iterations/neb0_image08_iter33_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 15:36:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.518- 76 1.61 43 1.66 80 1.70 74 1.73 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.543 0.436- 43 1.60 27 2.37 6 2.38 38 2.40
27 0.607 0.540 0.310- 52 1.67 26 2.37 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.464 0.561- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.745- 77 1.59 75 1.60 56 1.66 74 1.69
43 0.357 0.596 0.515- 26 1.60 11 1.66
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.529- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.751 0.652- 79 1.00
74 0.441 0.688 0.651- 42 1.69 11 1.73
75 0.790 0.679 0.720- 42 1.60
76 0.274 0.679 0.385- 11 1.61
77 0.548 0.680 0.882- 42 1.59
78 0.140 0.665 0.578- 11 1.75
79 0.435 0.790 0.660- 73 1.00
80 0.558 0.676 0.471- 11 1.70
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)
0.849319630 0.307778870 0.062618770
0.849870420 0.385240240 0.444384510
0.099225650 0.307499990 0.192625800
0.099187680 0.383530820 0.317625870
0.858505020 0.542212400 0.438619410
0.104081420 0.537872820 0.306046090
0.847918670 0.458877750 0.066311990
0.845632420 0.229831490 0.442195800
0.099491980 0.458667010 0.192603270
0.095401950 0.229085130 0.313712290
0.350173780 0.661660730 0.517651350
0.849804940 0.308066800 0.564951120
0.849526490 0.384443980 0.939080440
0.099515240 0.309219020 0.694481020
0.100229510 0.387680570 0.813096060
0.851622130 0.537211670 0.950674460
0.102072100 0.542518650 0.821946200
0.850889230 0.464300270 0.560321640
0.845648580 0.229104660 0.942589980
0.100600450 0.466190090 0.691079810
0.095773080 0.230231670 0.814897480
0.349310180 0.307788800 0.062733860
0.349806260 0.385102460 0.443491910
0.599386460 0.307968710 0.192595940
0.600436030 0.383865320 0.318193850
0.354101990 0.542523850 0.435867280
0.606667810 0.540489950 0.310479920
0.353098200 0.458865880 0.068275450
0.345336870 0.229552270 0.442006440
0.602162430 0.460334020 0.197721010
0.595563180 0.229526900 0.313882110
0.348941530 0.307868060 0.564695390
0.350737550 0.384645080 0.939772480
0.599252260 0.308535430 0.693590270
0.600067450 0.386591370 0.812259540
0.352109220 0.536968820 0.952624120
0.600228610 0.540717410 0.820969380
0.351071970 0.464446400 0.560929690
0.345780540 0.229105740 0.942728470
0.601246500 0.464717040 0.691397450
0.595639420 0.229839750 0.814666780
0.593574490 0.661575230 0.745265490
0.356858970 0.595998180 0.515276710
0.112750610 0.589448780 0.209200010
0.334608350 0.178070260 0.540516860
0.084289990 0.177342020 0.215943460
0.363842000 0.589214680 0.046544470
0.115576020 0.603576620 0.780057150
0.334518420 0.177575410 0.041074830
0.084668470 0.179625290 0.713995190
0.867562960 0.591810810 0.536312570
0.615184750 0.591239260 0.211571740
0.834373070 0.178433020 0.540912330
0.584744820 0.177850150 0.215916820
0.861475960 0.589849030 0.043751550
0.597271200 0.596177350 0.744464380
0.834583910 0.177577810 0.040921200
0.584471130 0.178992740 0.714406690
0.012665270 0.594049350 0.149622920
0.933536780 0.175208960 0.601150660
0.183304650 0.173812320 0.155816130
0.263378760 0.593934500 0.106383920
0.091637490 0.625299680 0.705433240
0.933574700 0.173976140 0.101067620
0.184216390 0.175848890 0.654235180
0.949065470 0.621832630 0.528587510
0.514630480 0.594941570 0.151697820
0.433656840 0.174691780 0.600766940
0.683689630 0.174249410 0.155745460
0.762976070 0.594314940 0.105135510
0.433547700 0.174099860 0.101217410
0.683822120 0.175506380 0.654377100
0.440319060 0.750807180 0.652409530
0.441453650 0.687550120 0.650559280
0.790124630 0.679320500 0.720157870
0.274373840 0.679360330 0.385171600
0.547678120 0.679792450 0.882260810
0.139545770 0.665012430 0.578407340
0.435409370 0.790282680 0.660236620
0.557645970 0.675507660 0.471284770
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)
0.84931963 0.30777887 0.06261877
0.84987042 0.38524024 0.44438451
0.09922565 0.30749999 0.19262580
0.09918768 0.38353082 0.31762587
0.85850502 0.54221240 0.43861941
0.10408142 0.53787282 0.30604609
0.84791867 0.45887775 0.06631199
0.84563242 0.22983149 0.44219580
0.09949198 0.45866701 0.19260327
0.09540195 0.22908513 0.31371229
0.35017378 0.66166073 0.51765135
0.84980494 0.30806680 0.56495112
0.84952649 0.38444398 0.93908044
0.09951524 0.30921902 0.69448102
0.10022951 0.38768057 0.81309606
0.85162213 0.53721167 0.95067446
0.10207210 0.54251865 0.82194620
0.85088923 0.46430027 0.56032164
0.84564858 0.22910466 0.94258998
0.10060045 0.46619009 0.69107981
0.09577308 0.23023167 0.81489748
0.34931018 0.30778880 0.06273386
0.34980626 0.38510246 0.44349191
0.59938646 0.30796871 0.19259594
0.60043603 0.38386532 0.31819385
0.35410199 0.54252385 0.43586728
0.60666781 0.54048995 0.31047992
0.35309820 0.45886588 0.06827545
0.34533687 0.22955227 0.44200644
0.60216243 0.46033402 0.19772101
0.59556318 0.22952690 0.31388211
0.34894153 0.30786806 0.56469539
0.35073755 0.38464508 0.93977248
0.59925226 0.30853543 0.69359027
0.60006745 0.38659137 0.81225954
0.35210922 0.53696882 0.95262412
0.60022861 0.54071741 0.82096938
0.35107197 0.46444640 0.56092969
0.34578054 0.22910574 0.94272847
0.60124650 0.46471704 0.69139745
0.59563942 0.22983975 0.81466678
0.59357449 0.66157523 0.74526549
0.35685897 0.59599818 0.51527671
0.11275061 0.58944878 0.20920001
0.33460835 0.17807026 0.54051686
0.08428999 0.17734202 0.21594346
0.36384200 0.58921468 0.04654447
0.11557602 0.60357662 0.78005715
0.33451842 0.17757541 0.04107483
0.08466847 0.17962529 0.71399519
0.86756296 0.59181081 0.53631257
0.61518475 0.59123926 0.21157174
0.83437307 0.17843302 0.54091233
0.58474482 0.17785015 0.21591682
0.86147596 0.58984903 0.04375155
0.59727120 0.59617735 0.74446438
0.83458391 0.17757781 0.04092120
0.58447113 0.17899274 0.71440669
0.01266527 0.59404935 0.14962292
0.93353678 0.17520896 0.60115066
0.18330465 0.17381232 0.15581613
0.26337876 0.59393450 0.10638392
0.09163749 0.62529968 0.70543324
0.93357470 0.17397614 0.10106762
0.18421639 0.17584889 0.65423518
0.94906547 0.62183263 0.52858751
0.51463048 0.59494157 0.15169782
0.43365684 0.17469178 0.60076694
0.68368963 0.17424941 0.15574546
0.76297607 0.59431494 0.10513551
0.43354770 0.17409986 0.10121741
0.68382212 0.17550638 0.65437710
0.44031906 0.75080718 0.65240953
0.44145365 0.68755012 0.65055928
0.79012463 0.67932050 0.72015787
0.27437384 0.67936033 0.38517160
0.54767812 0.67979245 0.88226081
0.13954577 0.66501243 0.57840734
0.43540937 0.79028268 0.66023662
0.55764597 0.67550766 0.47128477
position of ions in cartesian coordinates (Angst):
6.50842126 7.79486922 0.67861589
6.51264202 9.75667137 4.81591047
0.76037608 7.78780625 2.08753588
0.76008511 9.71337825 3.44219414
6.57880982 13.73217968 4.75343259
0.79758633 13.62227461 3.31670105
6.49768556 11.62162967 0.71864028
6.48016580 5.82075828 4.79219086
0.76241699 11.61629243 2.08729171
0.73107468 5.80185582 3.39978165
2.68341669 16.75735198 5.60992227
6.51214024 7.80216139 6.12252217
6.51000645 9.73650513 10.17705889
0.76259524 7.83134274 7.52627138
0.76806876 9.81847565 8.81173341
6.52606554 13.60553020 10.30270630
0.78218871 13.73993583 8.90764468
6.52044926 11.75896150 6.07235130
6.48028963 5.80235044 10.21509269
0.77091131 11.80682346 7.48941158
0.73391869 5.83089332 8.83125586
2.67679884 7.79512071 0.67986315
2.68060035 9.75318192 4.80623714
4.59315838 7.79967714 2.08721228
4.60120134 9.72184987 3.44834948
2.71351896 13.74006753 4.72360704
4.64895609 13.68855657 3.36475162
2.70582682 11.62132905 0.73991880
2.64635097 5.81368670 4.79013871
4.61443092 11.65851146 2.14275399
4.56386020 5.81304417 3.40162204
2.67397384 7.79712806 6.11975076
2.68773692 9.74159823 10.18455871
4.59212999 7.81403001 7.51661809
4.59837688 9.79089035 8.80266782
2.69824816 13.59937973 10.32383527
4.59961186 13.69431727 8.89705862
2.69029961 11.76266242 6.07894089
2.64975086 5.80237779 10.21659354
4.60741205 11.76951670 7.49285393
4.56444444 5.82096748 8.82875571
4.54862067 16.75518659 8.07663588
2.73464597 15.09436911 5.58418768
0.86401920 14.92849769 2.26715490
2.56413725 4.50984302 5.85772175
0.64592262 4.49139947 2.34023542
2.78815763 14.92256883 0.50441452
0.88567060 15.28630219 8.45368215
2.56344810 4.49731035 0.44513861
0.64882295 4.54922602 7.73775151
6.64822172 14.98831894 5.81215876
4.71422226 14.97384375 2.29285796
6.39388427 4.51903035 5.86200756
4.48095803 4.50426847 2.33994672
6.60157643 14.93863450 0.47414692
4.57694893 15.09890680 8.06795405
6.39549996 4.49737113 0.44347368
4.47886072 4.53320593 7.74221105
0.09705523 15.04501265 1.62150249
7.15378570 4.43737716 6.51482600
1.40468186 4.40200558 1.68861991
2.01829778 15.04210393 1.15291020
0.70222725 15.83646476 7.64496343
7.15407628 4.40615452 1.09529608
1.41166862 4.45358416 7.09011675
7.27278360 15.74865755 5.72844028
3.94366483 15.06760919 1.64398872
3.32315573 4.42427896 6.51066753
5.23918200 4.41307541 1.68785404
5.84676192 15.05173903 1.13938086
3.32231938 4.40928787 1.09691939
5.24019729 4.44490968 7.09165477
3.37420899 19.01509280 7.07033170
3.38290347 17.41303185 7.05028006
6.05480405 17.20460685 7.80453808
2.10255417 17.20561559 4.17420477
4.19691220 17.21655955 9.56128979
1.06935319 16.84223780 6.26835073
3.33658554 20.01485721 7.15515591
4.27329683 17.10804210 5.10743559
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 4219 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2104350E+04 (-0.1160487E+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 = 23871.54307221
-Hartree energ DENC = -38044.37361116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28453411
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00430399
eigenvalues EBANDS = -533.19527398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.35037807 eV
energy without entropy = 2104.34607408 energy(sigma->0) = 2104.34894341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245624E+04 (-0.2155742E+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 = 23871.54307221
-Hartree energ DENC = -38044.37361116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28453411
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01240304
eigenvalues EBANDS = -2778.82737413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27362304 eV
energy without entropy = -141.28602608 energy(sigma->0) = -141.27775738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3253288E+03 (-0.3221042E+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 = 23871.54307221
-Hartree energ DENC = -38044.37361116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28453411
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02047668
eigenvalues EBANDS = -3104.12326923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.60239786 eV
energy without entropy = -466.58192118 energy(sigma->0) = -466.59557230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227491E+02 (-0.1222563E+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 = 23871.54307221
-Hartree energ DENC = -38044.37361116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28453411
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02317453
eigenvalues EBANDS = -3116.39547814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.87730462 eV
energy without entropy = -478.85413009 energy(sigma->0) = -478.86957978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4608266E+00 (-0.4606045E+00)
number of electron 325.9999885 magnetization
augmentation part 12.2239161 magnetization
Broyden mixing:
rms(total) = 0.42909E+01 rms(broyden)= 0.42876E+01
rms(prec ) = 0.44774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38044.37361116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28453411
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02325694
eigenvalues EBANDS = -3116.85622238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.33813127 eV
energy without entropy = -479.31487433 energy(sigma->0) = -479.33037895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3174132E+02 (-0.1441928E+02)
number of electron 325.9999886 magnetization
augmentation part 9.4362898 magnetization
Broyden mixing:
rms(total) = 0.27124E+01 rms(broyden)= 0.27104E+01
rms(prec ) = 0.27696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38450.70322553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63004245
PAW double counting = 19939.78862310 -19270.86786056
entropy T*S EENTRO = 0.01035528
eigenvalues EBANDS = -2698.87969231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59681115 eV
energy without entropy = -447.60716643 energy(sigma->0) = -447.60026291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4416171E+00 (-0.4442637E+01)
number of electron 325.9999898 magnetization
augmentation part 9.1312295 magnetization
Broyden mixing:
rms(total) = 0.13548E+01 rms(broyden)= 0.13528E+01
rms(prec ) = 0.14232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
1.2108 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38501.36689562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60979562
PAW double counting = 26974.88939242 -26305.96022096
entropy T*S EENTRO = -0.01333803
eigenvalues EBANDS = -2652.62210808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.03842824 eV
energy without entropy = -448.02509021 energy(sigma->0) = -448.03398223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1066693E+01 (-0.7903944E+00)
number of electron 325.9999887 magnetization
augmentation part 9.0103478 magnetization
Broyden mixing:
rms(total) = 0.99071E+00 rms(broyden)= 0.98794E+00
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
1.2856 1.2856 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38510.43575565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29260240
PAW double counting = 31001.95820370 -30332.69307212
entropy T*S EENTRO = 0.00414885
eigenvalues EBANDS = -2645.52280923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97173564 eV
energy without entropy = -446.97588449 energy(sigma->0) = -446.97311859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8388169E+00 (-0.1030327E+01)
number of electron 325.9999899 magnetization
augmentation part 9.4317690 magnetization
Broyden mixing:
rms(total) = 0.55619E+00 rms(broyden)= 0.55151E+00
rms(prec ) = 0.64276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.2274 0.9662 0.9662 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38524.99615130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54716939
PAW double counting = 33040.92708456 -32371.44973647
entropy T*S EENTRO = -0.00746888
eigenvalues EBANDS = -2631.57876244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13291872 eV
energy without entropy = -446.12544984 energy(sigma->0) = -446.13042910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.5953112E-01 (-0.8882975E-01)
number of electron 325.9999885 magnetization
augmentation part 9.0802645 magnetization
Broyden mixing:
rms(total) = 0.64356E+00 rms(broyden)= 0.63886E+00
rms(prec ) = 0.72650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.2769 1.0470 1.0470 0.6653 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38555.25164114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61860433
PAW double counting = 35157.09244119 -34487.86721663
entropy T*S EENTRO = 0.02151931
eigenvalues EBANDS = -2604.23110332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19244985 eV
energy without entropy = -446.21396916 energy(sigma->0) = -446.19962295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5657572E+00 (-0.2122122E+00)
number of electron 325.9999893 magnetization
augmentation part 9.2044484 magnetization
Broyden mixing:
rms(total) = 0.10374E+00 rms(broyden)= 0.98345E-01
rms(prec ) = 0.10811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.2939 1.3257 0.9031 0.9031 0.6738 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.98621474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86995358
PAW double counting = 35168.29001234 -34498.96936498
entropy T*S EENTRO = -0.07287476
eigenvalues EBANDS = -2599.18315046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62669261 eV
energy without entropy = -445.55381784 energy(sigma->0) = -445.60240102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2865017E-01 (-0.1824851E-01)
number of electron 325.9999892 magnetization
augmentation part 9.2158153 magnetization
Broyden mixing:
rms(total) = 0.83995E-01 rms(broyden)= 0.83805E-01
rms(prec ) = 0.87995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.2593 1.4641 0.8280 0.8280 0.6872 0.6872 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38558.53785259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93612420
PAW double counting = 35072.12692269 -34402.72352973
entropy T*S EENTRO = -0.07510496
eigenvalues EBANDS = -2600.80684881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65534278 eV
energy without entropy = -445.58023783 energy(sigma->0) = -445.63030780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5034552E-02 (-0.4405999E-02)
number of electron 325.9999893 magnetization
augmentation part 9.2376807 magnetization
Broyden mixing:
rms(total) = 0.76535E-01 rms(broyden)= 0.76286E-01
rms(prec ) = 0.84332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.2461 2.2461 0.9478 0.9478 0.7840 0.7840 0.6444 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.15099885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96812040
PAW double counting = 34988.67357865 -34319.25338341
entropy T*S EENTRO = -0.07771350
eigenvalues EBANDS = -2600.24492704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66037733 eV
energy without entropy = -445.58266384 energy(sigma->0) = -445.63447284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6293965E-02 (-0.6102578E-02)
number of electron 325.9999891 magnetization
augmentation part 9.1953386 magnetization
Broyden mixing:
rms(total) = 0.10366E+00 rms(broyden)= 0.10303E+00
rms(prec ) = 0.11743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.7962 2.5236 1.0233 0.9708 0.9708 0.7360 0.7360 0.3423 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.17797011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05438965
PAW double counting = 34879.23158605 -34209.79390744
entropy T*S EENTRO = -0.06473196
eigenvalues EBANDS = -2600.34098391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66667130 eV
energy without entropy = -445.60193934 energy(sigma->0) = -445.64509398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6529770E-03 (-0.6478715E-02)
number of electron 325.9999893 magnetization
augmentation part 9.2563239 magnetization
Broyden mixing:
rms(total) = 0.80898E-01 rms(broyden)= 0.79840E-01
rms(prec ) = 0.93197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
2.7126 2.3895 1.1414 0.9131 0.9131 0.8957 0.6817 0.6817 0.3418 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.31308618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08087165
PAW double counting = 34763.34883879 -34093.86127919
entropy T*S EENTRO = -0.07866009
eigenvalues EBANDS = -2600.26895567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66732428 eV
energy without entropy = -445.58866419 energy(sigma->0) = -445.64110425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1607365E-02 (-0.1953268E-02)
number of electron 325.9999892 magnetization
augmentation part 9.2194792 magnetization
Broyden mixing:
rms(total) = 0.45452E-01 rms(broyden)= 0.44727E-01
rms(prec ) = 0.51409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.7687 2.3223 1.4940 0.9200 0.9200 0.7800 0.7800 0.8206 0.5826 0.3396
0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.66146003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12995723
PAW double counting = 34794.66601104 -34125.19470016
entropy T*S EENTRO = -0.07118242
eigenvalues EBANDS = -2599.95928897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66571691 eV
energy without entropy = -445.59453449 energy(sigma->0) = -445.64198944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8798261E-03 (-0.4013028E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2298694 magnetization
Broyden mixing:
rms(total) = 0.66476E-02 rms(broyden)= 0.63801E-02
rms(prec ) = 0.93238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.8499 2.1705 2.1705 1.1012 0.9541 0.9541 0.7865 0.7865 0.6386 0.6386
0.3408 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.95312780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14775833
PAW double counting = 34801.09710250 -34131.62721409
entropy T*S EENTRO = -0.07507679
eigenvalues EBANDS = -2599.68098531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66659674 eV
energy without entropy = -445.59151995 energy(sigma->0) = -445.64157114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2991498E-02 (-0.1238124E-03)
number of electron 325.9999893 magnetization
augmentation part 9.2308860 magnetization
Broyden mixing:
rms(total) = 0.52151E-02 rms(broyden)= 0.51820E-02
rms(prec ) = 0.70708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.7237 2.7237 2.5529 0.9255 0.9255 1.0267 1.0267 0.7456 0.7456 0.7956
0.6292 0.3407 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.87609212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16179737
PAW double counting = 34803.60397920 -34134.13248961
entropy T*S EENTRO = -0.07531102
eigenvalues EBANDS = -2599.77641847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66958823 eV
energy without entropy = -445.59427721 energy(sigma->0) = -445.64448456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2189713E-02 (-0.5388809E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2353788 magnetization
Broyden mixing:
rms(total) = 0.18857E-01 rms(broyden)= 0.18799E-01
rms(prec ) = 0.21794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
3.3265 2.5245 2.5245 1.2547 1.0293 1.0293 0.9766 0.9766 0.7548 0.7548
0.6787 0.6787 0.3407 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.77413869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16288135
PAW double counting = 34812.06319986 -34142.59594706
entropy T*S EENTRO = -0.07632352
eigenvalues EBANDS = -2599.87639630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67177795 eV
energy without entropy = -445.59545443 energy(sigma->0) = -445.64633677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1592928E-02 (-0.8283005E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2281228 magnetization
Broyden mixing:
rms(total) = 0.96357E-02 rms(broyden)= 0.94112E-02
rms(prec ) = 0.10865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
3.6794 2.4251 2.1180 1.7532 0.9527 0.9527 1.0035 1.0035 0.9386 0.7571
0.7571 0.6556 0.6556 0.3407 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.46168142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16116275
PAW double counting = 34798.61574325 -34129.14736768
entropy T*S EENTRO = -0.07434790
eigenvalues EBANDS = -2600.19182629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67337088 eV
energy without entropy = -445.59902297 energy(sigma->0) = -445.64858824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4335748E-03 (-0.2664175E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2309533 magnetization
Broyden mixing:
rms(total) = 0.34797E-02 rms(broyden)= 0.34688E-02
rms(prec ) = 0.38481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
4.1136 2.4554 2.0504 2.0504 1.1673 1.1673 1.0125 1.0125 0.7873 0.7873
0.7705 0.7705 0.7318 0.6449 0.3407 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.35834998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15633871
PAW double counting = 34794.83075927 -34125.36081440
entropy T*S EENTRO = -0.07499105
eigenvalues EBANDS = -2600.29169340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67380445 eV
energy without entropy = -445.59881340 energy(sigma->0) = -445.64880743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5982878E-03 (-0.2172046E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2306668 magnetization
Broyden mixing:
rms(total) = 0.44200E-02 rms(broyden)= 0.44157E-02
rms(prec ) = 0.50198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
5.7525 2.8447 2.2575 2.2575 1.0324 1.0324 1.1497 1.1497 0.9469 0.9469
0.7661 0.7661 0.7163 0.7163 0.6325 0.3407 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.26113582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15700751
PAW double counting = 34798.68011035 -34129.20827932
entropy T*S EENTRO = -0.07475509
eigenvalues EBANDS = -2600.39229678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67440274 eV
energy without entropy = -445.59964765 energy(sigma->0) = -445.64948437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5166283E-03 (-0.1303978E-04)
number of electron 325.9999893 magnetization
augmentation part 9.2335600 magnetization
Broyden mixing:
rms(total) = 0.77330E-02 rms(broyden)= 0.76754E-02
rms(prec ) = 0.88384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
6.3761 2.9319 2.3472 1.7960 1.6679 1.0156 1.0156 0.9454 0.9454 1.0073
0.7745 0.7745 0.3407 0.8937 0.7340 0.7340 0.6327 0.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.20733853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15650857
PAW double counting = 34803.65583401 -34134.18563802
entropy T*S EENTRO = -0.07560357
eigenvalues EBANDS = -2600.44362824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67491937 eV
energy without entropy = -445.59931580 energy(sigma->0) = -445.64971818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.7358864E-04 (-0.4520944E-05)
number of electron 325.9999893 magnetization
augmentation part 9.2312094 magnetization
Broyden mixing:
rms(total) = 0.10938E-02 rms(broyden)= 0.10075E-02
rms(prec ) = 0.10992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
6.8280 3.0451 2.2544 2.2544 1.4927 0.9719 0.9719 0.9618 0.9618 0.9453
0.9453 0.7701 0.7701 0.9323 0.3407 0.7357 0.7357 0.6311 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.19115041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15840140
PAW double counting = 34804.88246138 -34135.41319396
entropy T*S EENTRO = -0.07507831
eigenvalues EBANDS = -2600.46137945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67499295 eV
energy without entropy = -445.59991464 energy(sigma->0) = -445.64996685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.8171917E-04 (-0.7708443E-06)
number of electron 325.9999893 magnetization
augmentation part 9.2313817 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13939E-02
rms(prec ) = 0.15815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
7.0873 3.2121 2.3114 2.3114 1.5950 0.9963 0.9963 1.0458 1.0458 1.0901
1.0901 0.3407 0.7718 0.7718 0.4411 0.7936 0.7936 0.7293 0.7293 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.14822642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15665607
PAW double counting = 34804.34623902 -34134.87676993
entropy T*S EENTRO = -0.07513287
eigenvalues EBANDS = -2600.50278694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67507467 eV
energy without entropy = -445.59994181 energy(sigma->0) = -445.65003038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4932205E-04 (-0.5068474E-06)
number of electron 325.9999893 magnetization
augmentation part 9.2310772 magnetization
Broyden mixing:
rms(total) = 0.23668E-03 rms(broyden)= 0.20395E-03
rms(prec ) = 0.25207E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
7.3317 3.0139 2.5644 2.5644 1.7242 0.9872 0.9872 1.0549 1.0549 1.1370
1.1370 0.7729 0.7729 0.8877 0.8877 0.3407 0.8746 0.7218 0.7218 0.6308
0.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.11351661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15581304
PAW double counting = 34803.76152840 -34134.29199718
entropy T*S EENTRO = -0.07503581
eigenvalues EBANDS = -2600.53686225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67512400 eV
energy without entropy = -445.60008818 energy(sigma->0) = -445.65011206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3029005E-04 (-0.2263806E-06)
number of electron 325.9999892 magnetization
augmentation part 9.2309450 magnetization
Broyden mixing:
rms(total) = 0.57736E-03 rms(broyden)= 0.57436E-03
rms(prec ) = 0.64992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
7.6110 3.4725 2.8402 2.4541 1.6694 1.6694 0.9842 0.9842 1.0977 1.0977
0.3407 0.9679 0.9679 0.7729 0.7729 0.9085 0.9085 0.4411 0.7271 0.7271
0.6298 0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.09358722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15570065
PAW double counting = 34802.68913022 -34133.21954895
entropy T*S EENTRO = -0.07500392
eigenvalues EBANDS = -2600.55679148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67515429 eV
energy without entropy = -445.60015037 energy(sigma->0) = -445.65015298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2031139E-04 (-0.1274214E-06)
number of electron 325.9999892 magnetization
augmentation part 9.2309964 magnetization
Broyden mixing:
rms(total) = 0.53970E-03 rms(broyden)= 0.53965E-03
rms(prec ) = 0.60756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
7.6825 3.5477 2.8341 2.4540 1.9783 1.5818 1.1940 1.1940 1.0006 1.0006
0.9576 0.9576 0.9962 0.3407 0.7724 0.7724 0.8298 0.8298 0.4411 0.7193
0.7193 0.6308 0.7386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.07675938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15544883
PAW double counting = 34802.65663573 -34133.18700275
entropy T*S EENTRO = -0.07500944
eigenvalues EBANDS = -2600.57343399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67517460 eV
energy without entropy = -445.60016516 energy(sigma->0) = -445.65017145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6417056E-05 (-0.5241495E-07)
number of electron 325.9999892 magnetization
augmentation part 9.2309964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23871.54307221
-Hartree energ DENC = -38559.07221386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15558914
PAW double counting = 34802.78349228 -34133.31386953
entropy T*S EENTRO = -0.07505339
eigenvalues EBANDS = -2600.57807206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67518101 eV
energy without entropy = -445.60012762 energy(sigma->0) = -445.65016322
--------------------------------------------------------------------------------------------------------
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 -89.8827 2 -89.8992 3 -89.8777 4 -89.8727 5 -90.0327
6 -90.0400 7 -89.7543 8 -90.2302 9 -89.7637 10 -90.2223
11 -89.9520 12 -89.8548 13 -89.8898 14 -89.8799 15 -89.9715
16 -90.1054 17 -90.1132 18 -89.8734 19 -90.2153 20 -89.9291
21 -90.2308 22 -89.8826 23 -89.9244 24 -89.8836 25 -89.8687
26 -90.0210 27 -90.0573 28 -89.7469 29 -90.2361 30 -89.7733
31 -90.2248 32 -89.8638 33 -89.8960 34 -89.8634 35 -89.9342
36 -90.0861 37 -90.2099 38 -89.8979 39 -90.2162 40 -89.9161
41 -90.2260 42 -90.1837 43 -76.2851 44 -76.7878 45 -77.0080
46 -77.0045 47 -76.7463 48 -76.3719 49 -77.0062 50 -77.0138
51 -76.4229 52 -76.7839 53 -76.9983 54 -77.0039 55 -76.8039
56 -76.5616 57 -77.0064 58 -77.0007 59 -39.9970 60 -40.3117
61 -40.3395 62 -39.8852 63 -39.7455 64 -40.3367 65 -40.3176
66 -40.0319 67 -39.9395 68 -40.3224 69 -40.3367 70 -39.9573
71 -40.3392 72 -40.3080 73 -37.2712 74 -68.2973 75 -80.4270
76 -79.5949 77 -80.3424 78 -79.8101 79 -77.7135 80 -79.6094
E-fermi : -0.9073 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8289 2.00000
2 -24.3144 2.00000
3 -24.2531 2.00000
4 -23.5681 2.00000
5 -23.2283 2.00000
6 -21.8587 2.00000
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24 -12.3959 2.00000
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26 -11.3956 2.00000
27 -11.3212 2.00000
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32 -10.4463 2.00000
33 -10.4405 2.00000
34 -10.3314 2.00000
35 -10.3160 2.00000
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38 -10.0992 2.00000
39 -10.0780 2.00000
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131 -3.5235 2.00000
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133 -3.4494 2.00000
134 -3.3884 2.00000
135 -3.2294 2.00000
136 -3.2099 2.00000
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138 -2.6581 2.00000
139 -2.6432 2.00000
140 -2.5819 2.00000
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142 -2.3869 2.00000
143 -2.3686 2.00000
144 -2.3444 2.00000
145 -2.3255 2.00000
146 -2.2805 2.00000
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148 -2.2474 2.00000
149 -2.2297 2.00000
150 -2.1436 2.00000
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152 -1.9979 2.00000
153 -1.9839 2.00000
154 -1.9629 2.00000
155 -1.9239 2.00000
156 -1.8966 2.00000
157 -1.8218 2.00000
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159 -1.6410 2.00000
160 -1.4773 2.00042
161 -1.0871 2.02244
162 -0.9624 1.44737
163 -0.9069 0.99635
164 -0.6286 -0.06400
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166 0.6000 -0.00000
167 0.6085 -0.00000
168 0.6655 -0.00000
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174 0.9463 -0.00000
175 1.0146 -0.00000
176 1.1489 -0.00000
177 1.1789 -0.00000
178 1.3308 -0.00000
179 1.5585 -0.00000
180 1.5757 -0.00000
181 1.6732 -0.00000
182 1.6876 -0.00000
183 2.0288 -0.00000
184 2.0398 -0.00000
185 2.0972 -0.00000
186 2.1819 -0.00000
187 2.2426 -0.00000
188 2.2626 -0.00000
189 2.3655 -0.00000
190 2.3947 -0.00000
191 2.4308 -0.00000
192 2.4442 -0.00000
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194 2.5374 -0.00000
195 2.5855 -0.00000
196 2.7597 -0.00000
197 2.7690 -0.00000
198 2.8175 -0.00000
199 2.9577 -0.00000
200 3.0571 -0.00000
201 3.1314 -0.00000
202 3.1497 -0.00000
203 3.1517 -0.00000
204 3.1719 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8278 2.00000
2 -24.3130 2.00000
3 -24.2538 2.00000
4 -23.5686 2.00000
5 -23.2267 2.00000
6 -21.8578 2.00000
7 -21.5887 2.00000
8 -21.5843 2.00000
9 -21.5544 2.00000
10 -21.5511 2.00000
11 -21.4459 2.00000
12 -21.4187 2.00000
13 -20.8959 2.00000
14 -20.8923 2.00000
15 -20.8574 2.00000
16 -20.8527 2.00000
17 -20.6759 2.00000
18 -20.6337 2.00000
19 -20.6087 2.00000
20 -20.5653 2.00000
21 -20.4990 2.00000
22 -20.3604 2.00000
23 -15.1415 2.00000
24 -11.8713 2.00000
25 -11.8571 2.00000
26 -11.2298 2.00000
27 -11.2173 2.00000
28 -10.9896 2.00000
29 -10.9783 2.00000
30 -10.8623 2.00000
31 -10.8486 2.00000
32 -10.7140 2.00000
33 -10.6724 2.00000
34 -10.5523 2.00000
35 -10.5359 2.00000
36 -10.3465 2.00000
37 -10.3325 2.00000
38 -10.3143 2.00000
39 -10.2939 2.00000
40 -9.7458 2.00000
41 -9.7179 2.00000
42 -9.6391 2.00000
43 -9.5916 2.00000
44 -9.5903 2.00000
45 -9.4329 2.00000
46 -9.4250 2.00000
47 -9.4213 2.00000
48 -9.3649 2.00000
49 -9.3055 2.00000
50 -8.7129 2.00000
51 -8.6893 2.00000
52 -8.5767 2.00000
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54 -8.4807 2.00000
55 -8.4004 2.00000
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58 -7.7389 2.00000
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62 -7.4810 2.00000
63 -7.3905 2.00000
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65 -7.1032 2.00000
66 -6.9143 2.00000
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70 -6.6678 2.00000
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72 -6.4633 2.00000
73 -6.4036 2.00000
74 -6.3134 2.00000
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77 -6.0073 2.00000
78 -5.9696 2.00000
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80 -5.8270 2.00000
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84 -5.5012 2.00000
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95 -5.1286 2.00000
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100 -4.9296 2.00000
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122 -3.9651 2.00000
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128 -3.7699 2.00000
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138 -3.2131 2.00000
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142 -3.0378 2.00000
143 -2.9291 2.00000
144 -2.9199 2.00000
145 -2.6203 2.00000
146 -2.5636 2.00000
147 -2.3719 2.00000
148 -2.3663 2.00000
149 -2.2570 2.00000
150 -2.2448 2.00000
151 -2.1923 2.00000
152 -2.1817 2.00000
153 -2.0804 2.00000
154 -2.0674 2.00000
155 -1.9964 2.00000
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160 -1.8438 2.00000
161 -1.7901 2.00000
162 -1.7030 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2524 2.00000
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160 -1.2896 2.02105
161 -1.2764 2.02548
162 -0.9854 1.60833
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30035.82459-35764.16392 29599.81657 94.48662 68.69426 64.68483
Hartree 34430.83322-29394.79651 33522.97712 30.55213 64.46816 51.13566
E(xc) -1328.37613 -1329.94618 -1327.70994 0.31087 -0.12516 -0.11648
Local -68724.91764 60891.36098-67344.45487 -122.83249 -137.89701 -120.83778
n-local 890.75658 907.78200 908.31293 -0.86864 0.82523 3.47696
augment -22.62040 -20.35992 -24.09218 -0.35473 0.00914 0.76178
Kinetic 4567.44827 4546.83512 4504.95224 -2.56142 3.99009 -0.10770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4948579 -18.7317707 -15.6414761 -1.2676589 -0.0352877 -1.0027325
in kB -4.9475047 -14.2690611 -11.9150069 -0.9656483 -0.0268807 -0.7638387
external PRESSURE = -10.3771909 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.463E+01 0.487E-04 0.227E-03 -.312E-04
-.291E+02 -.121E+03 0.248E+02 0.339E+02 0.127E+03 -.254E+02 -.485E+01 -.618E+01 0.458E+00 0.746E-04 -.294E-03 -.155E-04
0.369E+02 -.825E+02 0.310E+02 -.420E+02 0.834E+02 -.354E+02 0.511E+01 -.890E+00 0.443E+01 -.597E-04 -.348E-03 -.802E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.835E+00 -.469E+01 0.379E-04 0.222E-03 -.206E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 0.410E-04 0.872E-04 -.327E-04
0.340E+02 -.850E+02 -.332E+02 -.390E+02 0.861E+02 0.376E+02 0.496E+01 -.101E+01 -.449E+01 -.350E-04 -.355E-03 -.700E-05
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 0.535E-04 0.877E-04 0.657E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 0.514E-04 0.228E-03 -.398E-04
0.674E+00 -.613E+02 0.110E+01 -.572E+00 0.561E+02 -.141E+01 -.224E+00 0.601E+01 0.528E+00 -.400E-04 0.508E-03 0.212E-04
0.469E+02 -.574E+03 -.889E+02 -.534E+02 0.587E+03 0.899E+02 0.628E+01 -.122E+02 -.733E+00 -.415E-03 0.184E-04 -.139E-03
-.213E+03 -.809E+03 -.616E+02 0.257E+03 0.824E+03 0.535E+02 -.446E+02 -.149E+02 0.809E+01 0.219E-02 -.122E-02 0.739E-03
0.119E+03 -.830E+03 0.353E+03 -.135E+03 0.843E+03 -.393E+03 0.157E+02 -.134E+02 0.400E+02 -.104E-02 -.143E-02 -.936E-03
0.424E+02 -.802E+03 -.329E+03 -.536E+02 0.817E+03 0.373E+03 0.112E+02 -.155E+02 -.437E+02 0.676E-03 -.150E-02 0.213E-02
0.198E+03 -.746E+03 -.281E+02 -.224E+03 0.755E+03 0.372E+02 0.259E+02 -.941E+01 -.909E+01 -.244E-02 -.168E-02 -.586E-03
0.168E+02 -.828E+03 -.316E+02 -.185E+02 0.871E+03 0.354E+02 0.184E+01 -.443E+02 -.396E+01 -.175E-03 0.218E-02 0.134E-03
-.250E+03 -.761E+03 0.247E+03 0.282E+03 0.770E+03 -.259E+03 -.322E+02 -.950E+01 0.110E+02 0.128E-02 -.159E-02 -.315E-02
-----------------------------------------------------------------------------------------------
-.714E+02 0.658E+02 0.372E+02 -.171E-12 0.159E-11 0.000E+00 0.714E+02 -.658E+02 -.371E+02 0.730E-05 -.281E-01 -.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50842 7.79487 0.67862 0.002283 -0.005163 0.013190
6.51264 9.75667 4.81591 0.009594 -0.007384 0.001339
0.76038 7.78781 2.08754 0.002573 0.002387 -0.005081
0.76009 9.71338 3.44219 0.011253 -0.007938 0.008109
6.57881 13.73218 4.75343 0.032916 0.038726 -0.008731
0.79759 13.62227 3.31670 0.055037 0.046228 0.063061
6.49769 11.62163 0.71864 0.054221 -0.011719 -0.000341
6.48017 5.82076 4.79219 0.000254 -0.007059 -0.000585
0.76242 11.61629 2.08729 0.029468 0.010066 0.042531
0.73107 5.80186 3.39978 -0.000344 -0.006127 0.000565
2.68342 16.75735 5.60992 -0.286135 0.232932 0.106276
6.51214 7.80216 6.12252 -0.000355 0.002906 0.009793
6.51001 9.73651 10.17706 0.000479 -0.018239 -0.012363
0.76260 7.83134 7.52627 0.005311 0.011266 -0.013858
0.76807 9.81848 8.81173 0.012284 0.031825 -0.015087
6.52607 13.60553 10.30271 -0.018389 0.004714 -0.002208
0.78219 13.73994 8.90764 0.004877 -0.067829 0.059375
6.52045 11.75896 6.07235 0.003851 -0.031650 0.055574
6.48029 5.80235 10.21509 -0.001389 -0.008329 0.000400
0.77091 11.80682 7.48941 0.000696 0.037451 -0.006527
0.73392 5.83089 8.83126 0.001289 -0.009168 0.006140
2.67680 7.79512 0.67986 -0.000440 0.003690 0.009651
2.68060 9.75318 4.80624 -0.013375 0.086878 0.038364
4.59316 7.79968 2.08721 -0.001147 -0.008093 -0.011369
4.60120 9.72185 3.44835 -0.013998 0.003253 0.003308
2.71352 13.74007 4.72361 0.010154 -0.472782 -0.327888
4.64896 13.68856 3.36475 0.036417 -0.027190 -0.011219
2.70583 11.62133 0.73992 -0.020873 -0.032138 0.005952
2.64635 5.81369 4.79014 0.002740 0.006110 -0.001542
4.61443 11.65851 2.14275 -0.005742 -0.018976 -0.025537
4.56386 5.81304 3.40162 0.002269 -0.010379 0.000730
2.67397 7.79713 6.11975 0.003043 0.040021 -0.000202
2.68774 9.74160 10.18456 -0.000154 -0.013871 -0.016564
4.59213 7.81403 7.51662 0.001442 -0.001894 -0.008633
4.59838 9.79089 8.80267 -0.008025 -0.007870 0.020091
2.69825 13.59938 10.32384 0.014394 -0.010648 0.008161
4.59961 13.69432 8.89706 0.005352 0.029944 -0.015248
2.69030 11.76266 6.07894 0.004935 0.084051 -0.011496
2.64975 5.80238 10.21659 0.003177 -0.008956 -0.000992
4.60741 11.76952 7.49285 -0.027979 0.017740 -0.020067
4.56444 5.82097 8.82876 -0.000905 -0.009043 0.001603
4.54862 16.75519 8.07664 -0.023742 -0.098648 0.196794
2.73465 15.09437 5.58419 -0.032754 -0.232858 0.403841
0.86402 14.92850 2.26715 -0.024359 -0.004609 -0.031575
2.56414 4.50984 5.85772 0.003351 0.015256 0.000136
0.64592 4.49140 2.34024 0.003638 0.004677 0.000902
2.78816 14.92257 0.50441 -0.011504 -0.015072 0.029844
0.88567 15.28630 8.45368 -0.024685 0.296642 -0.359253
2.56345 4.49731 0.44514 0.003749 0.007635 -0.001093
0.64882 4.54923 7.73775 0.002159 0.006192 0.000943
6.64822 14.98832 5.81216 0.127480 0.005489 -0.001910
4.71422 14.97384 2.29286 0.014034 -0.007668 -0.057275
6.39388 4.51903 5.86201 0.002120 0.004112 -0.002632
4.48096 4.50427 2.33995 0.001365 0.003073 -0.002100
6.60158 14.93863 0.47415 -0.019302 0.008059 0.052107
4.57695 15.09891 8.06795 -0.037787 0.065068 0.009645
6.39550 4.49737 0.44347 0.003353 0.005994 -0.001898
4.47886 4.53321 7.74221 0.003967 0.005225 0.001581
0.09706 15.04501 1.62150 -0.002827 -0.003006 -0.003764
7.15379 4.43738 6.51483 0.000596 -0.003716 -0.001125
1.40468 4.40201 1.68862 -0.000377 -0.002959 0.000122
2.01830 15.04210 1.15291 0.018815 0.020717 -0.004096
0.70223 15.83646 7.64496 0.213167 -0.171071 0.190471
7.15408 4.40615 1.09530 -0.000858 -0.003257 -0.002419
1.41167 4.45358 7.09012 0.000131 -0.002476 -0.000548
7.27278 15.74866 5.72844 -0.092557 0.015692 -0.069269
3.94366 15.06761 1.64399 0.003162 0.023972 0.029891
3.32316 4.42428 6.51067 0.002415 0.000654 -0.001508
5.23918 4.41308 1.68785 0.000004 -0.001852 0.000725
5.84676 15.05174 1.13938 -0.014094 0.025090 -0.001080
3.32232 4.40929 1.09692 -0.001326 -0.003120 -0.001414
5.24020 4.44491 7.09165 0.000586 -0.005594 0.000377
3.37421 19.01509 7.07033 -0.122450 0.831713 0.220808
3.38290 17.41303 7.05028 -0.162989 0.303632 0.249491
6.05480 17.20461 7.80454 -0.094211 0.062482 -0.089878
2.10255 17.20562 4.17420 -0.152758 0.273638 -0.211128
4.19691 17.21656 9.56129 0.045405 -0.061988 0.217754
1.06935 16.84224 6.26835 0.110443 -0.233818 0.001821
3.33659 20.01486 7.15516 0.058643 -0.716778 -0.115958
4.27330 17.10804 5.10744 0.288937 -0.304261 -0.586006
-----------------------------------------------------------------------------------
total drift: 0.051422 -0.017385 0.091750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6751810144 eV
energy without entropy= -445.6001276200 energy(sigma->0) = -445.65016322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.169 1.793
6 0.712 0.918 0.152 1.783
7 0.726 0.941 0.060 1.727
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.910 0.481 1.987
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.701
16 0.717 0.913 0.153 1.783
17 0.707 0.912 0.183 1.802
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.927 0.190 1.820
27 0.714 0.913 0.153 1.780
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.909 0.174 1.789
38 0.727 0.913 0.054 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.486 2.071
43 1.238 2.981 0.005 4.224
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.956 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.009 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 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 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 1.017 2.064 0.007 3.088
75 1.474 3.749 0.006 5.229
76 1.473 3.755 0.005 5.234
77 1.474 3.750 0.006 5.230
78 1.471 3.741 0.003 5.215
79 1.472 3.732 0.006 5.210
80 1.481 3.711 0.004 5.196
--------------------------------------------------
tot 61.80 110.39 5.07 177.25
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 800.288
User time (sec): 798.672
System time (sec): 1.616
Elapsed time (sec): 800.395
Maximum memory used (kb): 1574800.
Average memory used (kb): N/A
Minor page faults: 170306
Major page faults: 0
Voluntary context switches: 8566