185528
0.75543529 9.70391588 3.44517807
6.55780289 13.70604685 4.73317450
0.79577493 13.61286112 3.33222098
6.51128948 11.61694838 0.69924201
6.47546793 5.80700312 4.79223529
0.76334783 11.61075055 2.09322284
0.72706704 5.78808166 3.40183250
2.58098120 16.67361495 5.66744872
6.50401375 7.79200229 6.11765126
6.50658587 9.71435154 10.17612461
0.75710072 7.80440301 7.51883149
0.76223078 9.78644738 8.80307682
6.51174605 13.61756191 10.27964428
0.77551637 13.71880112 8.92244057
6.51419793 11.75188764 6.09737659
6.47517183 5.78637695 10.21668663
0.76017638 11.78595340 7.51514043
0.72860180 5.80814609 8.83084752
2.66918716 7.77662346 0.68296510
2.67210197 9.75969405 4.81865046
4.58487947 7.77566993 2.09088524
4.58958761 9.70411241 3.44524450
2.71477395 13.67301338 4.70267856
4.64182167 13.63361670 3.34212136
2.68355792 11.60499694 0.71783583
2.64376873 5.80241426 4.79040043
4.60323444 11.62048645 2.10349840
4.55995279 5.79026073 3.40209627
2.67078407 7.79158593 6.11426028
2.67725794 9.71544614 10.18078767
4.58642037 7.79829560 7.51624778
4.59033675 9.77312732 8.80260399
2.67409430 13.59285773 10.31054521
4.57168775 13.67612495 8.92302426
2.67500146 11.75610116 6.09924862
2.64400744 5.78556398 10.21738249
4.59385335 11.76272522 7.50473417
4.55949714 5.80536122 8.82996255
4.61963715 16.71711219 8.02103836
2.71422902 15.02206508 5.64113304
0.85388682 14.93186861 2.29363455
2.55930030 4.50527240 5.86517637
0.64112667 4.48017312 2.34017560
2.77749803 14.90793510 0.50847080
0.97781217 15.16614077 8.15667295
2.55784331 4.48112108 0.44555823
0.64359909 4.52197123 7.74311433
6.54386999 15.03954827 5.70391881
4.70776472 14.93692296 2.28832982
6.38953477 4.51115188 5.86816290
4.47498319 4.48337511 2.33950824
6.60280145 14.93044705 0.48633299
4.56124165 15.06921057 8.05717206
6.39027380 4.48206752 0.44485565
4.47437198 4.51688674 7.74535851
0.08955489 15.03078084 1.63974918
7.15048428 4.42436937 6.51931750
1.40004875 4.38840009 1.68913371
2.01088595 15.03903389 1.15119477
0.23366317 15.76688811 7.96051183
7.14886177 4.39092055 1.09657303
1.40561921 4.43013488 7.09379784
7.20895971 15.75769723 5.63330853
3.93213378 15.04271100 1.64858903
3.31947944 4.41676569 6.51673943
5.23336916 4.39199996 1.68779357
5.83794905 15.04847145 1.13878817
3.31670325 4.39037857 1.09681167
5.23581606 4.42791681 7.09494735
3.34522967 18.88755943 7.09103640
3.57754973 17.34891756 6.84477635
6.16443742 17.08678987 7.80893140
2.76748535 17.20008181 4.18086297
4.26932850 17.22690707 9.49427401
1.00106102 16.93100360 5.95869802
3.18183575 19.84343784 7.34356081
4.55269193 18.88252382 5.53477411
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4217 (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 : 1704
total energy-change (2. order) : 0.2088041E+04 (-0.1161033E+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 = 22689.01554135
-Hartree energ DENC = -36870.72704018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52480509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00254622
eigenvalues EBANDS = -539.86250574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.04069963 eV
energy without entropy = 2088.03815341 energy(sigma->0) = 2088.03985089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229511E+04 (-0.2138916E+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 = 22689.01554135
-Hartree energ DENC = -36870.72704018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52480509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00965657
eigenvalues EBANDS = -2769.36108835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.47008576 eV
energy without entropy = -141.46042919 energy(sigma->0) = -141.46686690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3244266E+03 (-0.3209839E+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 = 22689.01554135
-Hartree energ DENC = -36870.72704018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52480509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03259410
eigenvalues EBANDS = -3093.76479278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.89672773 eV
energy without entropy = -465.86413363 energy(sigma->0) = -465.88586303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1234104E+02 (-0.1229164E+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 = 22689.01554135
-Hartree energ DENC = -36870.72704018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52480509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03146645
eigenvalues EBANDS = -3106.10695952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.23776682 eV
energy without entropy = -478.20630037 energy(sigma->0) = -478.22727800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4631160E+00 (-0.4628650E+00)
number of electron 325.9999850 magnetization
augmentation part 12.2448928 magnetization
Broyden mixing:
rms(total) = 0.42943E+01 rms(broyden)= 0.42910E+01
rms(prec ) = 0.44907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -36870.72704018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52480509
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03151052
eigenvalues EBANDS = -3106.57003144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.70088280 eV
energy without entropy = -478.66937229 energy(sigma->0) = -478.69037930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3089340E+02 (-0.1464143E+02)
number of electron 325.9999826 magnetization
augmentation part 8.4379829 magnetization
Broyden mixing:
rms(total) = 0.38108E+01 rms(broyden)= 0.38086E+01
rms(prec ) = 0.41017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5888
0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37267.45389721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17604563
PAW double counting = 19923.02003509 -19254.23573634
entropy T*S EENTRO = -0.01647791
eigenvalues EBANDS = -2699.19486748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.80748266 eV
energy without entropy = -447.79100475 energy(sigma->0) = -447.80199002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6543207E+01 (-0.2929174E+02)
number of electron 325.9999882 magnetization
augmentation part 9.4281177 magnetization
Broyden mixing:
rms(total) = 0.20891E+01 rms(broyden)= 0.20863E+01
rms(prec ) = 0.22071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
1.1558 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37297.83401739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05886693
PAW double counting = 23973.16140970 -23303.10661415
entropy T*S EENTRO = -0.02926625
eigenvalues EBANDS = -2676.49848358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.35068918 eV
energy without entropy = -454.32142293 energy(sigma->0) = -454.34093376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6083709E+01 (-0.8779730E+00)
number of electron 325.9999881 magnetization
augmentation part 9.5025007 magnetization
Broyden mixing:
rms(total) = 0.12844E+01 rms(broyden)= 0.12842E+01
rms(prec ) = 0.13944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
0.4539 0.9582 2.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37340.49992781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35344216
PAW double counting = 29194.88026124 -28525.40018318
entropy T*S EENTRO = 0.00981747
eigenvalues EBANDS = -2631.50780525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.26697981 eV
energy without entropy = -448.27679728 energy(sigma->0) = -448.27025230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1994075E+01 (-0.2369242E+01)
number of electron 325.9999862 magnetization
augmentation part 8.9549603 magnetization
Broyden mixing:
rms(total) = 0.95326E+00 rms(broyden)= 0.94820E+00
rms(prec ) = 0.10212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
2.0494 0.9907 0.4313 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37367.52959999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41367183
PAW double counting = 35015.04969437 -34346.63773663
entropy T*S EENTRO = 0.01530315
eigenvalues EBANDS = -2607.48165277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27290448 eV
energy without entropy = -446.28820764 energy(sigma->0) = -446.27800553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7321047E+00 (-0.4659286E+00)
number of electron 325.9999858 magnetization
augmentation part 8.8844025 magnetization
Broyden mixing:
rms(total) = 0.10377E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.11008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
1.9821 0.9838 0.4431 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37368.78378796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52122592
PAW double counting = 35193.44167767 -34524.85702661
entropy T*S EENTRO = 0.01949266
eigenvalues EBANDS = -2605.77979700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54079975 eV
energy without entropy = -445.56029241 energy(sigma->0) = -445.54729730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7398518E+00 (-0.8492241E-01)
number of electron 325.9999862 magnetization
augmentation part 9.0106861 magnetization
Broyden mixing:
rms(total) = 0.69691E+00 rms(broyden)= 0.69642E+00
rms(prec ) = 0.75710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
1.8119 0.9523 0.8462 0.8462 0.4625 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37367.37715455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15637691
PAW double counting = 34770.09206526 -34101.22908538
entropy T*S EENTRO = 0.01286628
eigenvalues EBANDS = -2606.35343204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80094795 eV
energy without entropy = -444.81381423 energy(sigma->0) = -444.80523671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2224136E+00 (-0.9280225E+00)
number of electron 325.9999877 magnetization
augmentation part 9.4619926 magnetization
Broyden mixing:
rms(total) = 0.70945E+00 rms(broyden)= 0.70352E+00
rms(prec ) = 0.81744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
2.1729 0.9451 0.9451 0.7632 0.7632 0.4497 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37366.17819168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66450769
PAW double counting = 33986.98411359 -33317.69658260
entropy T*S EENTRO = -0.02013324
eigenvalues EBANDS = -2607.67449090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02336158 eV
energy without entropy = -445.00322835 energy(sigma->0) = -445.01665050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4825508E+00 (-0.9606729E-01)
number of electron 325.9999860 magnetization
augmentation part 8.9553477 magnetization
Broyden mixing:
rms(total) = 0.68276E+00 rms(broyden)= 0.67718E+00
rms(prec ) = 0.73414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
2.1947 0.9838 0.9838 0.6693 0.6693 0.6823 0.4098 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37369.38463861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00130205
PAW double counting = 34983.48231274 -34314.28974076
entropy T*S EENTRO = -0.00089903
eigenvalues EBANDS = -2605.24656269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54081073 eV
energy without entropy = -444.53991170 energy(sigma->0) = -444.54051106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3376919E+00 (-0.2054110E+00)
number of electron 325.9999866 magnetization
augmentation part 9.1673759 magnetization
Broyden mixing:
rms(total) = 0.15960E+00 rms(broyden)= 0.15311E+00
rms(prec ) = 0.16625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
2.0362 1.2778 0.9596 0.9596 0.6536 0.6536 0.4715 0.3870 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37369.47312723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94505640
PAW double counting = 34753.57538723 -34084.16865313
entropy T*S EENTRO = -0.07734780
eigenvalues EBANDS = -2604.90184991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20311887 eV
energy without entropy = -444.12577107 energy(sigma->0) = -444.17733627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7511836E-01 (-0.2298039E-01)
number of electron 325.9999871 magnetization
augmentation part 9.3040310 magnetization
Broyden mixing:
rms(total) = 0.25216E+00 rms(broyden)= 0.25147E+00
rms(prec ) = 0.29415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
2.1811 2.1811 0.7676 0.7676 0.9388 0.7640 0.5303 0.3281 0.3281 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37367.40159775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77835403
PAW double counting = 34656.30147263 -33986.79325141
entropy T*S EENTRO = -0.04255833
eigenvalues EBANDS = -2607.01807197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27823724 eV
energy without entropy = -444.23567890 energy(sigma->0) = -444.26405113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2827486E-01 (-0.1082974E-01)
number of electron 325.9999872 magnetization
augmentation part 9.3388887 magnetization
Broyden mixing:
rms(total) = 0.43789E+00 rms(broyden)= 0.43709E+00
rms(prec ) = 0.49019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
2.2532 2.2532 0.9354 0.9354 1.0398 0.7472 0.5219 0.5219 0.4264 0.3087
0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37364.40641738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88400986
PAW double counting = 34543.60931852 -33874.01730232
entropy T*S EENTRO = -0.05889312
eigenvalues EBANDS = -2610.21464321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30651210 eV
energy without entropy = -444.24761898 energy(sigma->0) = -444.28688106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1000863E+00 (-0.5951287E-01)
number of electron 325.9999865 magnetization
augmentation part 9.1653939 magnetization
Broyden mixing:
rms(total) = 0.65090E-01 rms(broyden)= 0.56624E-01
rms(prec ) = 0.63134E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
2.3326 2.1366 2.1366 0.8228 0.8228 0.8628 0.7204 0.4543 0.4543 0.4445
0.2773 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37363.11283764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01863386
PAW double counting = 34648.46971659 -33978.91615328
entropy T*S EENTRO = -0.05549273
eigenvalues EBANDS = -2611.50770814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20642578 eV
energy without entropy = -444.15093305 energy(sigma->0) = -444.18792820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6077989E-01 (-0.7528627E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1324334 magnetization
Broyden mixing:
rms(total) = 0.20123E+00 rms(broyden)= 0.19955E+00
rms(prec ) = 0.21748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.5558 1.7551 1.7551 0.8879 0.8879 0.9126 0.9126 0.6448 0.4863 0.4863
0.4296 0.2833 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37364.52726630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13350938
PAW double counting = 34827.08839204 -34157.61271884
entropy T*S EENTRO = -0.01507544
eigenvalues EBANDS = -2610.23146207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26720567 eV
energy without entropy = -444.25213023 energy(sigma->0) = -444.26218052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2874860E-01 (-0.1991381E-02)
number of electron 325.9999864 magnetization
augmentation part 9.1261100 magnetization
Broyden mixing:
rms(total) = 0.10497E+00 rms(broyden)= 0.10376E+00
rms(prec ) = 0.11794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
2.4701 2.0694 2.0694 0.9306 0.9306 0.9181 0.9181 0.5469 0.5469 0.4863
0.4863 0.4373 0.3172 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37363.97567050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16157326
PAW double counting = 34786.46269703 -34116.95118687
entropy T*S EENTRO = -0.05475001
eigenvalues EBANDS = -2610.77853554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23845707 eV
energy without entropy = -444.18370706 energy(sigma->0) = -444.22020707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4905358E-02 (-0.5684743E-02)
number of electron 325.9999867 magnetization
augmentation part 9.1811390 magnetization
Broyden mixing:
rms(total) = 0.28920E-01 rms(broyden)= 0.27906E-01
rms(prec ) = 0.31710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
2.5287 2.0299 2.0299 0.9479 0.9479 1.0045 0.7140 0.7140 0.6650 0.6650
0.4549 0.4549 0.4322 0.3159 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37364.44779287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12925414
PAW double counting = 34779.37767832 -34109.86135540
entropy T*S EENTRO = -0.05042811
eigenvalues EBANDS = -2610.28813406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24336243 eV
energy without entropy = -444.19293431 energy(sigma->0) = -444.22655306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2949448E-02 (-0.3329002E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1710835 magnetization
Broyden mixing:
rms(total) = 0.27873E-01 rms(broyden)= 0.27860E-01
rms(prec ) = 0.31086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
2.5245 2.1857 2.1857 1.0663 1.0663 0.8292 0.8292 0.9139 0.7519 0.4936
0.4936 0.4894 0.4894 0.4497 0.2859 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37363.81191402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13038494
PAW double counting = 34771.38669403 -34101.86520176
entropy T*S EENTRO = -0.04953809
eigenvalues EBANDS = -2610.93415253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24631188 eV
energy without entropy = -444.19677379 energy(sigma->0) = -444.22979918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1531326E-02 (-0.1279026E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1723718 magnetization
Broyden mixing:
rms(total) = 0.28048E-01 rms(broyden)= 0.28046E-01
rms(prec ) = 0.30769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
2.6566 2.5647 2.5647 1.1583 1.1583 0.9023 0.9023 0.8622 0.7621 0.7621
0.5674 0.5674 0.4856 0.4856 0.4376 0.2859 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37363.46124039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13343828
PAW double counting = 34768.51826759 -34099.00071714
entropy T*S EENTRO = -0.04962060
eigenvalues EBANDS = -2611.28538650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24784320 eV
energy without entropy = -444.19822260 energy(sigma->0) = -444.23130300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3224558E-02 (-0.3169768E-03)
number of electron 325.9999867 magnetization
augmentation part 9.1880541 magnetization
Broyden mixing:
rms(total) = 0.25101E-01 rms(broyden)= 0.24991E-01
rms(prec ) = 0.28357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
3.0944 2.4020 2.4020 1.2249 0.9533 0.9533 1.0115 1.0115 0.9513 0.9513
0.8152 0.4900 0.4900 0.5306 0.5306 0.4373 0.2859 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37363.16803823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13794361
PAW double counting = 34762.85133672 -34093.32912819
entropy T*S EENTRO = -0.05266051
eigenvalues EBANDS = -2611.58793672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25106776 eV
energy without entropy = -444.19840725 energy(sigma->0) = -444.23351426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1571266E-02 (-0.1042121E-03)
number of electron 325.9999867 magnetization
augmentation part 9.1896685 magnetization
Broyden mixing:
rms(total) = 0.26431E-01 rms(broyden)= 0.26247E-01
rms(prec ) = 0.30371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
3.3681 2.3468 2.3468 1.2713 1.2713 0.9310 0.9310 0.9944 0.9944 0.8242
0.8242 0.5492 0.5492 0.4863 0.4863 0.5423 0.4380 0.2859 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37362.75295216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13480268
PAW double counting = 34750.74757907 -34081.21817315
entropy T*S EENTRO = -0.05773146
eigenvalues EBANDS = -2612.00357957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25263903 eV
energy without entropy = -444.19490757 energy(sigma->0) = -444.23339521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6242835E-03 (-0.3218621E-04)
number of electron 325.9999867 magnetization
augmentation part 9.1876009 magnetization
Broyden mixing:
rms(total) = 0.18346E-01 rms(broyden)= 0.18328E-01
rms(prec ) = 0.21196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
3.7959 2.4845 1.9080 1.9080 1.2385 1.2385 1.2738 0.9273 0.9273 0.8628
0.8628 0.7813 0.7334 0.4895 0.4895 0.5330 0.5330 0.4374 0.2859 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37362.52786595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13456255
PAW double counting = 34753.20464614 -34083.67664438
entropy T*S EENTRO = -0.05522921
eigenvalues EBANDS = -2612.23014801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25326331 eV
energy without entropy = -444.19803410 energy(sigma->0) = -444.23485357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7362542E-03 (-0.5417420E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1806209 magnetization
Broyden mixing:
rms(total) = 0.54325E-02 rms(broyden)= 0.53362E-02
rms(prec ) = 0.60688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
5.1247 2.5458 2.2286 2.2286 1.3356 1.3356 0.9274 0.9274 1.0122 1.0122
0.8798 0.8798 0.7860 0.7291 0.4894 0.4894 0.5329 0.5329 0.4374 0.3164
0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37362.09683705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13622303
PAW double counting = 34753.57085314 -34084.04470508
entropy T*S EENTRO = -0.05515900
eigenvalues EBANDS = -2612.66179017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25399956 eV
energy without entropy = -444.19884057 energy(sigma->0) = -444.23561323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7429869E-03 (-0.5744559E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1740519 magnetization
Broyden mixing:
rms(total) = 0.10372E-01 rms(broyden)= 0.10305E-01
rms(prec ) = 0.11679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
5.9967 2.6995 2.1318 2.1318 1.4846 1.4846 1.0897 0.9248 0.9248 1.0025
1.0025 0.8957 0.8957 0.7076 0.7076 0.4892 0.4892 0.5348 0.5348 0.4375
0.3164 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.80576364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13517988
PAW double counting = 34757.04962300 -34087.52475535
entropy T*S EENTRO = -0.05455930
eigenvalues EBANDS = -2612.95188271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25474255 eV
energy without entropy = -444.20018325 energy(sigma->0) = -444.23655612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.6670638E-04 (-0.1132544E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1769092 magnetization
Broyden mixing:
rms(total) = 0.38715E-02 rms(broyden)= 0.38647E-02
rms(prec ) = 0.43332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
6.3654 2.8759 2.3285 1.8957 1.8957 1.3992 1.3992 0.9328 0.9328 0.9734
0.9734 0.8248 0.8248 0.8004 0.8004 0.7550 0.4892 0.4892 0.5345 0.5345
0.4375 0.3164 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.77294283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13334017
PAW double counting = 34756.35381117 -34086.82879080
entropy T*S EENTRO = -0.05496250
eigenvalues EBANDS = -2612.98268003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25480926 eV
energy without entropy = -444.19984676 energy(sigma->0) = -444.23648842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.9358145E-04 (-0.3459697E-05)
number of electron 325.9999866 magnetization
augmentation part 9.1778215 magnetization
Broyden mixing:
rms(total) = 0.12745E-02 rms(broyden)= 0.12528E-02
rms(prec ) = 0.14342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
6.6437 2.9815 2.5354 1.9127 1.9127 1.4389 1.4389 0.9363 0.9363 0.9957
0.9957 0.9943 0.9943 0.8402 0.8402 0.7182 0.7182 0.4892 0.4892 0.5346
0.5346 0.4375 0.3164 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.74751069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13302802
PAW double counting = 34756.14783430 -34086.62277521
entropy T*S EENTRO = -0.05519918
eigenvalues EBANDS = -2613.00769564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25490284 eV
energy without entropy = -444.19970366 energy(sigma->0) = -444.23650311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4845046E-04 (-0.4316357E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1779555 magnetization
Broyden mixing:
rms(total) = 0.75567E-03 rms(broyden)= 0.74423E-03
rms(prec ) = 0.84572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
7.1024 3.2292 2.3938 2.3938 1.8024 1.8024 1.3545 1.3545 0.9349 0.9349
0.9875 0.9875 0.8311 0.8311 0.9148 0.9148 0.7355 0.7355 0.4892 0.4892
0.5346 0.5346 0.4375 0.3164 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.72657704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13314580
PAW double counting = 34756.06685894 -34086.54183020
entropy T*S EENTRO = -0.05537060
eigenvalues EBANDS = -2613.02859376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25495129 eV
energy without entropy = -444.19958069 energy(sigma->0) = -444.23649442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3581211E-04 (-0.5619028E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1784897 magnetization
Broyden mixing:
rms(total) = 0.56677E-03 rms(broyden)= 0.56011E-03
rms(prec ) = 0.62247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
7.3535 3.4046 2.4491 2.0758 2.0758 1.6936 1.6936 0.9354 0.9354 1.0066
1.0066 1.1055 1.1055 1.0944 0.8381 0.8381 0.8235 0.7410 0.7410 0.4892
0.4892 0.5346 0.5346 0.4375 0.3164 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.69051986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13228099
PAW double counting = 34755.52851503 -34086.00337992
entropy T*S EENTRO = -0.05535923
eigenvalues EBANDS = -2613.06393966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25498710 eV
energy without entropy = -444.19962787 energy(sigma->0) = -444.23653402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8829255E-05 (-0.2311580E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1784897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22689.01554135
-Hartree energ DENC = -37361.67558799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13224903
PAW double counting = 34755.97058104 -34086.44556521
entropy T*S EENTRO = -0.05518336
eigenvalues EBANDS = -2613.07890500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25499593 eV
energy without entropy = -444.19981257 energy(sigma->0) = -444.23660148
--------------------------------------------------------------------------------------------------------
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 -89.9242 2 -89.9518 3 -89.9224 4 -89.9218 5 -90.0609
6 -90.0704 7 -89.7895 8 -90.2579 9 -89.7847 10 -90.2517
11 -90.4701 12 -89.8893 13 -89.9244 14 -89.8993 15 -89.9762
16 -90.0633 17 -90.0392 18 -89.9055 19 -90.2491 20 -89.9191
21 -90.2596 22 -89.9194 23 -89.9633 24 -89.9219 25 -89.9207
26 -90.1355 27 -90.0680 28 -89.7618 29 -90.2623 30 -89.7833
31 -90.2499 32 -89.8953 33 -89.9234 34 -89.8974 35 -89.9708
36 -90.0046 37 -90.1419 38 -89.9255 39 -90.2473 40 -89.9376
41 -90.2589 42 -90.4447 43 -76.5915 44 -76.8481 45 -77.0299
46 -77.0322 47 -76.7847 48 -76.5610 49 -77.0310 50 -77.0320
51 -76.5318 52 -76.8204 53 -77.0238 54 -77.0291 55 -76.8275
56 -76.6462 57 -77.0322 58 -77.0273 59 -40.0382 60 -40.3321
61 -40.3651 62 -39.9999 63 -40.4141 64 -40.3627 65 -40.3354
66 -40.3028 67 -39.9813 68 -40.3395 69 -40.3621 70 -39.9789
71 -40.3639 72 -40.3316 73 -37.2482 74 -68.5003 75 -80.7504
76 -80.4299 77 -80.4717 78 -80.8871 79 -77.6071 80 -77.8316
E-fermi : -0.9732 XC(G=0): -5.5456 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1440 2.00000
2 -25.0728 2.00000
3 -24.5020 2.00000
4 -24.4910 2.00000
5 -21.7851 2.00000
6 -21.7710 2.00000
7 -21.7277 2.00000
8 -21.6382 2.00000
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10 -21.2396 2.00000
11 -21.2362 2.00000
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15 -20.8769 2.00000
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17 -20.7845 2.00000
18 -20.7392 2.00000
19 -20.6829 2.00000
20 -20.5894 2.00000
21 -20.5237 2.00000
22 -20.4794 2.00000
23 -15.4556 2.00000
24 -12.4254 2.00000
25 -11.7433 2.00000
26 -11.4279 2.00000
27 -11.3498 2.00000
28 -10.9963 2.00000
29 -10.9838 2.00000
30 -10.7968 2.00000
31 -10.6673 2.00000
32 -10.4894 2.00000
33 -10.4668 2.00000
34 -10.3604 2.00000
35 -10.3575 2.00000
36 -10.2473 2.00000
37 -10.2209 2.00000
38 -10.1313 2.00000
39 -10.1175 2.00000
40 -10.0933 2.00000
41 -9.7645 2.00000
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48 -9.2221 2.00000
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50 -8.9210 2.00000
51 -8.8968 2.00000
52 -8.7599 2.00000
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54 -8.5234 2.00000
55 -8.3726 2.00000
56 -8.1690 2.00000
57 -8.0674 2.00000
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62 -7.6975 2.00000
63 -7.6273 2.00000
64 -7.5247 2.00000
65 -7.1933 2.00000
66 -7.1017 2.00000
67 -7.0536 2.00000
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69 -6.9655 2.00000
70 -6.9285 2.00000
71 -6.8986 2.00000
72 -6.8822 2.00000
73 -6.8252 2.00000
74 -6.7322 2.00000
75 -6.6811 2.00000
76 -6.5910 2.00000
77 -6.4563 2.00000
78 -6.3554 2.00000
79 -6.3018 2.00000
80 -6.1213 2.00000
81 -5.9562 2.00000
82 -5.8974 2.00000
83 -5.8076 2.00000
84 -5.7752 2.00000
85 -5.7497 2.00000
86 -5.7315 2.00000
87 -5.6589 2.00000
88 -5.6296 2.00000
89 -5.5953 2.00000
90 -5.5187 2.00000
91 -5.3852 2.00000
92 -5.3602 2.00000
93 -5.2053 2.00000
94 -5.1687 2.00000
95 -5.1022 2.00000
96 -5.0564 2.00000
97 -5.0540 2.00000
98 -5.0173 2.00000
99 -4.9389 2.00000
100 -4.8926 2.00000
101 -4.8295 2.00000
102 -4.7961 2.00000
103 -4.7597 2.00000
104 -4.7432 2.00000
105 -4.7039 2.00000
106 -4.6918 2.00000
107 -4.6878 2.00000
108 -4.6037 2.00000
109 -4.5829 2.00000
110 -4.5383 2.00000
111 -4.5241 2.00000
112 -4.4795 2.00000
113 -4.4583 2.00000
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115 -4.4202 2.00000
116 -4.2746 2.00000
117 -4.2350 2.00000
118 -4.1763 2.00000
119 -4.1721 2.00000
120 -4.1212 2.00000
121 -4.1056 2.00000
122 -4.0418 2.00000
123 -3.8134 2.00000
124 -3.7998 2.00000
125 -3.7758 2.00000
126 -3.7610 2.00000
127 -3.6596 2.00000
128 -3.5947 2.00000
129 -3.5661 2.00000
130 -3.5440 2.00000
131 -3.5102 2.00000
132 -3.5038 2.00000
133 -3.2644 2.00000
134 -3.2306 2.00000
135 -3.1893 2.00000
136 -2.7137 2.00000
137 -2.6861 2.00000
138 -2.6176 2.00000
139 -2.5210 2.00000
140 -2.3958 2.00000
141 -2.3931 2.00000
142 -2.3834 2.00000
143 -2.3580 2.00000
144 -2.3108 2.00000
145 -2.3041 2.00000
146 -2.2942 2.00000
147 -2.2461 2.00000
148 -2.2317 2.00000
149 -2.2204 2.00000
150 -2.1687 2.00000
151 -2.0324 2.00000
152 -2.0216 2.00000
153 -2.0051 2.00000
154 -1.8835 2.00000
155 -1.8683 2.00000
156 -1.8154 2.00000
157 -1.7077 2.00000
158 -1.5184 2.00079
159 -1.5112 2.00095
160 -1.2705 2.05650
161 -1.1017 1.87641
162 -1.0416 1.54330
163 -0.9483 0.79135
164 -0.7168 -0.06999
165 0.2429 -0.00000
166 0.5586 -0.00000
167 0.5669 -0.00000
168 0.6374 -0.00000
169 0.6392 -0.00000
170 0.6463 -0.00000
171 0.8186 -0.00000
172 0.8439 -0.00000
173 0.8861 -0.00000
174 0.9257 -0.00000
175 0.9909 -0.00000
176 1.1343 -0.00000
177 1.1527 -0.00000
178 1.3018 -0.00000
179 1.4871 -0.00000
180 1.5137 -0.00000
181 1.6266 -0.00000
182 1.6327 -0.00000
183 1.9980 -0.00000
184 2.0078 -0.00000
185 2.0742 -0.00000
186 2.1495 -0.00000
187 2.1786 -0.00000
188 2.2089 -0.00000
189 2.3316 -0.00000
190 2.3769 -0.00000
191 2.3956 -0.00000
192 2.4224 -0.00000
193 2.4512 -0.00000
194 2.4866 -0.00000
195 2.4973 -0.00000
196 2.7374 -0.00000
197 2.7417 -0.00000
198 2.8041 -0.00000
199 2.9099 -0.00000
200 3.0795 -0.00000
201 3.1054 -0.00000
202 3.1165 -0.00000
203 3.1189 -0.00000
204 3.1353 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1417 2.00000
2 -25.0738 2.00000
3 -24.5015 2.00000
4 -24.4904 2.00000
5 -21.7844 2.00000
6 -21.6138 2.00000
7 -21.6121 2.00000
8 -21.5808 2.00000
9 -21.5790 2.00000
10 -21.4727 2.00000
11 -21.4563 2.00000
12 -20.9209 2.00000
13 -20.9192 2.00000
14 -20.8809 2.00000
15 -20.8783 2.00000
16 -20.8711 2.00000
17 -20.7942 2.00000
18 -20.6883 2.00000
19 -20.6538 2.00000
20 -20.6412 2.00000
21 -20.5703 2.00000
22 -20.5229 2.00000
23 -15.4548 2.00000
24 -11.8978 2.00000
25 -11.8905 2.00000
26 -11.2688 2.00000
27 -11.2517 2.00000
28 -11.0396 2.00000
29 -11.0031 2.00000
30 -10.8891 2.00000
31 -10.8809 2.00000
32 -10.7864 2.00000
33 -10.6818 2.00000
34 -10.5950 2.00000
35 -10.5718 2.00000
36 -10.3999 2.00000
37 -10.3603 2.00000
38 -10.3510 2.00000
39 -10.3015 2.00000
40 -9.7734 2.00000
41 -9.7599 2.00000
42 -9.7328 2.00000
43 -9.6333 2.00000
44 -9.6166 2.00000
45 -9.4709 2.00000
46 -9.4548 2.00000
47 -9.4532 2.00000
48 -9.3932 2.00000
49 -9.3523 2.00000
50 -8.7363 2.00000
51 -8.7259 2.00000
52 -8.6911 2.00000
53 -8.5207 2.00000
54 -8.5130 2.00000
55 -8.4269 2.00000
56 -8.3222 2.00000
57 -8.1036 2.00000
58 -7.9302 2.00000
59 -7.8089 2.00000
60 -7.6070 2.00000
61 -7.5977 2.00000
62 -7.5295 2.00000
63 -7.5061 2.00000
64 -7.3885 2.00000
65 -7.2875 2.00000
66 -7.0580 2.00000
67 -6.9353 2.00000
68 -6.8820 2.00000
69 -6.8480 2.00000
70 -6.7694 2.00000
71 -6.7262 2.00000
72 -6.6739 2.00000
73 -6.5609 2.00000
74 -6.4260 2.00000
75 -6.1858 2.00000
76 -6.0862 2.00000
77 -6.0468 2.00000
78 -6.0246 2.00000
79 -5.9806 2.00000
80 -5.9181 2.00000
81 -5.8699 2.00000
82 -5.8585 2.00000
83 -5.7309 2.00000
84 -5.6724 2.00000
85 -5.6526 2.00000
86 -5.5964 2.00000
87 -5.5377 2.00000
88 -5.5084 2.00000
89 -5.4670 2.00000
90 -5.4368 2.00000
91 -5.4280 2.00000
92 -5.3949 2.00000
93 -5.3173 2.00000
94 -5.2657 2.00000
95 -5.2337 2.00000
96 -5.1767 2.00000
97 -5.0637 2.00000
98 -5.0507 2.00000
99 -5.0089 2.00000
100 -4.9994 2.00000
101 -4.9557 2.00000
102 -4.9443 2.00000
103 -4.9239 2.00000
104 -4.8269 2.00000
105 -4.7665 2.00000
106 -4.7319 2.00000
107 -4.7269 2.00000
108 -4.6892 2.00000
109 -4.6077 2.00000
110 -4.5782 2.00000
111 -4.5635 2.00000
112 -4.5166 2.00000
113 -4.4835 2.00000
114 -4.3907 2.00000
115 -4.3644 2.00000
116 -4.3263 2.00000
117 -4.3097 2.00000
118 -4.2557 2.00000
119 -4.2363 2.00000
120 -4.1244 2.00000
121 -4.1108 2.00000
122 -4.0338 2.00000
123 -3.9946 2.00000
124 -3.9613 2.00000
125 -3.9012 2.00000
126 -3.8879 2.00000
127 -3.8706 2.00000
128 -3.7448 2.00000
129 -3.7020 2.00000
130 -3.5143 2.00000
131 -3.4934 2.00000
132 -3.4242 2.00000
133 -3.3949 2.00000
134 -3.3302 2.00000
135 -3.3174 2.00000
136 -3.1998 2.00000
137 -3.1614 2.00000
138 -3.1430 2.00000
139 -3.1340 2.00000
140 -3.0854 2.00000
141 -2.9568 2.00000
142 -2.9308 2.00000
143 -2.7523 2.00000
144 -2.6829 2.00000
145 -2.3994 2.00000
146 -2.3956 2.00000
147 -2.3004 2.00000
148 -2.2828 2.00000
149 -2.2458 2.00000
150 -2.2257 2.00000
151 -2.2112 2.00000
152 -2.1363 2.00000
153 -2.1048 2.00000
154 -2.0751 2.00000
155 -1.9862 2.00000
156 -1.9756 2.00000
157 -1.9156 2.00000
158 -1.8971 2.00000
159 -1.8790 2.00000
160 -1.7654 2.00000
161 -1.7475 2.00000
162 -1.5159 2.00085
163 -1.0983 1.86246
164 -0.9565 0.85920
165 0.3097 -0.00000
166 0.3159 -0.00000
167 0.7755 -0.00000
168 0.7798 -0.00000
169 1.4716 -0.00000
170 1.4964 -0.00000
171 1.5519 -0.00000
172 1.5572 -0.00000
173 1.5701 -0.00000
174 1.5861 -0.00000
175 1.7223 -0.00000
176 1.7292 -0.00000
177 1.9160 -0.00000
178 1.9299 -0.00000
179 2.1319 -0.00000
180 2.1365 -0.00000
181 2.1909 -0.00000
182 2.2031 -0.00000
183 2.2954 -0.00000
184 2.3020 -0.00000
185 2.3146 -0.00000
186 2.3266 -0.00000
187 2.3443 -0.00000
188 2.3508 -0.00000
189 2.5338 -0.00000
190 2.5413 -0.00000
191 2.5674 -0.00000
192 2.5755 -0.00000
193 2.7429 -0.00000
194 2.7659 -0.00000
195 3.2595 -0.00000
196 3.2674 -0.00000
197 3.3557 -0.00000
198 3.3636 -0.00000
199 3.4252 -0.00000
200 3.4301 -0.00000
201 3.4581 -0.00000
202 3.4611 -0.00000
203 3.5568 -0.00000
204 3.5745 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1434 2.00000
2 -25.0722 2.00000
3 -24.5014 2.00000
4 -24.4909 2.00000
5 -21.7847 2.00000
6 -21.7542 2.00000
7 -21.7454 2.00000
8 -21.6379 2.00000
9 -21.2399 2.00000
10 -21.2391 2.00000
11 -21.2365 2.00000
12 -21.2343 2.00000
13 -21.0650 2.00000
14 -21.0344 2.00000
15 -20.8805 2.00000
16 -20.7817 2.00000
17 -20.7785 2.00000
18 -20.7594 2.00000
19 -20.6849 2.00000
20 -20.5797 2.00000
21 -20.5231 2.00000
22 -20.4854 2.00000
23 -15.4555 2.00000
24 -12.1769 2.00000
25 -12.1446 2.00000
26 -11.5333 2.00000
27 -11.4909 2.00000
28 -10.8892 2.00000
29 -10.8221 2.00000
30 -10.4808 2.00000
31 -10.4158 2.00000
32 -10.4027 2.00000
33 -10.3935 2.00000
34 -10.3198 2.00000
35 -10.2305 2.00000
36 -10.2256 2.00000
37 -10.2041 2.00000
38 -10.1865 2.00000
39 -10.1554 2.00000
40 -10.1249 2.00000
41 -10.1035 2.00000
42 -9.7843 2.00000
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44 -9.7132 2.00000
45 -9.7044 2.00000
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48 -9.3481 2.00000
49 -9.2394 2.00000
50 -8.8812 2.00000
51 -8.8502 2.00000
52 -8.8341 2.00000
53 -8.7930 2.00000
54 -8.3681 2.00000
55 -8.3310 2.00000
56 -8.3258 2.00000
57 -8.2984 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28733.75025-34240.76951 28195.96910 87.95578 -39.84754 -66.77041
Hartree 33127.94217-27921.87255 32155.66137 61.75067 -38.73794 -53.62500
E(xc) -1327.56945 -1329.04589 -1327.12814 -0.00013 0.15833 -0.15813
Local -66114.42546 57901.33870-64587.81949 -155.78141 73.91130 112.46455
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augment -23.26903 -21.84323 -23.35026 -0.05626 0.96231 1.57856
Kinetic 4560.43823 4536.91531 4513.22694 3.75436 7.26194 1.72603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8317771 -20.4962579 -19.5517180 -1.1524851 1.0646465 -1.2477429
in kB -3.6806410 -15.6131719 -14.8936619 -0.8779138 0.8110022 -0.9504771
external PRESSURE = -11.3958249 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.646E+01 0.109E-04 -.212E-02 -.496E-03
-.337E+01 -.429E+03 0.111E+02 0.264E+02 0.450E+03 -.174E+02 -.230E+02 -.206E+02 0.635E+01 0.464E-03 0.540E-02 -.517E-03
-.237E+02 -.352E+03 -.818E+02 0.580E+02 0.358E+03 0.747E+02 -.343E+02 -.611E+01 0.710E+01 0.209E-02 0.736E-02 -.306E-02
0.263E+02 0.624E+03 0.504E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.637E+01 0.123E-04 -.238E-02 0.977E-04
0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.639E+03 0.562E+02 0.237E+02 0.206E+02 -.589E+01 0.347E-04 -.149E-02 0.466E-03
0.388E+02 -.308E+03 0.454E+02 -.654E+02 0.307E+03 -.231E+02 0.266E+02 0.224E+00 -.223E+02 -.150E-02 0.802E-02 0.205E-02
-.479E+02 -.440E+03 -.211E+02 0.701E+02 0.461E+03 0.269E+02 -.223E+02 -.213E+02 -.583E+01 -.198E-03 0.615E-02 0.960E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.616E+01 0.404E-05 -.124E-02 -.852E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.644E+01 -.886E-05 -.212E-02 -.484E-03
-.450E+02 -.448E+03 0.707E+01 0.674E+02 0.469E+03 -.132E+02 -.224E+02 -.207E+02 0.614E+01 -.243E-03 0.508E-02 -.287E-03
-.112E+01 -.203E+03 -.149E+02 -.816E-01 0.200E+03 -.233E+01 0.117E+01 0.366E+01 0.172E+02 -.275E-02 0.108E-01 -.429E-02
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 -.921E-05 -.236E-02 0.964E-04
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.989E-05 -.153E-02 0.463E-03
0.400E+02 -.855E+02 0.313E+02 -.451E+02 0.864E+02 -.358E+02 0.509E+01 -.917E+00 0.448E+01 0.445E-04 0.806E-03 0.107E-03
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.841E+00 -.466E+01 0.156E-04 -.215E-03 0.324E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.882E+00 0.470E+01 0.224E-04 -.372E-03 -.682E-04
0.421E+02 -.862E+02 -.286E+02 -.472E+02 0.874E+02 0.330E+02 0.515E+01 -.115E+01 -.445E+01 0.100E-03 0.822E-03 0.433E-05
0.496E+02 -.115E+03 -.675E+01 -.557E+02 0.120E+03 0.502E+01 0.610E+01 -.527E+01 0.174E+01 0.181E-03 0.106E-02 -.446E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.877E+00 -.470E+01 0.271E-04 -.383E-03 -.399E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.464E+01 0.332E-04 -.233E-03 0.347E-04
-.335E+02 -.119E+03 0.251E+02 0.388E+02 0.125E+03 -.255E+02 -.531E+01 -.604E+01 0.384E+00 -.146E-03 0.123E-02 0.300E-03
0.377E+02 -.826E+02 0.297E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.969E+00 0.438E+01 0.324E-04 0.902E-03 0.107E-03
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.854E+00 -.467E+01 0.197E-04 -.223E-03 0.340E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.169E-04 -.372E-03 -.676E-04
0.346E+02 -.858E+02 -.328E+02 -.397E+02 0.868E+02 0.372E+02 0.504E+01 -.104E+01 -.442E+01 -.469E-05 0.832E-03 -.178E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 0.280E-04 -.388E-03 -.345E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 0.153E-04 -.233E-03 0.415E-04
0.551E+01 -.578E+02 -.176E+01 -.464E+01 0.532E+02 0.329E+00 -.104E+01 0.577E+01 0.164E+01 0.151E-02 -.348E-02 -.197E-02
0.187E+02 -.485E+03 -.290E+02 -.214E+02 0.496E+03 0.315E+02 0.294E+01 -.114E+02 -.272E+01 0.488E-02 0.331E-02 -.559E-02
-.212E+03 -.754E+03 -.725E+02 0.255E+03 0.768E+03 0.655E+02 -.426E+02 -.143E+02 0.698E+01 -.642E-02 0.560E-02 -.596E-02
-.303E+01 -.757E+03 0.346E+03 0.973E+01 0.776E+03 -.391E+03 -.667E+01 -.189E+02 0.450E+02 0.444E-02 0.620E-02 0.959E-02
0.488E+02 -.781E+03 -.331E+03 -.596E+02 0.798E+03 0.375E+03 0.108E+02 -.169E+02 -.438E+02 -.150E-02 0.275E-02 -.893E-02
0.193E+03 -.743E+03 0.388E+02 -.232E+03 0.755E+03 -.303E+02 0.394E+02 -.117E+02 -.853E+01 0.568E-02 0.552E-02 0.254E-02
0.874E+02 -.849E+03 -.123E+03 -.936E+02 0.891E+03 0.133E+03 0.595E+01 -.427E+02 -.934E+01 0.434E-02 -.903E-02 -.613E-02
-.160E+03 -.817E+03 0.214E+03 0.163E+03 0.822E+03 -.217E+03 -.267E+01 -.605E+01 0.308E+01 -.246E-02 -.942E-02 0.499E-02
-----------------------------------------------------------------------------------------------
-.748E+02 0.513E+02 0.223E+02 0.853E-13 -.114E-12 0.568E-13 0.748E+02 -.514E+02 -.223E+02 0.121E-01 0.700E-01 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50087 7.77697 0.68284 0.002900 0.005656 -0.002158
6.50464 9.75405 4.81974 -0.010511 0.015297 0.002170
0.75334 7.77532 2.09186 0.002513 -0.000480 0.006658
0.75544 9.70392 3.44518 -0.003571 0.015007 0.006889
6.55780 13.70605 4.73317 0.013839 0.001288 0.003826
0.79577 13.61286 3.33222 -0.052978 -0.031448 -0.044275
6.51129 11.61695 0.69924 -0.007535 -0.000280 0.015258
6.47547 5.80700 4.79224 0.003757 -0.000135 0.000970
0.76335 11.61075 2.09322 -0.022267 -0.005454 -0.033512
0.72707 5.78808 3.40183 0.002999 -0.000639 0.002331
2.58098 16.67361 5.66745 0.023972 -0.027357 -0.001681
6.50401 7.79200 6.11765 0.002854 -0.002155 0.000537
6.50659 9.71435 10.17612 0.008110 0.034886 -0.002896
0.75710 7.80440 7.51883 0.004255 0.007716 0.006050
0.76223 9.78645 8.80308 -0.003239 -0.014424 -0.001731
6.51175 13.61756 10.27964 0.032321 -0.014002 0.041135
0.77552 13.71880 8.92244 -0.029430 0.016260 0.037692
6.51420 11.75189 6.09738 -0.004101 0.002700 -0.011951
6.47517 5.78638 10.21669 0.004052 -0.003614 -0.004573
0.76018 11.78595 7.51514 -0.004441 -0.034812 -0.022168
0.72860 5.80815 8.83085 0.003551 0.009863 -0.008393
2.66919 7.77662 0.68297 -0.002347 -0.007484 -0.004444
2.67210 9.75969 4.81865 0.006129 -0.013303 -0.005857
4.58488 7.77567 2.09089 -0.001997 0.011892 0.012339
4.58959 9.70411 3.44524 0.001130 0.029525 0.001166
2.71477 13.67301 4.70268 -0.019508 0.123841 0.072185
4.64182 13.63362 3.34212 0.050896 -0.020595 -0.008299
2.68356 11.60500 0.71784 0.016120 -0.017967 0.031827
2.64377 5.80241 4.79040 0.002471 0.010476 0.003732
4.60323 11.62049 2.10350 0.032268 -0.002423 -0.026766
4.55995 5.79026 3.40210 0.000140 -0.004462 0.001509
2.67078 7.79159 6.11426 0.000634 0.002600 -0.006519
2.67726 9.71545 10.18079 -0.009063 0.001799 -0.008027
4.58642 7.79830 7.51625 -0.001929 -0.001338 -0.002567
4.59034 9.77313 8.80260 0.002711 -0.001111 -0.005540
2.67409 13.59286 10.31055 0.016831 -0.005445 0.029955
4.57169 13.67612 8.92302 0.054570 0.045548 -0.012267
2.67500 11.75610 6.09925 0.000980 -0.093453 0.026194
2.64401 5.78556 10.21738 -0.002117 -0.002782 -0.001239
4.59385 11.76273 7.50473 0.004775 -0.034777 -0.000158
4.55950 5.80536 8.82996 -0.000193 0.004854 -0.004816
4.61964 16.71711 8.02104 -0.031360 0.084968 -0.244299
2.71423 15.02207 5.64113 -0.018245 0.176773 -0.115091
0.85389 14.93187 2.29363 0.000124 0.008793 0.005376
2.55930 4.50527 5.86518 0.001603 0.008774 -0.000938
0.64113 4.48017 2.34018 0.000970 0.000358 -0.000098
2.77750 14.90794 0.50847 0.016816 0.024265 0.013606
0.97781 15.16614 8.15667 -0.037526 -0.057232 0.022686
2.55784 4.48112 0.44556 0.001513 -0.002802 0.000052
0.64360 4.52197 7.74311 0.002388 0.002147 0.002267
6.54387 15.03955 5.70392 -0.022296 -0.037907 0.025286
4.70776 14.93692 2.28833 -0.002440 0.007852 0.020409
6.38953 4.51115 5.86816 0.002561 -0.002335 -0.001185
4.47498 4.48338 2.33951 0.001009 -0.006161 0.000487
6.60280 14.93045 0.48633 0.002748 0.034528 -0.010364
4.56124 15.06921 8.05717 -0.035515 0.100579 -0.000068
6.39027 4.48207 0.44486 -0.000587 -0.003160 -0.000034
4.47437 4.51689 7.74536 0.002769 -0.000996 0.000548
0.08955 15.03078 1.63975 -0.006523 -0.000071 0.006276
7.15048 4.42437 6.51932 0.001218 -0.003086 -0.001075
1.40005 4.38840 1.68913 0.001532 -0.003323 0.000339
2.01089 15.03903 1.15119 -0.018823 0.005006 0.011213
0.23366 15.76689 7.96051 -0.080588 0.066420 0.005269
7.14886 4.39092 1.09657 0.001358 -0.004042 -0.000597
1.40562 4.43013 7.09380 0.000094 -0.001676 0.002680
7.20896 15.75770 5.63331 -0.017582 0.049431 -0.048396
3.93213 15.04271 1.64859 -0.004654 0.009579 0.000229
3.31948 4.41677 6.51674 0.001159 0.001699 -0.002561
5.23337 4.39200 1.68779 0.002289 -0.004614 -0.000446
5.83795 15.04847 1.13879 0.004136 -0.010354 -0.014117
3.31670 4.39038 1.09681 0.002246 -0.003817 0.000276
5.23582 4.42792 7.09495 0.002326 -0.002813 0.000657
3.34523 18.88756 7.09104 -0.170367 1.146489 0.204412
3.57755 17.34892 6.84478 0.250129 0.011162 -0.252043
6.16444 17.08679 7.80893 0.090716 -0.014298 -0.003167
2.76749 17.20008 4.18086 0.039274 -0.105743 -0.063078
4.26933 17.22691 9.49427 -0.034475 -0.028582 -0.109310
1.00106 16.93100 5.95870 0.171475 0.001396 -0.028331
3.18184 19.84344 7.34356 -0.228325 -0.453858 0.271317
4.55269 18.88252 5.53477 -0.010698 -0.992621 0.219232
-----------------------------------------------------------------------------------
total drift: 0.008280 0.022665 0.028544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2549959309 eV
energy without entropy= -444.1998125705 energy(sigma->0) = -444.23660148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.921 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.624 0.940 0.472 2.036
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.711 0.922 0.152 1.785
17 0.706 0.923 0.166 1.795
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.920 0.171 1.796
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.154 1.795
37 0.704 0.919 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 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.480 2.049
43 1.239 2.963 0.005 4.207
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.246 2.943 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 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 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.126 0.006 0.000 0.133
74 0.997 2.096 0.006 3.099
75 1.473 3.753 0.005 5.231
76 1.475 3.749 0.006 5.230
77 1.475 3.748 0.006 5.228
78 1.472 3.753 0.005 5.229
79 1.473 3.729 0.006 5.208
80 1.495 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.33 5.01 177.16
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 787.475
User time (sec): 785.576
System time (sec): 1.900
Elapsed time (sec): 787.588
Maximum memory used (kb): 1588300.
Average memory used (kb): N/A
Minor page faults: 188944
Major page faults: 0
Voluntary context switches: 9033