iterations/neb0_image02_iter16_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 11:36:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 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 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.658 0.523- 76 1.58 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36
17 0.098 0.540 0.824- 48 1.67 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.355 0.539 0.433- 43 1.66 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.36
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 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.67
43 0.359 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.116 0.597 0.747- 63 0.97 17 1.67
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.026 0.623 0.734- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.726 0.640- 74 1.07
74 0.467 0.685 0.635- 73 1.07 42 1.67 11 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.377 0.680 0.388- 11 1.58
77 0.559 0.681 0.876- 42 1.59
78 0.138 0.669 0.545- 11 1.62
79 0.428 0.793 0.664- 80 1.69
80 0.571 0.778 0.551- 79 1.69
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)
0.848050310 0.306857020 0.063201650
0.848395940 0.385072230 0.444710470
0.097904740 0.306834360 0.193132900
0.098248360 0.383023740 0.317945610
0.854839960 0.541007760 0.435408520
0.103282700 0.537198160 0.307858120
0.848790820 0.458109310 0.065322910
0.844419270 0.229031930 0.442061210
0.099097340 0.458189860 0.192976890
0.094426440 0.228363420 0.314142120
0.344305540 0.658043960 0.522718760
0.848102720 0.307474720 0.564306460
0.849138110 0.383304330 0.939036090
0.098094470 0.307729520 0.693491990
0.099181230 0.385736280 0.812048490
0.849270010 0.536751610 0.949483120
0.098056730 0.540354260 0.823761430
0.849940540 0.463931990 0.562392490
0.844451640 0.228281540 0.942768240
0.099005040 0.464216650 0.692615690
0.094464040 0.229123000 0.814955430
0.347881220 0.306827380 0.063254620
0.348692500 0.384742070 0.444281990
0.597971050 0.306807350 0.192940380
0.598800240 0.383003380 0.317669270
0.354542490 0.539235770 0.433495700
0.605631760 0.537660780 0.307934620
0.349621560 0.458016760 0.066045540
0.344523980 0.228882200 0.441994060
0.599909160 0.458462350 0.193767890
0.594485100 0.228328970 0.313952740
0.347996910 0.307276670 0.564322690
0.348907450 0.383302870 0.939294310
0.598076110 0.307600070 0.693371870
0.599036680 0.385443810 0.812386930
0.348592080 0.536569280 0.950509250
0.597468030 0.539609390 0.823569990
0.349551650 0.463194850 0.563205230
0.344327400 0.228258900 0.942846440
0.599890230 0.463825130 0.692422110
0.594388330 0.229051510 0.815018920
0.602308240 0.659217610 0.741001020
0.359226050 0.593288340 0.519900810
0.111737650 0.589487190 0.212280890
0.333533660 0.177697960 0.541409060
0.083352270 0.176710970 0.216024640
0.361127460 0.588673000 0.046096960
0.116036440 0.597220440 0.747129380
0.333382340 0.176660230 0.041105160
0.083589790 0.178192000 0.714818470
0.846838130 0.595182750 0.520678930
0.614194490 0.589109910 0.210148500
0.833488050 0.177922230 0.541680590
0.583594430 0.176658710 0.215878940
0.862235670 0.589201100 0.044198660
0.591788970 0.594837120 0.742322010
0.833597930 0.176700760 0.041077880
0.583473480 0.178112030 0.714922330
0.011969150 0.593289920 0.151990030
0.932750350 0.174641470 0.601869160
0.182359980 0.173209860 0.155875760
0.261506430 0.593317140 0.106232380
0.026497680 0.623463290 0.734302580
0.932479980 0.173295770 0.101393970
0.182944340 0.174769330 0.654771340
0.942178040 0.621030150 0.521140780
0.512894000 0.593267950 0.151030260
0.432670100 0.174402960 0.601664980
0.682503330 0.173197920 0.155613250
0.762275480 0.593284860 0.104728620
0.432411740 0.173191700 0.101261390
0.682805010 0.174780480 0.654811900
0.456395340 0.726460000 0.640180910
0.467441670 0.684525260 0.634887020
0.805182010 0.673256150 0.721330780
0.377220950 0.679945320 0.388075280
0.558859330 0.680842630 0.875557620
0.138274600 0.669411620 0.545304810
0.427736280 0.792779070 0.664290910
0.571421930 0.778463960 0.550640190
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)
0.84805031 0.30685702 0.06320165
0.84839594 0.38507223 0.44471047
0.09790474 0.30683436 0.19313290
0.09824836 0.38302374 0.31794561
0.85483996 0.54100776 0.43540852
0.10328270 0.53719816 0.30785812
0.84879082 0.45810931 0.06532291
0.84441927 0.22903193 0.44206121
0.09909734 0.45818986 0.19297689
0.09442644 0.22836342 0.31414212
0.34430554 0.65804396 0.52271876
0.84810272 0.30747472 0.56430646
0.84913811 0.38330433 0.93903609
0.09809447 0.30772952 0.69349199
0.09918123 0.38573628 0.81204849
0.84927001 0.53675161 0.94948312
0.09805673 0.54035426 0.82376143
0.84994054 0.46393199 0.56239249
0.84445164 0.22828154 0.94276824
0.09900504 0.46421665 0.69261569
0.09446404 0.22912300 0.81495543
0.34788122 0.30682738 0.06325462
0.34869250 0.38474207 0.44428199
0.59797105 0.30680735 0.19294038
0.59880024 0.38300338 0.31766927
0.35454249 0.53923577 0.43349570
0.60563176 0.53766078 0.30793462
0.34962156 0.45801676 0.06604554
0.34452398 0.22888220 0.44199406
0.59990916 0.45846235 0.19376789
0.59448510 0.22832897 0.31395274
0.34799691 0.30727667 0.56432269
0.34890745 0.38330287 0.93929431
0.59807611 0.30760007 0.69337187
0.59903668 0.38544381 0.81238693
0.34859208 0.53656928 0.95050925
0.59746803 0.53960939 0.82356999
0.34955165 0.46319485 0.56320523
0.34432740 0.22825890 0.94284644
0.59989023 0.46382513 0.69242211
0.59438833 0.22905151 0.81501892
0.60230824 0.65921761 0.74100102
0.35922605 0.59328834 0.51990081
0.11173765 0.58948719 0.21228089
0.33353366 0.17769796 0.54140906
0.08335227 0.17671097 0.21602464
0.36112746 0.58867300 0.04609696
0.11603644 0.59722044 0.74712938
0.33338234 0.17666023 0.04110516
0.08358979 0.17819200 0.71481847
0.84683813 0.59518275 0.52067893
0.61419449 0.58910991 0.21014850
0.83348805 0.17792223 0.54168059
0.58359443 0.17665871 0.21587894
0.86223567 0.58920110 0.04419866
0.59178897 0.59483712 0.74232201
0.83359793 0.17670076 0.04107788
0.58347348 0.17811203 0.71492233
0.01196915 0.59328992 0.15199003
0.93275035 0.17464147 0.60186916
0.18235998 0.17320986 0.15587576
0.26150643 0.59331714 0.10623238
0.02649768 0.62346329 0.73430258
0.93247998 0.17329577 0.10139397
0.18294434 0.17476933 0.65477134
0.94217804 0.62103015 0.52114078
0.51289400 0.59326795 0.15103026
0.43267010 0.17440296 0.60166498
0.68250333 0.17319792 0.15561325
0.76227548 0.59328486 0.10472862
0.43241174 0.17319170 0.10126139
0.68280501 0.17478048 0.65481190
0.45639534 0.72646000 0.64018091
0.46744167 0.68452526 0.63488702
0.80518201 0.67325615 0.72133078
0.37722095 0.67994532 0.38807528
0.55885933 0.68084263 0.87555762
0.13827460 0.66941162 0.54530481
0.42773628 0.79277907 0.66429091
0.57142193 0.77846396 0.55064019
position of ions in cartesian coordinates (Angst):
6.49869433 7.77152226 0.68493271
6.50134293 9.75241631 4.81944299
0.75025381 7.77094837 2.09303145
0.75288701 9.70053584 3.44565924
6.55072410 13.70167073 4.71863534
0.79146566 13.60518804 3.33633849
6.50436893 11.60216801 0.70792136
6.47086931 5.80050847 4.79073227
0.75939283 11.60420803 2.09134073
0.72359925 5.78357765 3.40443983
2.63844778 16.66575294 5.66483911
6.49909595 7.78716625 6.11553583
6.50703025 9.70764212 10.17657826
0.75170773 7.79361937 7.51555300
0.76003568 9.76923417 8.80038062
6.50804101 13.59387863 10.28979544
0.75141853 13.68512006 8.92731679
6.51317935 11.74963437 6.09479364
6.47111736 5.78150394 10.21702454
0.75868552 11.75684372 7.50605631
0.72388738 5.80281492 8.83188388
2.66584858 7.77077159 0.68550676
2.67206550 9.74405461 4.81479944
4.58231195 7.77026431 2.09094506
4.58866612 9.70002020 3.44266447
2.71689456 13.65679296 4.69790561
4.64101674 13.61690445 3.33716754
2.67918498 11.59982407 0.71575269
2.64012171 5.79671637 4.79000455
4.59716388 11.61110917 2.09991300
4.55559877 5.78270516 3.40238747
2.66673512 7.78215040 6.11571172
2.67371268 9.70760515 10.17937665
4.58311704 7.79034089 7.51425123
4.59047798 9.76182702 8.80404838
2.67129597 13.58926090 10.30091587
4.57845726 13.66625533 8.92524211
2.67864925 11.73096541 6.10360151
2.63861530 5.78093055 10.21787201
4.59701882 11.74692801 7.50395844
4.55485721 5.80100435 8.83257194
4.61554827 16.69547703 8.03042071
2.75278514 15.02573916 5.63430025
0.85625679 14.92947047 2.30054320
2.55590179 4.50041407 5.86739075
0.63873678 4.47541737 2.34111519
2.76735584 14.90885013 0.49956474
0.88919884 15.12532431 8.09683534
2.55474221 4.47413232 0.44546731
0.64055692 4.51292623 7.74667361
6.48940527 15.07371736 5.64273294
4.70663380 14.91991540 2.27743393
6.38710228 4.50609398 5.87033339
4.47214248 4.47409382 2.33953620
6.60739816 14.92222490 0.47899237
4.53493806 15.06496387 8.04473663
6.38794430 4.47515879 0.44517167
4.47121562 4.51090089 7.74779917
0.09172079 15.02577917 1.64715547
7.14775921 4.42300480 6.52261257
1.39744276 4.38674756 1.68926614
2.00394992 15.02646855 1.15126792
0.20305437 15.78995598 7.95782798
7.14568733 4.38892333 1.09883282
1.40192077 4.42624301 7.09592725
7.22000454 15.72833378 5.64773813
3.93035801 15.02522276 1.63675420
3.31559424 4.41696425 6.52039982
5.23009127 4.38644516 1.68642125
5.84139323 15.02565102 1.13497128
3.31361440 4.38628763 1.09739601
5.23240307 4.42652539 7.09636681
3.49740313 18.39847125 6.93780697
3.58205226 17.33642364 6.88043571
6.17019026 17.05101991 7.81724921
2.89068186 17.22043116 4.20567271
4.28259493 17.24315662 9.48864557
1.05961209 16.95365257 5.90961001
3.27778589 20.07808128 7.19909331
4.37886339 19.71553394 5.96743091
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4215 (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) : 0.2089312E+04 (-0.1160753E+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 = 22041.85025972
-Hartree energ DENC = -36225.09063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72970415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01436207
eigenvalues EBANDS = -537.27913051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.31191810 eV
energy without entropy = 2089.29755603 energy(sigma->0) = 2089.30713074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231414E+04 (-0.2144157E+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 = 22041.85025972
-Hartree energ DENC = -36225.09063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72970415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00580052
eigenvalues EBANDS = -2768.68410487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10161782 eV
energy without entropy = -142.10741833 energy(sigma->0) = -142.10355132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206163E+03 (-0.3157315E+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 = 22041.85025972
-Hartree energ DENC = -36225.09063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72970415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02619229
eigenvalues EBANDS = -3089.26843269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.71793844 eV
energy without entropy = -462.69174615 energy(sigma->0) = -462.70920768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1341412E+02 (-0.1335603E+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 = 22041.85025972
-Hartree energ DENC = -36225.09063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72970415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03106039
eigenvalues EBANDS = -3102.67768754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.13206139 eV
energy without entropy = -476.10100100 energy(sigma->0) = -476.12170793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4758258E+00 (-0.4754715E+00)
number of electron 325.9999730 magnetization
augmentation part 12.3452531 magnetization
Broyden mixing:
rms(total) = 0.43349E+01 rms(broyden)= 0.43318E+01
rms(prec ) = 0.45387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36225.09063022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72970415
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03104599
eigenvalues EBANDS = -3103.15352770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.60788716 eV
energy without entropy = -476.57684117 energy(sigma->0) = -476.59753849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2141384E+02 (-0.1491196E+02)
number of electron 325.9999786 magnetization
augmentation part 7.8818220 magnetization
Broyden mixing:
rms(total) = 0.40807E+01 rms(broyden)= 0.40789E+01
rms(prec ) = 0.44796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36612.89871401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97652969
PAW double counting = 19964.44666807 -19296.03758817
entropy T*S EENTRO = 0.01802441
eigenvalues EBANDS = -2714.43110524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.19405134 eV
energy without entropy = -455.21207575 energy(sigma->0) = -455.20005947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2244587E+01 (-0.4256009E+01)
number of electron 325.9999769 magnetization
augmentation part 9.6183666 magnetization
Broyden mixing:
rms(total) = 0.21953E+01 rms(broyden)= 0.21929E+01
rms(prec ) = 0.23357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1619 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36652.43276292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39860495
PAW double counting = 23612.90597355 -22942.46515598
entropy T*S EENTRO = -0.02173217
eigenvalues EBANDS = -2673.06652547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.94946410 eV
energy without entropy = -452.92773193 energy(sigma->0) = -452.94222004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6929474E+01 (-0.9447136E+00)
number of electron 325.9999770 magnetization
augmentation part 9.6702855 magnetization
Broyden mixing:
rms(total) = 0.13253E+01 rms(broyden)= 0.13252E+01
rms(prec ) = 0.14667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
0.4067 0.9461 2.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36699.21709959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26079912
PAW double counting = 29112.09248813 -28442.61662356
entropy T*S EENTRO = -0.01826149
eigenvalues EBANDS = -2623.25342654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01999000 eV
energy without entropy = -446.00172851 energy(sigma->0) = -446.01390283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2020334E+01 (-0.3003025E+01)
number of electron 325.9999809 magnetization
augmentation part 8.2820993 magnetization
Broyden mixing:
rms(total) = 0.18808E+01 rms(broyden)= 0.18748E+01
rms(prec ) = 0.20884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
1.9498 0.9910 0.3525 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36725.21891221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92020230
PAW double counting = 35043.19110180 -34375.00586695
entropy T*S EENTRO = -0.09396539
eigenvalues EBANDS = -2604.56501760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.04032412 eV
energy without entropy = -447.94635873 energy(sigma->0) = -448.00900232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2041039E+01 (-0.1367931E+01)
number of electron 325.9999809 magnetization
augmentation part 8.8482611 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10350E+01
rms(prec ) = 0.10812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
1.9642 0.9800 0.3868 0.2695 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36730.47904872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23427362
PAW double counting = 34831.62963988 -34162.93471196
entropy T*S EENTRO = 0.01059859
eigenvalues EBANDS = -2597.19217061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99928527 eV
energy without entropy = -446.00988386 energy(sigma->0) = -446.00281813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1232185E+00 (-0.2538473E-01)
number of electron 325.9999809 magnetization
augmentation part 8.9207580 magnetization
Broyden mixing:
rms(total) = 0.96989E+00 rms(broyden)= 0.96970E+00
rms(prec ) = 0.10088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
1.9622 0.9527 0.4710 0.4710 0.3761 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36729.77799576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37182666
PAW double counting = 34846.79027974 -34178.06070934
entropy T*S EENTRO = 0.03990212
eigenvalues EBANDS = -2597.97150413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87606678 eV
energy without entropy = -445.91596889 energy(sigma->0) = -445.88936748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.8707749E-02 (-0.2227006E-02)
number of electron 325.9999809 magnetization
augmentation part 8.8629877 magnetization
Broyden mixing:
rms(total) = 0.97379E+00 rms(broyden)= 0.97379E+00
rms(prec ) = 0.10219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
1.3975 1.3975 1.5774 1.1714 0.4265 0.4775 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36729.92047345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56814644
PAW double counting = 34780.05282645 -34111.35627421
entropy T*S EENTRO = 0.02729881
eigenvalues EBANDS = -2597.98843250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88477453 eV
energy without entropy = -445.91207334 energy(sigma->0) = -445.89387413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7746658E-01 (-0.1105802E+00)
number of electron 325.9999810 magnetization
augmentation part 8.5661680 magnetization
Broyden mixing:
rms(total) = 0.11500E+01 rms(broyden)= 0.11479E+01
rms(prec ) = 0.12901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.6075 2.6075 0.8141 0.8141 0.5976 0.5976 0.4484 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36718.36168996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33220196
PAW double counting = 33719.01423496 -33050.11265209
entropy T*S EENTRO = -0.07216327
eigenvalues EBANDS = -2610.49430664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96224111 eV
energy without entropy = -445.89007784 energy(sigma->0) = -445.93818669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3493745E+00 (-0.1180306E+00)
number of electron 325.9999816 magnetization
augmentation part 8.5993098 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.11770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
2.3940 2.3940 0.6477 0.6477 0.8909 0.7937 0.4512 0.4512 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36711.11950034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00522168
PAW double counting = 33172.90978214 -32503.65666850
entropy T*S EENTRO = -0.06852610
eigenvalues EBANDS = -2618.41530943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61286663 eV
energy without entropy = -445.54434053 energy(sigma->0) = -445.59002459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5128816E+00 (-0.2801177E-01)
number of electron 325.9999809 magnetization
augmentation part 8.8384397 magnetization
Broyden mixing:
rms(total) = 0.49765E+00 rms(broyden)= 0.49446E+00
rms(prec ) = 0.55718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
2.3014 2.3014 0.9165 0.9165 0.6844 0.6844 0.4834 0.4834 0.4278 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36717.37523165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83556281
PAW double counting = 33696.76663424 -33027.44370120
entropy T*S EENTRO = 0.02357741
eigenvalues EBANDS = -2611.63896051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09998498 eV
energy without entropy = -445.12356239 energy(sigma->0) = -445.10784412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1428010E-01 (-0.8614641E-02)
number of electron 325.9999809 magnetization
augmentation part 8.8776553 magnetization
Broyden mixing:
rms(total) = 0.44782E+00 rms(broyden)= 0.44769E+00
rms(prec ) = 0.51240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
2.4587 1.3782 1.3782 0.9778 0.9778 0.7024 0.7024 0.6344 0.5293 0.4816
0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36718.63081123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66451690
PAW double counting = 33979.48616163 -33310.14721817
entropy T*S EENTRO = 0.02319831
eigenvalues EBANDS = -2610.21368625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08570488 eV
energy without entropy = -445.10890319 energy(sigma->0) = -445.09343765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3220858E+00 (-0.9636329E-02)
number of electron 325.9999808 magnetization
augmentation part 8.9061782 magnetization
Broyden mixing:
rms(total) = 0.36673E+00 rms(broyden)= 0.36662E+00
rms(prec ) = 0.42967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.3514 1.6110 1.6110 1.0827 1.0827 0.8732 0.6977 0.6977 0.4937 0.4937
0.4372 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36725.29414839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48493680
PAW double counting = 34402.86734864 -33733.48672101
entropy T*S EENTRO = 0.00588409
eigenvalues EBANDS = -2603.07305310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76361906 eV
energy without entropy = -444.76950314 energy(sigma->0) = -444.76558042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2833584E+00 (-0.7879165E-02)
number of electron 325.9999808 magnetization
augmentation part 8.9411898 magnetization
Broyden mixing:
rms(total) = 0.32997E+00 rms(broyden)= 0.32996E+00
rms(prec ) = 0.39098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.3888 1.6313 1.6313 1.1053 1.1053 0.8712 0.6534 0.6534 0.4574 0.4574
0.4190 0.4190 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36729.17604576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26403581
PAW double counting = 34511.25414254 -33841.79492187
entropy T*S EENTRO = 0.01730631
eigenvalues EBANDS = -2598.77691160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48026065 eV
energy without entropy = -444.49756696 energy(sigma->0) = -444.48602942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6480747E-02 (-0.3035226E-02)
number of electron 325.9999808 magnetization
augmentation part 8.9622990 magnetization
Broyden mixing:
rms(total) = 0.32753E+00 rms(broyden)= 0.32753E+00
rms(prec ) = 0.38872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
2.3857 1.6259 1.6259 1.1116 1.1116 0.8705 0.6496 0.6496 0.4615 0.4615
0.4328 0.4328 0.3182 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36729.11521013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26353171
PAW double counting = 34510.68629258 -33841.22737870
entropy T*S EENTRO = 0.01778155
eigenvalues EBANDS = -2598.84389233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48674140 eV
energy without entropy = -444.50452295 energy(sigma->0) = -444.49266858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.9239647E-02 (-0.7137517E-04)
number of electron 325.9999808 magnetization
augmentation part 8.9608953 magnetization
Broyden mixing:
rms(total) = 0.33148E+00 rms(broyden)= 0.33148E+00
rms(prec ) = 0.39318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
2.2281 1.5531 1.5531 1.1109 1.1109 0.8096 0.8096 0.8742 0.7220 0.7220
0.5125 0.5125 0.4466 0.3142 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36729.09988138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27464369
PAW double counting = 34525.18468339 -33855.73263020
entropy T*S EENTRO = 0.01942327
eigenvalues EBANDS = -2598.87435374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49598105 eV
energy without entropy = -444.51540432 energy(sigma->0) = -444.50245547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1511195E+00 (-0.2626836E-02)
number of electron 325.9999801 magnetization
augmentation part 9.0966680 magnetization
Broyden mixing:
rms(total) = 0.19478E+00 rms(broyden)= 0.19297E+00
rms(prec ) = 0.21112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
2.4045 1.8212 1.8212 0.9965 0.9965 1.0681 1.0681 0.6747 0.6747 0.6662
0.6662 0.5168 0.5168 0.4478 0.3143 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36731.10972212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06894831
PAW double counting = 34379.21888234 -33709.66189645
entropy T*S EENTRO = -0.02378812
eigenvalues EBANDS = -2596.56941938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34486151 eV
energy without entropy = -444.32107338 energy(sigma->0) = -444.33693213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3457890E-01 (-0.1843414E-02)
number of electron 325.9999802 magnetization
augmentation part 9.0838030 magnetization
Broyden mixing:
rms(total) = 0.15390E+00 rms(broyden)= 0.15386E+00
rms(prec ) = 0.17798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.3225 2.3225 2.4430 0.9845 0.9845 1.0817 1.0817 0.6736 0.6736 0.7477
0.6470 0.6470 0.5107 0.5107 0.4462 0.3143 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36735.02513172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16042189
PAW double counting = 34510.60720440 -33841.05256631
entropy T*S EENTRO = -0.02410864
eigenvalues EBANDS = -2592.70823614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31028261 eV
energy without entropy = -444.28617397 energy(sigma->0) = -444.30224640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3388290E-01 (-0.2441279E-01)
number of electron 325.9999794 magnetization
augmentation part 9.2317146 magnetization
Broyden mixing:
rms(total) = 0.24042E+00 rms(broyden)= 0.23809E+00
rms(prec ) = 0.25066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
2.3691 2.3691 2.4515 1.0428 1.0428 1.0559 1.0559 0.7652 0.7652 0.7423
0.7423 0.5595 0.5595 0.3142 0.4824 0.4824 0.4343 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36741.20796287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09037686
PAW double counting = 34658.18648650 -33988.58393357
entropy T*S EENTRO = -0.04658173
eigenvalues EBANDS = -2586.44691882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27639971 eV
energy without entropy = -444.22981798 energy(sigma->0) = -444.26087247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3210056E-01 (-0.1914431E-02)
number of electron 325.9999796 magnetization
augmentation part 9.1958224 magnetization
Broyden mixing:
rms(total) = 0.12638E+00 rms(broyden)= 0.12635E+00
rms(prec ) = 0.13193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
2.4611 2.4611 2.4703 1.1772 1.1772 1.0354 1.0354 0.7685 0.7685 0.8770
0.8770 0.5421 0.5421 0.5145 0.5145 0.4488 0.3143 0.3800 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36743.44173054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14307755
PAW double counting = 34803.06966758 -34133.49315064
entropy T*S EENTRO = -0.03344062
eigenvalues EBANDS = -2584.22085639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24429915 eV
energy without entropy = -444.21085852 energy(sigma->0) = -444.23315227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4600158E-02 (-0.1066756E-02)
number of electron 325.9999799 magnetization
augmentation part 9.1396678 magnetization
Broyden mixing:
rms(total) = 0.36285E-01 rms(broyden)= 0.34193E-01
rms(prec ) = 0.41209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.7361 2.7361 2.4930 2.0330 1.1692 1.1692 0.9329 0.9329 0.7589 0.7589
0.5928 0.5928 0.6586 0.6586 0.5169 0.5169 0.3142 0.4578 0.4198 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36745.80423309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23419690
PAW double counting = 34961.02876229 -34291.50170378
entropy T*S EENTRO = -0.01787878
eigenvalues EBANDS = -2581.92017677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24889930 eV
energy without entropy = -444.23102053 energy(sigma->0) = -444.24293971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4953766E-02 (-0.1168366E-02)
number of electron 325.9999799 magnetization
augmentation part 9.1410796 magnetization
Broyden mixing:
rms(total) = 0.67662E-01 rms(broyden)= 0.67658E-01
rms(prec ) = 0.69440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
2.7804 2.7804 2.4576 2.4576 1.1204 1.1204 0.9315 0.9315 0.8121 0.8121
0.7797 0.7797 0.7365 0.5902 0.5902 0.5250 0.5250 0.3142 0.4711 0.4298
0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36751.37494217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31306275
PAW double counting = 35135.45399417 -34465.94568316
entropy T*S EENTRO = -0.01942206
eigenvalues EBANDS = -2576.41299652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25385307 eV
energy without entropy = -444.23443101 energy(sigma->0) = -444.24737905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1812287E-02 (-0.4942887E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1703197 magnetization
Broyden mixing:
rms(total) = 0.66069E-01 rms(broyden)= 0.65710E-01
rms(prec ) = 0.71170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.7660 2.7660 2.4572 2.4572 1.1572 1.1572 1.0217 1.0217 0.9650 0.9650
0.7789 0.7789 0.7062 0.7062 0.5871 0.5871 0.5176 0.5176 0.3142 0.4576
0.4207 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.66951351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34105198
PAW double counting = 35131.64879703 -34462.13466645
entropy T*S EENTRO = -0.02876607
eigenvalues EBANDS = -2573.14470226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25566536 eV
energy without entropy = -444.22689929 energy(sigma->0) = -444.24607667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4475881E-02 (-0.6615533E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1781976 magnetization
Broyden mixing:
rms(total) = 0.49571E-01 rms(broyden)= 0.49526E-01
rms(prec ) = 0.57218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
2.7162 2.7162 2.4724 2.4724 1.1579 1.1579 1.0016 1.0016 0.7854 0.7854
0.8647 0.8647 0.7503 0.6324 0.6324 0.6540 0.6540 0.5200 0.5200 0.3142
0.4621 0.4247 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.05532249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32491096
PAW double counting = 35006.22990748 -34336.69719015
entropy T*S EENTRO = -0.03015059
eigenvalues EBANDS = -2573.76443037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26014124 eV
energy without entropy = -444.22999065 energy(sigma->0) = -444.25009104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6108556E-03 (-0.4221806E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1790351 magnetization
Broyden mixing:
rms(total) = 0.49002E-01 rms(broyden)= 0.48997E-01
rms(prec ) = 0.56963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.6522 2.6522 2.4317 2.4317 1.1493 1.1493 1.1259 1.1259 1.0005 1.0005
0.9175 0.9175 0.7736 0.7736 0.7053 0.7053 0.5973 0.5973 0.5186 0.5186
0.3142 0.4591 0.4223 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.87976808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31374447
PAW double counting = 34999.01789817 -34329.48376423
entropy T*S EENTRO = -0.03057518
eigenvalues EBANDS = -2573.93042117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26075209 eV
energy without entropy = -444.23017692 energy(sigma->0) = -444.25056037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1296136E-02 (-0.6369636E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1815431 magnetization
Broyden mixing:
rms(total) = 0.50312E-01 rms(broyden)= 0.50311E-01
rms(prec ) = 0.58169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.7818 2.7818 2.7080 2.1681 1.1370 1.1370 1.5612 1.0916 1.0916 1.1730
1.1730 0.7749 0.7749 0.9555 0.8256 0.6852 0.6852 0.5999 0.5999 0.5193
0.5193 0.3142 0.4602 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.29641488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30473880
PAW double counting = 34954.47346516 -34284.93533090
entropy T*S EENTRO = -0.03117780
eigenvalues EBANDS = -2574.50687025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25945596 eV
energy without entropy = -444.22827816 energy(sigma->0) = -444.24906336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3267843E-02 (-0.1186634E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1583225 magnetization
Broyden mixing:
rms(total) = 0.80326E-02 rms(broyden)= 0.60200E-02
rms(prec ) = 0.70433E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
2.7889 2.7889 2.6993 2.1514 2.1514 1.1349 1.1349 1.0558 1.0558 1.0848
1.0848 0.7712 0.7712 0.8586 0.7994 0.7994 0.6833 0.6833 0.6024 0.6024
0.5193 0.5193 0.3142 0.4601 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.07592917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32746613
PAW double counting = 34918.67325959 -34249.14384240
entropy T*S EENTRO = -0.02303015
eigenvalues EBANDS = -2574.74624605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25618811 eV
energy without entropy = -444.23315796 energy(sigma->0) = -444.24851140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1871896E-02 (-0.6652815E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1624549 magnetization
Broyden mixing:
rms(total) = 0.16608E-01 rms(broyden)= 0.16607E-01
rms(prec ) = 0.18535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.7937 2.7937 2.7061 2.1639 2.1639 1.1355 1.1355 1.0660 1.0660 1.0239
1.0239 0.7728 0.7728 0.7705 0.7705 0.7674 0.7674 0.6025 0.6025 0.6424
0.6424 0.5195 0.5195 0.3142 0.4604 0.4233 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.17400351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32893241
PAW double counting = 34900.22547607 -34230.69453026
entropy T*S EENTRO = -0.02472900
eigenvalues EBANDS = -2574.65133964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25806001 eV
energy without entropy = -444.23333101 energy(sigma->0) = -444.24981701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5480494E-04 (-0.8273692E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1619053 magnetization
Broyden mixing:
rms(total) = 0.17743E-01 rms(broyden)= 0.17743E-01
rms(prec ) = 0.19637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.8036 2.8036 2.7270 2.0936 1.7138 1.7138 1.1430 1.1430 1.1651 1.1651
1.0920 1.0920 0.7712 0.7712 0.8954 0.8954 0.6023 0.6023 0.6912 0.6912
0.7323 0.7323 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.40039378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33452914
PAW double counting = 34900.32982700 -34230.79973737
entropy T*S EENTRO = -0.02482444
eigenvalues EBANDS = -2574.42964929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25811482 eV
energy without entropy = -444.23329037 energy(sigma->0) = -444.24984000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1181246E-03 (-0.4784465E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1567534 magnetization
Broyden mixing:
rms(total) = 0.73632E-02 rms(broyden)= 0.72991E-02
rms(prec ) = 0.82479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.8193 2.8193 3.0749 2.5108 2.1695 2.1695 1.1360 1.1360 1.1838 1.1838
1.0770 1.0770 0.7719 0.7719 0.9111 0.9111 0.7829 0.7562 0.7562 0.6779
0.6779 0.6022 0.6022 0.5194 0.5194 0.3142 0.4602 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36753.72629064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34471331
PAW double counting = 34919.02115570 -34249.49501131
entropy T*S EENTRO = -0.02337429
eigenvalues EBANDS = -2574.11155963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25823294 eV
energy without entropy = -444.23485865 energy(sigma->0) = -444.25044151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5407205E-03 (-0.1384937E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1469219 magnetization
Broyden mixing:
rms(total) = 0.14220E-01 rms(broyden)= 0.14042E-01
rms(prec ) = 0.15421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.8286 2.8286 3.2502 2.5248 2.2640 2.2640 1.1387 1.1387 1.3105 1.3105
1.0411 1.0411 0.7699 0.7699 0.9324 0.9324 0.8767 0.8767 0.6887 0.6887
0.6028 0.6028 0.7331 0.6940 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.05711488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35861132
PAW double counting = 34932.59253892 -34263.07240878
entropy T*S EENTRO = -0.02079068
eigenvalues EBANDS = -2573.79174350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25877366 eV
energy without entropy = -444.23798298 energy(sigma->0) = -444.25184344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6851852E-04 (-0.8299892E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1512219 magnetization
Broyden mixing:
rms(total) = 0.48318E-02 rms(broyden)= 0.47993E-02
rms(prec ) = 0.51157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
4.1943 2.8166 2.8166 2.5688 1.8273 1.8273 1.6403 1.6403 1.1384 1.1384
1.0810 1.0810 1.0314 1.0314 0.7713 0.7713 0.9224 0.9224 0.6026 0.6026
0.6855 0.6855 0.7654 0.7654 0.7029 0.5194 0.5194 0.3142 0.4603 0.4232
0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.23300832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35396920
PAW double counting = 34924.17837333 -34254.65492072
entropy T*S EENTRO = -0.02201257
eigenvalues EBANDS = -2573.61337703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25884218 eV
energy without entropy = -444.23682961 energy(sigma->0) = -444.25150466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1379756E-03 (-0.5072888E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1532905 magnetization
Broyden mixing:
rms(total) = 0.43558E-02 rms(broyden)= 0.43353E-02
rms(prec ) = 0.44439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
4.6098 2.8210 2.8210 2.5700 1.8199 1.8199 1.4759 1.4759 1.1376 1.1376
1.0957 1.0957 1.2297 1.2297 1.1604 0.7707 0.7707 0.8503 0.8503 0.6027
0.6027 0.6863 0.6863 0.7655 0.7655 0.6549 0.5194 0.5194 0.3142 0.4603
0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.29290272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35084229
PAW double counting = 34914.57322075 -34245.04751339
entropy T*S EENTRO = -0.02245706
eigenvalues EBANDS = -2573.55230395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25898015 eV
energy without entropy = -444.23652309 energy(sigma->0) = -444.25149447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2361552E-04 (-0.1414657E-05)
number of electron 325.9999798 magnetization
augmentation part 9.1524938 magnetization
Broyden mixing:
rms(total) = 0.33923E-02 rms(broyden)= 0.33921E-02
rms(prec ) = 0.35297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
5.2816 2.8209 2.8209 2.4479 2.4479 1.9634 1.9634 1.5692 1.5692 1.1376
1.1376 1.0526 1.0526 0.7709 0.7709 0.9749 0.9749 0.9069 0.9069 0.9370
0.6026 0.6026 0.6857 0.6857 0.7926 0.7076 0.7076 0.5194 0.5194 0.3142
0.4603 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.47643947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35333152
PAW double counting = 34920.42176768 -34250.89750917
entropy T*S EENTRO = -0.02229230
eigenvalues EBANDS = -2573.36999595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25900377 eV
energy without entropy = -444.23671147 energy(sigma->0) = -444.25157300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2988037E-04 (-0.6128347E-06)
number of electron 325.9999798 magnetization
augmentation part 9.1522411 magnetization
Broyden mixing:
rms(total) = 0.33666E-02 rms(broyden)= 0.33659E-02
rms(prec ) = 0.35431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
5.8838 2.8338 2.8338 2.2909 2.2909 2.6703 2.4474 1.4423 1.4423 1.1379
1.1379 1.0836 1.0836 1.1110 1.1110 0.7709 0.7709 0.8439 0.8439 0.6027
0.6027 0.6864 0.6864 0.8197 0.8197 0.7701 0.7701 0.6899 0.5194 0.5194
0.3142 0.4603 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.54152204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35293477
PAW double counting = 34919.68943373 -34250.16532712
entropy T*S EENTRO = -0.02221724
eigenvalues EBANDS = -2573.30446967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25903365 eV
energy without entropy = -444.23681641 energy(sigma->0) = -444.25162790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1030833E-04 (-0.4741489E-06)
number of electron 325.9999798 magnetization
augmentation part 9.1528667 magnetization
Broyden mixing:
rms(total) = 0.28295E-02 rms(broyden)= 0.28267E-02
rms(prec ) = 0.28902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
6.0056 2.8359 2.8359 2.7001 2.3114 2.3114 2.4149 1.1378 1.1378 1.4030
1.4030 1.1984 1.1984 1.1098 1.1098 0.7708 0.7708 0.8829 0.8829 0.8582
0.8582 0.6026 0.6026 0.6857 0.6857 0.8057 0.8057 0.6802 0.6802 0.5194
0.5194 0.3142 0.4603 0.4232 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.60046217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35097929
PAW double counting = 34919.80630026 -34250.28167932
entropy T*S EENTRO = -0.02238098
eigenvalues EBANDS = -2573.24393497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25904396 eV
energy without entropy = -444.23666298 energy(sigma->0) = -444.25158363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4048030E-05 (-0.2781277E-06)
number of electron 325.9999798 magnetization
augmentation part 9.1528667 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22041.85025972
-Hartree energ DENC = -36754.63018752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35031481
PAW double counting = 34920.11173891 -34250.58666387
entropy T*S EENTRO = -0.02252481
eigenvalues EBANDS = -2573.21385945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25904801 eV
energy without entropy = -444.23652320 energy(sigma->0) = -444.25153974
--------------------------------------------------------------------------------------------------------
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 -89.6493 2 -89.6916 3 -89.6501 4 -89.6614 5 -89.7824
6 -89.7987 7 -89.5217 8 -89.9954 9 -89.5297 10 -89.9876
11 -90.4758 12 -89.6250 13 -89.6644 14 -89.6287 15 -89.7040
16 -89.7672 17 -89.7804 18 -89.6319 19 -89.9844 20 -89.6378
21 -89.9933 22 -89.6478 23 -89.7005 24 -89.6495 25 -89.6563
26 -89.9061 27 -89.7724 28 -89.5004 29 -89.9972 30 -89.5105
31 -89.9891 32 -89.6281 33 -89.6640 34 -89.6302 35 -89.7082
36 -89.7323 37 -89.9010 38 -89.6615 39 -89.9839 40 -89.6666
41 -89.9944 42 -90.3751 43 -76.4500 44 -76.6436 45 -76.7853
46 -76.7901 47 -76.5523 48 -76.2448 49 -76.7886 50 -76.7864
51 -76.3346 52 -76.6025 53 -76.7829 54 -76.7880 55 -76.5913
56 -76.4536 57 -76.7890 58 -76.7835 59 -39.8487 60 -40.0912
61 -40.1251 62 -39.7663 63 -40.3114 64 -40.1208 65 -40.0954
66 -40.1800 67 -39.7617 68 -40.0975 69 -40.1208 70 -39.7445
71 -40.1230 72 -40.0911 73 -38.1931 74 -68.2541 75 -80.7806
76 -80.6950 77 -80.5117 78 -80.8529 79 -79.5358 80 -79.3600
E-fermi : -0.6572 XC(G=0): -5.5670 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2293 2.00000
2 -25.1147 2.00000
3 -24.6852 2.00000
4 -24.5411 2.00000
5 -23.5079 2.00000
6 -21.5272 2.00000
7 -21.4841 2.00000
8 -21.4098 2.00000
9 -20.9956 2.00000
10 -20.9951 2.00000
11 -20.9914 2.00000
12 -20.9896 2.00000
13 -20.8498 2.00000
14 -20.8032 2.00000
15 -20.7944 2.00000
16 -20.6373 2.00000
17 -20.5547 2.00000
18 -20.5421 2.00000
19 -20.4945 2.00000
20 -20.4937 2.00000
21 -20.4351 2.00000
22 -20.2557 2.00000
23 -16.2993 2.00000
24 -12.1711 2.00000
25 -11.4941 2.00000
26 -11.1749 2.00000
27 -11.0954 2.00000
28 -10.7613 2.00000
29 -10.7526 2.00000
30 -10.5412 2.00000
31 -10.4409 2.00000
32 -10.2492 2.00000
33 -10.2434 2.00000
34 -10.1318 2.00000
35 -10.1203 2.00000
36 -10.0300 2.00000
37 -10.0254 2.00000
38 -9.8973 2.00000
39 -9.8602 2.00000
40 -9.8518 2.00000
41 -9.5520 2.00000
42 -9.5083 2.00000
43 -9.4569 2.00000
44 -9.4334 2.00000
45 -9.3065 2.00000
46 -9.1950 2.00000
47 -9.1227 2.00000
48 -8.9725 2.00000
49 -8.8914 2.00000
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196 3.3411 -0.00000
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200 3.5568 -0.00000
201 3.9513 -0.00000
202 3.9552 -0.00000
203 3.9814 -0.00000
204 3.9904 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.170 26.750 0.001 0.001 0.000 0.003 0.002 0.000
26.750 37.332 0.002 0.002 0.000 0.004 0.003 0.000
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0.001 0.002 -0.000 4.292 -0.000 -0.001 8.004 -0.000
0.000 0.000 -0.000 -0.000 4.292 -0.000 -0.000 8.004
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0.002 0.003 -0.001 8.004 -0.000 -0.001 14.935 -0.000
0.000 0.000 -0.000 -0.000 8.004 -0.000 -0.000 14.935
total augmentation occupancy for first ion, spin component: 1
5.541 -2.069 -0.002 0.018 -0.002 0.004 -0.004 0.001
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0.001 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150
------------------------ 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 27985.34787-33377.93070 27434.36739 41.15879 -40.46242 -126.50364
Hartree 32419.42617-27106.60297 31441.08570 41.69108 -51.08473 -81.81857
E(xc) -1327.86870 -1329.35874 -1327.33808 0.06775 -0.00334 -0.18404
Local -64653.45688 56207.45923-63103.63454 -99.17902 98.10430 187.77538
n-local 896.14145 907.11557 909.78251 -2.84914 2.07723 0.46542
augment -26.01115 -17.78697 -25.80641 1.83867 -1.36452 4.84650
Kinetic 4558.65095 4553.03112 4507.62751 16.88118 -7.94588 14.14638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2136282 -19.5167973 -19.3592604 -0.3907052 -0.6793423 -1.2725742
in kB -2.4480044 -14.8670607 -14.7470559 -0.2976225 -0.5174939 -0.9693926
external PRESSURE = -10.6873737 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49869 7.77152 0.68493 0.000257 -0.001523 0.005141
6.50134 9.75242 4.81944 -0.002711 0.000881 -0.007198
0.75025 7.77095 2.09303 -0.000505 -0.003138 -0.005190
0.75289 9.70054 3.44566 -0.003515 -0.004948 0.006236
6.55072 13.70167 4.71864 -0.020886 -0.008642 0.000738
0.79147 13.60519 3.33634 0.012001 -0.023541 0.058293
6.50437 11.60217 0.70792 0.007496 -0.004916 -0.000222
6.47087 5.80051 4.79073 0.003000 0.003420 -0.005784
0.75939 11.60421 2.09134 0.006276 0.007857 -0.007674
0.72360 5.78358 3.40444 0.000928 0.002668 0.007102
2.63845 16.66575 5.66484 -0.405342 -0.702274 0.519675
6.49910 7.78717 6.11554 0.004775 -0.002656 0.006733
6.50703 9.70764 10.17658 0.000673 -0.001789 -0.007575
0.75171 7.79362 7.51555 0.003737 -0.005657 -0.007255
0.76004 9.76923 8.80038 -0.001359 -0.014502 0.017266
6.50804 13.59388 10.28980 -0.027052 0.000867 -0.066532
0.75142 13.68512 8.92732 0.052819 0.500469 -0.280891
6.51318 11.74963 6.09479 -0.003014 0.006658 0.005309
6.47112 5.78150 10.21702 0.004292 0.002401 -0.010102
0.75869 11.75684 7.50606 -0.008035 0.042381 0.025020
0.72389 5.80281 8.83188 0.002697 -0.002308 0.008177
2.66585 7.77077 0.68551 0.000571 -0.001267 0.004190
2.67207 9.74405 4.81480 -0.001590 0.011491 -0.005319
4.58231 7.77026 2.09095 0.001485 -0.001002 -0.004118
4.58867 9.70002 3.44266 -0.000900 -0.012008 0.013171
2.71689 13.65679 4.69791 0.033747 0.217934 0.116670
4.64102 13.61690 3.33717 -0.011049 -0.040280 0.039975
2.67918 11.59982 0.71575 -0.000347 0.002058 0.000474
2.64012 5.79672 4.79000 0.000755 0.004269 -0.007258
4.59716 11.61111 2.09991 0.004744 -0.020113 -0.031089
4.55560 5.78271 3.40239 0.001676 0.004506 0.007971
2.66674 7.78215 6.11571 0.003796 -0.002701 0.005325
2.67371 9.70761 10.17938 0.000827 0.002742 0.000189
4.58312 7.79034 7.51425 0.002387 -0.001709 -0.006859
4.59048 9.76183 8.80405 -0.001099 0.007170 0.006889
2.67130 13.58926 10.30092 -0.027244 -0.006594 -0.058559
4.57846 13.66626 8.92524 -0.033980 0.124344 -0.070664
2.67865 11.73097 6.10360 -0.006977 0.050899 0.003599
2.63862 5.78093 10.21787 0.005061 0.003200 -0.008611
4.59702 11.74693 7.50396 -0.000260 0.032222 0.015022
4.55486 5.80100 8.83257 0.003594 0.001172 0.007346
4.61555 16.69548 8.03042 0.059095 -0.354960 0.094510
2.75279 15.02574 5.63430 0.087292 0.088984 -0.183745
0.85626 14.92947 2.30054 -0.009868 0.049103 -0.029185
2.55590 4.50041 5.86739 0.002087 -0.005310 0.003379
0.63874 4.47542 2.34112 0.000080 -0.007195 -0.003378
2.76736 14.90885 0.49956 0.003721 0.027773 0.052231
0.88920 15.12532 8.09684 0.518442 -0.773582 0.248182
2.55474 4.47413 0.44547 0.001311 -0.006399 0.002369
0.64056 4.51293 7.74667 0.001224 -0.008901 -0.003169
6.48941 15.07372 5.64273 0.022252 0.040692 -0.011232
4.70663 14.91992 2.27743 -0.024017 0.047044 -0.010832
6.38710 4.50609 5.87033 0.000459 -0.005574 0.002282
4.47214 4.47409 2.33954 -0.000412 -0.004388 -0.001580
6.60740 14.92222 0.47899 -0.041179 0.044428 0.079433
4.53494 15.06496 8.04474 0.024885 -0.218548 0.110017
6.38794 4.47516 0.44517 0.000631 -0.004830 0.002277
4.47122 4.51090 7.74780 0.001058 -0.007019 -0.002941
0.09172 15.02578 1.64716 0.002021 -0.010386 0.002137
7.14776 4.42300 6.52261 0.002592 -0.000506 -0.000350
1.39744 4.38675 1.68927 0.002760 0.000282 -0.001685
2.00395 15.02647 1.15127 0.020931 -0.010509 -0.026229
0.20305 15.78996 7.95783 -0.534783 0.233988 0.076883
7.14569 4.38892 1.09883 0.002785 -0.000229 -0.001262
1.40192 4.42624 7.09593 0.001854 -0.001988 -0.000530
7.22000 15.72833 5.64774 -0.028908 -0.032090 -0.044006
3.93036 15.02522 1.63675 0.010782 -0.012220 0.023818
3.31559 4.41696 6.52040 0.004330 0.000703 -0.000324
5.23009 4.38645 1.68642 0.002099 0.001720 0.002014
5.84139 15.02565 1.13497 0.031923 0.011233 -0.028699
3.31361 4.38629 1.09740 0.001638 0.000967 0.000346
5.23240 4.42653 7.09637 0.003017 -0.002311 -0.000124
3.49740 18.39847 6.93781 0.074487 -0.726807 -0.029098
3.58205 17.33642 6.88044 -0.283165 0.534714 -0.094458
6.17019 17.05102 7.81725 0.111118 0.076500 -0.007137
2.89068 17.22043 4.20567 0.189117 0.201671 -0.371473
4.28259 17.24316 9.48865 0.008387 0.095166 0.150381
1.05961 16.95365 5.90961 -0.020311 0.079955 -0.111701
3.27779 20.07808 7.19909 0.130073 -0.003355 -0.148145
4.37886 19.71553 5.96743 0.018464 0.494142 -0.028589
-----------------------------------------------------------------------------------
total drift: -0.021069 -0.008758 -0.024913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2590480071 eV
energy without entropy= -444.2365231977 energy(sigma->0) = -444.25153974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.793
6 0.709 0.928 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.629 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.929 0.152 1.792
17 0.704 0.915 0.159 1.777
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.914 0.163 1.780
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.703 0.914 0.165 1.782
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.629 0.962 0.493 2.085
43 1.236 2.966 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 2.936 0.009 4.192
48 1.241 2.949 0.009 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.195
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 2.933 0.009 4.190
56 1.235 2.974 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
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 0.137 0.004 0.000 0.141
74 0.960 2.264 0.008 3.231
75 1.472 3.755 0.005 5.232
76 1.474 3.754 0.006 5.235
77 1.474 3.752 0.006 5.232
78 1.471 3.755 0.005 5.231
79 1.502 3.557 0.003 5.063
80 1.503 3.554 0.003 5.060
--------------------------------------------------
tot 61.81 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 850.699
User time (sec): 848.539
System time (sec): 2.160
Elapsed time (sec): 850.733
Maximum memory used (kb): 1617952.
Average memory used (kb): N/A
Minor page faults: 213031
Major page faults: 0
Voluntary context switches: 8719