iterations/neb0_image03_iter62_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:03:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.353 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.651- 74 1.07
74 0.449 0.684 0.644- 73 1.07 42 1.68 11 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.455 0.786 0.639-
80 0.582 0.766 0.513-
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)
0.848481710 0.307212070 0.063047180
0.848910810 0.385275940 0.444896630
0.098458690 0.307095800 0.193153440
0.098655630 0.383361580 0.318113720
0.856126000 0.540951880 0.436829720
0.103304920 0.537501620 0.307424570
0.850706970 0.458976910 0.064529390
0.845225880 0.229348650 0.442138100
0.099483920 0.458486590 0.193087330
0.095115020 0.228596100 0.314037570
0.332226170 0.657305070 0.528490290
0.848948060 0.307721210 0.564643880
0.849467270 0.383934370 0.939044170
0.099101420 0.308374610 0.693868660
0.099416950 0.386625250 0.812212780
0.850954060 0.537845340 0.949060720
0.102216490 0.541650320 0.824723270
0.850081080 0.463961640 0.562960750
0.845166870 0.228508160 0.942560780
0.099123160 0.465329570 0.693363500
0.095300330 0.229468880 0.814785350
0.348301170 0.307056700 0.063025690
0.348752120 0.385462300 0.444632670
0.598291940 0.307178810 0.193163940
0.599013670 0.383630270 0.317910100
0.353883890 0.539920240 0.434189730
0.606595470 0.538308540 0.308642100
0.350496190 0.458012850 0.067199510
0.345156400 0.229308450 0.442017370
0.601961920 0.459014600 0.193290820
0.595152200 0.228651040 0.314089570
0.348674880 0.307827220 0.564156760
0.349181000 0.383695600 0.939359520
0.598570610 0.307917860 0.693473900
0.599183410 0.385799780 0.812423000
0.350792490 0.536503710 0.952384420
0.598484210 0.539304640 0.824656540
0.348829730 0.463810550 0.563341090
0.345163820 0.228456360 0.942653840
0.599311010 0.464072930 0.692543380
0.595086220 0.229278220 0.814731980
0.596841000 0.658981700 0.743209720
0.353436030 0.592986780 0.522984570
0.110940060 0.589770620 0.211909100
0.334255970 0.178006220 0.541092070
0.083941620 0.176895370 0.216061860
0.362947020 0.588782760 0.047466120
0.125715760 0.598886600 0.753681780
0.334092460 0.176906660 0.041021410
0.084301890 0.178573240 0.714576850
0.854044040 0.593477590 0.527374670
0.614362330 0.590182610 0.212048620
0.834071890 0.178089170 0.541321590
0.584233740 0.176990130 0.215990450
0.861765050 0.590010660 0.044866580
0.593860460 0.594332910 0.743575040
0.834111350 0.176945500 0.040933550
0.584219110 0.178301680 0.714777480
0.011231750 0.593338610 0.151339240
0.933252490 0.174777010 0.601505110
0.182827190 0.173352300 0.155849030
0.262325280 0.593870810 0.106422390
0.027407190 0.622008900 0.736288880
0.933016100 0.173444360 0.101169230
0.183574940 0.175026990 0.654524340
0.938401610 0.622252460 0.518265050
0.513084840 0.594022550 0.152789680
0.433381610 0.174522630 0.601246140
0.683109040 0.173517570 0.155725400
0.761511320 0.594250900 0.104796000
0.432977010 0.173444010 0.101269110
0.683447780 0.174909330 0.654627050
0.437808460 0.725741980 0.650917380
0.449202480 0.683763380 0.644210530
0.797689530 0.674875860 0.718215620
0.365318400 0.679958120 0.393082930
0.560297780 0.679344600 0.880435750
0.124743740 0.667719120 0.546130120
0.455032200 0.785772550 0.639058560
0.581908310 0.765657830 0.512634630
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)
0.84848171 0.30721207 0.06304718
0.84891081 0.38527594 0.44489663
0.09845869 0.30709580 0.19315344
0.09865563 0.38336158 0.31811372
0.85612600 0.54095188 0.43682972
0.10330492 0.53750162 0.30742457
0.85070697 0.45897691 0.06452939
0.84522588 0.22934865 0.44213810
0.09948392 0.45848659 0.19308733
0.09511502 0.22859610 0.31403757
0.33222617 0.65730507 0.52849029
0.84894806 0.30772121 0.56464388
0.84946727 0.38393437 0.93904417
0.09910142 0.30837461 0.69386866
0.09941695 0.38662525 0.81221278
0.85095406 0.53784534 0.94906072
0.10221649 0.54165032 0.82472327
0.85008108 0.46396164 0.56296075
0.84516687 0.22850816 0.94256078
0.09912316 0.46532957 0.69336350
0.09530033 0.22946888 0.81478535
0.34830117 0.30705670 0.06302569
0.34875212 0.38546230 0.44463267
0.59829194 0.30717881 0.19316394
0.59901367 0.38363027 0.31791010
0.35388389 0.53992024 0.43418973
0.60659547 0.53830854 0.30864210
0.35049619 0.45801285 0.06719951
0.34515640 0.22930845 0.44201737
0.60196192 0.45901460 0.19329082
0.59515220 0.22865104 0.31408957
0.34867488 0.30782722 0.56415676
0.34918100 0.38369560 0.93935952
0.59857061 0.30791786 0.69347390
0.59918341 0.38579978 0.81242300
0.35079249 0.53650371 0.95238442
0.59848421 0.53930464 0.82465654
0.34882973 0.46381055 0.56334109
0.34516382 0.22845636 0.94265384
0.59931101 0.46407293 0.69254338
0.59508622 0.22927822 0.81473198
0.59684100 0.65898170 0.74320972
0.35343603 0.59298678 0.52298457
0.11094006 0.58977062 0.21190910
0.33425597 0.17800622 0.54109207
0.08394162 0.17689537 0.21606186
0.36294702 0.58878276 0.04746612
0.12571576 0.59888660 0.75368178
0.33409246 0.17690666 0.04102141
0.08430189 0.17857324 0.71457685
0.85404404 0.59347759 0.52737467
0.61436233 0.59018261 0.21204862
0.83407189 0.17808917 0.54132159
0.58423374 0.17699013 0.21599045
0.86176505 0.59001066 0.04486658
0.59386046 0.59433291 0.74357504
0.83411135 0.17694550 0.04093355
0.58421911 0.17830168 0.71477748
0.01123175 0.59333861 0.15133924
0.93325249 0.17477701 0.60150511
0.18282719 0.17335230 0.15584903
0.26232528 0.59387081 0.10642239
0.02740719 0.62200890 0.73628888
0.93301610 0.17344436 0.10116923
0.18357494 0.17502699 0.65452434
0.93840161 0.62225246 0.51826505
0.51308484 0.59402255 0.15278968
0.43338161 0.17452263 0.60124614
0.68310904 0.17351757 0.15572540
0.76151132 0.59425090 0.10479600
0.43297701 0.17344401 0.10126911
0.68344778 0.17490933 0.65462705
0.43780846 0.72574198 0.65091738
0.44920248 0.68376338 0.64421053
0.79768953 0.67487586 0.71821562
0.36531840 0.67995812 0.39308293
0.56029778 0.67934460 0.88043575
0.12474374 0.66771912 0.54613012
0.45503220 0.78577255 0.63905856
0.58190831 0.76565783 0.51263463
position of ions in cartesian coordinates (Angst):
6.50200019 7.78051433 0.68325868
6.50528843 9.75757551 4.82146045
0.75449879 7.77756965 2.09325405
0.75600796 9.70909205 3.44748109
6.56057915 13.70025550 4.73403725
0.79163593 13.61287353 3.33164000
6.51905258 11.62414102 0.69932178
6.47705044 5.80852978 4.79156555
0.76235523 11.61172308 2.09253760
0.72887591 5.78947055 3.40330680
2.54588236 16.64703966 5.72738668
6.50557388 7.79340891 6.11919253
6.50955264 9.72359864 10.17666582
0.75942409 7.80995705 7.51963507
0.76184203 9.79174841 8.80216107
6.52094606 13.62157865 10.28521778
0.78329518 13.71794433 8.93774051
6.51425632 11.75038529 6.10095202
6.47659824 5.78724336 10.21477624
0.75959069 11.78502976 7.51416052
0.73029596 5.81157475 8.83004068
2.66906670 7.77657940 0.68302579
2.67252237 9.76229530 4.81859985
4.58477097 7.77967198 2.09336784
4.59030165 9.71589694 3.44527441
2.71184764 13.67412798 4.70542699
4.64840175 13.63330975 3.34483468
2.68588735 11.59972504 0.72825856
2.64496801 5.80751167 4.79025716
4.61289439 11.62509556 2.09474287
4.56071082 5.79086197 3.40387033
2.67193047 7.79609374 6.11391349
2.67580892 9.71755150 10.18008335
4.58690644 7.79838931 7.51535696
4.59160239 9.77084239 8.80443928
2.68815793 13.58760026 10.32123758
4.58624435 13.65853717 8.93701733
2.67311710 11.74655875 6.10507386
2.64502487 5.78593146 10.21578475
4.59258020 11.75320384 7.50527267
4.56020521 5.80674606 8.82946230
4.57365227 16.68950233 8.05435697
2.70841564 15.01810179 5.66771976
0.85014477 14.93664868 2.29651401
2.56143692 4.50822113 5.86395545
0.64325303 4.48008752 2.34151855
2.78129931 14.91162994 0.51440268
0.96337244 15.16752181 8.16784541
2.56018393 4.48037345 0.44455969
0.64601381 4.52258159 7.74405511
6.54462488 15.03053214 5.71529642
4.70791997 14.94708282 2.29802603
6.39157630 4.51032194 5.86644281
4.47704157 4.48248743 2.34074466
6.60379175 14.94272798 0.48623079
4.55081209 15.05219415 8.05831604
6.39187869 4.48135712 0.44360752
4.47692946 4.51570401 7.74622939
0.08607002 15.02701230 1.64010269
7.15160716 4.42643751 6.51866727
1.40102304 4.39035502 1.68897646
2.01022485 15.04049091 1.15332711
0.21002404 15.75312180 7.97935403
7.14979568 4.39268655 1.09639725
1.40675312 4.43276855 7.09325045
7.19106538 15.75929025 5.61657310
3.93182044 15.04433391 1.65582149
3.32104662 4.41999503 6.51586074
5.23473288 4.39454068 1.68763665
5.83553740 15.05011714 1.13570150
3.31794613 4.39267769 1.09747968
5.23732868 4.42978867 7.09436354
3.35497001 18.38028653 7.05416089
3.44228352 17.31712811 6.98147701
6.11277464 17.09204101 7.78348941
2.79947143 17.22075534 4.25994191
4.29361792 17.20521721 9.54151114
0.95592375 16.91078798 5.91855410
3.48695725 19.90063276 6.92564377
4.45922157 19.39120333 5.55555477
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097771E+04 (-0.1159930E+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 = 22458.19507910
-Hartree energ DENC = -36641.84631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70758192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00952544
eigenvalues EBANDS = -528.38226632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.77095601 eV
energy without entropy = 2097.76143057 energy(sigma->0) = 2097.76778086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236523E+04 (-0.2145800E+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 = 22458.19507910
-Hartree energ DENC = -36641.84631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70758192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00408949
eigenvalues EBANDS = -2764.89969299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.75190661 eV
energy without entropy = -138.75599610 energy(sigma->0) = -138.75326978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249090E+03 (-0.3191599E+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 = 22458.19507910
-Hartree energ DENC = -36641.84631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70758192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03132211
eigenvalues EBANDS = -3089.77331635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.66094158 eV
energy without entropy = -463.62961947 energy(sigma->0) = -463.65050088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1315882E+02 (-0.1311377E+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 = 22458.19507910
-Hartree energ DENC = -36641.84631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70758192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02953970
eigenvalues EBANDS = -3102.93392359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81976640 eV
energy without entropy = -476.79022670 energy(sigma->0) = -476.80991983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4496632E+00 (-0.4494554E+00)
number of electron 325.9999972 magnetization
augmentation part 12.3300551 magnetization
Broyden mixing:
rms(total) = 0.43245E+01 rms(broyden)= 0.43214E+01
rms(prec ) = 0.45271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -36641.84631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70758192
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02950366
eigenvalues EBANDS = -3103.38362281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26942958 eV
energy without entropy = -477.23992592 energy(sigma->0) = -477.25959503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2356428E+02 (-0.1482430E+02)
number of electron 325.9999960 magnetization
augmentation part 7.8932347 magnetization
Broyden mixing:
rms(total) = 0.41906E+01 rms(broyden)= 0.41885E+01
rms(prec ) = 0.45961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37032.54770499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85381516
PAW double counting = 19949.77862123 -19281.30292252
entropy T*S EENTRO = 0.01880283
eigenvalues EBANDS = -2709.58270990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.70514488 eV
energy without entropy = -453.72394771 energy(sigma->0) = -453.71141249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7489860E-01 (-0.8307310E+01)
number of electron 325.9999999 magnetization
augmentation part 9.6028537 magnetization
Broyden mixing:
rms(total) = 0.21858E+01 rms(broyden)= 0.21827E+01
rms(prec ) = 0.23230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
1.1578 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37066.74976755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40486461
PAW double counting = 23464.19654029 -22793.80350355
entropy T*S EENTRO = -0.02057475
eigenvalues EBANDS = -2675.73475863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.63024628 eV
energy without entropy = -453.60967153 energy(sigma->0) = -453.62338803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6593509E+01 (-0.9801089E+00)
number of electron 325.9999998 magnetization
augmentation part 9.6425518 magnetization
Broyden mixing:
rms(total) = 0.13631E+01 rms(broyden)= 0.13630E+01
rms(prec ) = 0.14983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
0.3980 0.9502 1.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37114.93353931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22344511
PAW double counting = 29007.50433622 -28338.06413809
entropy T*S EENTRO = -0.01665956
eigenvalues EBANDS = -2624.82713491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.03673725 eV
energy without entropy = -447.02007769 energy(sigma->0) = -447.03118406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1582149E+00 (-0.2395540E+01)
number of electron 325.9999987 magnetization
augmentation part 8.8341856 magnetization
Broyden mixing:
rms(total) = 0.11883E+01 rms(broyden)= 0.11782E+01
rms(prec ) = 0.12387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
1.9671 0.9659 0.3847 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37141.36106259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54301075
PAW double counting = 34808.97867110 -34140.66587067
entropy T*S EENTRO = 0.04874508
eigenvalues EBANDS = -2603.81539914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19495217 eV
energy without entropy = -447.24369725 energy(sigma->0) = -447.21120053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8169255E+00 (-0.3341955E+00)
number of electron 325.9999995 magnetization
augmentation part 8.7929882 magnetization
Broyden mixing:
rms(total) = 0.10937E+01 rms(broyden)= 0.10931E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
1.8839 0.9670 0.3978 0.5274 0.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37142.11853405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55924337
PAW double counting = 34888.23354603 -34219.66517648
entropy T*S EENTRO = 0.02698243
eigenvalues EBANDS = -2602.49104131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37802669 eV
energy without entropy = -446.40500913 energy(sigma->0) = -446.38702084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8884628E+00 (-0.5999627E-01)
number of electron 325.9999987 magnetization
augmentation part 8.8609475 magnetization
Broyden mixing:
rms(total) = 0.91254E+00 rms(broyden)= 0.91223E+00
rms(prec ) = 0.96648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
1.3592 1.3592 1.4555 0.8834 0.4300 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37141.02367840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18973862
PAW double counting = 34430.13935640 -33761.18862429
entropy T*S EENTRO = 0.00722571
eigenvalues EBANDS = -2602.69053521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48956387 eV
energy without entropy = -445.49678958 energy(sigma->0) = -445.49197244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5925745E-01 (-0.8132764E+00)
number of electron 325.9999997 magnetization
augmentation part 9.6779389 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.2467 0.8702 0.8702 0.9754 0.9754 0.3859 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37147.93944410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29683952
PAW double counting = 33352.15209789 -32682.34381847
entropy T*S EENTRO = -0.00877654
eigenvalues EBANDS = -2595.66415802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43030642 eV
energy without entropy = -445.42152988 energy(sigma->0) = -445.42738090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1047703E+01 (-0.1321438E+00)
number of electron 325.9999999 magnetization
augmentation part 8.9575161 magnetization
Broyden mixing:
rms(total) = 0.55324E+00 rms(broyden)= 0.53674E+00
rms(prec ) = 0.58540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
2.3420 0.9990 0.9990 0.7967 0.7967 0.4309 0.4111 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37149.27753262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90753415
PAW double counting = 34619.58549511 -33950.11209401
entropy T*S EENTRO = 0.01934136
eigenvalues EBANDS = -2594.58230033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38260304 eV
energy without entropy = -444.40194440 energy(sigma->0) = -444.38905016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1812270E+00 (-0.2621572E-01)
number of electron 325.9999997 magnetization
augmentation part 9.0702381 magnetization
Broyden mixing:
rms(total) = 0.21565E+00 rms(broyden)= 0.21550E+00
rms(prec ) = 0.23198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
2.3272 1.2644 1.2644 0.9741 0.6150 0.6150 0.5415 0.3761 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37153.09998478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90788396
PAW double counting = 34613.76352077 -33944.25201479
entropy T*S EENTRO = -0.02596910
eigenvalues EBANDS = -2590.57176540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20137603 eV
energy without entropy = -444.17540693 energy(sigma->0) = -444.19271966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1425709E-01 (-0.6616378E-02)
number of electron 325.9999996 magnetization
augmentation part 9.1485584 magnetization
Broyden mixing:
rms(total) = 0.94234E-01 rms(broyden)= 0.92788E-01
rms(prec ) = 0.95679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
2.4664 1.5083 1.5083 1.0389 1.0389 0.6591 0.6591 0.5357 0.3741 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37156.04150967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91216244
PAW double counting = 34636.70955390 -33967.13639990
entropy T*S EENTRO = -0.02803294
eigenvalues EBANDS = -2587.67984607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18711894 eV
energy without entropy = -444.15908600 energy(sigma->0) = -444.17777463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3570315E-01 (-0.3508329E-02)
number of electron 325.9999997 magnetization
augmentation part 9.2306324 magnetization
Broyden mixing:
rms(total) = 0.17552E+00 rms(broyden)= 0.17404E+00
rms(prec ) = 0.19345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.4601 1.9512 1.2146 1.2146 1.1260 0.9377 0.6146 0.6146 0.5065 0.3720
0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37161.68427519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08929171
PAW double counting = 34762.69896785 -34093.10165213
entropy T*S EENTRO = -0.05787425
eigenvalues EBANDS = -2582.24423339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22282209 eV
energy without entropy = -444.16494785 energy(sigma->0) = -444.20353068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9932292E-02 (-0.1062585E-02)
number of electron 325.9999997 magnetization
augmentation part 9.1690855 magnetization
Broyden mixing:
rms(total) = 0.53634E-01 rms(broyden)= 0.52779E-01
rms(prec ) = 0.57473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
2.3493 1.7702 1.7702 1.1486 1.1486 0.8772 0.8772 0.6281 0.6281 0.5149
0.3724 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37162.85978688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16482209
PAW double counting = 34793.36763161 -34123.77017537
entropy T*S EENTRO = -0.03844328
eigenvalues EBANDS = -2581.15389126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21288980 eV
energy without entropy = -444.17444652 energy(sigma->0) = -444.20007537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5979695E-02 (-0.3246627E-03)
number of electron 325.9999997 magnetization
augmentation part 9.1821169 magnetization
Broyden mixing:
rms(total) = 0.70774E-01 rms(broyden)= 0.70759E-01
rms(prec ) = 0.78493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.4007 2.4007 1.7674 1.2640 1.2640 0.9832 0.9832 0.6294 0.6294 0.7742
0.5056 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37163.61083136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17553191
PAW double counting = 34795.28821382 -34125.69147143
entropy T*S EENTRO = -0.04275632
eigenvalues EBANDS = -2580.41450940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21886949 eV
energy without entropy = -444.17611317 energy(sigma->0) = -444.20461739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1126637E-02 (-0.4048045E-03)
number of electron 325.9999997 magnetization
augmentation part 9.1484333 magnetization
Broyden mixing:
rms(total) = 0.14559E-01 rms(broyden)= 0.12541E-01
rms(prec ) = 0.13706E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.7817 1.9607 1.9607 1.2025 1.2025 1.1570 1.1570 0.6303 0.6303 0.7208
0.7208 0.5016 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37164.99675441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23925881
PAW double counting = 34816.84723740 -34147.26754924
entropy T*S EENTRO = -0.03046475
eigenvalues EBANDS = -2579.08642396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21774286 eV
energy without entropy = -444.18727810 energy(sigma->0) = -444.20758794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2990814E-02 (-0.1115951E-03)
number of electron 325.9999997 magnetization
augmentation part 9.1450642 magnetization
Broyden mixing:
rms(total) = 0.16975E-01 rms(broyden)= 0.16824E-01
rms(prec ) = 0.18498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.8655 2.2330 1.2661 1.2661 1.4102 1.2004 1.2004 0.9233 0.9233 0.6270
0.6270 0.3722 0.3722 0.5048 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37165.48470592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25958946
PAW double counting = 34830.26332848 -34160.68993684
entropy T*S EENTRO = -0.02919850
eigenvalues EBANDS = -2578.61676364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22073367 eV
energy without entropy = -444.19153517 energy(sigma->0) = -444.21100084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6107785E-03 (-0.4437775E-04)
number of electron 325.9999997 magnetization
augmentation part 9.1573689 magnetization
Broyden mixing:
rms(total) = 0.14007E-01 rms(broyden)= 0.13792E-01
rms(prec ) = 0.15689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.8550 2.0357 2.0357 1.3109 1.3109 1.1278 1.1278 0.9278 0.9278 0.6280
0.6280 0.7492 0.7492 0.5047 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37165.90223022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26101811
PAW double counting = 34828.52381047 -34158.95166929
entropy T*S EENTRO = -0.03378563
eigenvalues EBANDS = -2578.19544120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22134445 eV
energy without entropy = -444.18755882 energy(sigma->0) = -444.21008257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6116651E-03 (-0.1202205E-04)
number of electron 325.9999997 magnetization
augmentation part 9.1507771 magnetization
Broyden mixing:
rms(total) = 0.34501E-02 rms(broyden)= 0.32657E-02
rms(prec ) = 0.42981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
3.8068 2.5771 2.5771 1.2341 1.2341 1.2581 1.2581 1.2204 0.6284 0.6284
0.9110 0.9110 0.7321 0.7321 0.3722 0.3722 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37166.13719814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26769548
PAW double counting = 34833.03743479 -34163.47155128
entropy T*S EENTRO = -0.03124478
eigenvalues EBANDS = -2577.96404549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22195612 eV
energy without entropy = -444.19071134 energy(sigma->0) = -444.21154119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2481763E-02 (-0.6575679E-04)
number of electron 325.9999997 magnetization
augmentation part 9.1519047 magnetization
Broyden mixing:
rms(total) = 0.43921E-02 rms(broyden)= 0.43861E-02
rms(prec ) = 0.49011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
3.8483 2.7586 2.2022 1.4494 1.2375 1.2375 1.2238 1.2238 0.6283 0.6283
0.8902 0.8902 0.7517 0.7517 0.3722 0.3722 0.5063 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.44827016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28952440
PAW double counting = 34838.33442633 -34168.78023384
entropy T*S EENTRO = -0.03167269
eigenvalues EBANDS = -2576.66516521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22443788 eV
energy without entropy = -444.19276519 energy(sigma->0) = -444.21388031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1062370E-03 (-0.9159801E-05)
number of electron 325.9999997 magnetization
augmentation part 9.1523229 magnetization
Broyden mixing:
rms(total) = 0.38113E-02 rms(broyden)= 0.38110E-02
rms(prec ) = 0.41971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
4.1456 2.7045 2.2855 1.3323 1.3323 1.2800 1.0809 1.0809 0.9344 0.9344
0.6278 0.6278 0.7919 0.7919 0.3722 0.3722 0.5058 0.6731 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.49765802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28612685
PAW double counting = 34836.53851111 -34166.98312676
entropy T*S EENTRO = -0.03164065
eigenvalues EBANDS = -2576.61370995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22454412 eV
energy without entropy = -444.19290347 energy(sigma->0) = -444.21399723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2166559E-03 (-0.2542289E-05)
number of electron 325.9999997 magnetization
augmentation part 9.1495596 magnetization
Broyden mixing:
rms(total) = 0.40835E-02 rms(broyden)= 0.40301E-02
rms(prec ) = 0.45061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
4.9668 2.7859 2.0135 1.8130 1.3946 1.3946 1.0881 1.0881 1.1002 1.1002
0.6283 0.6283 0.9070 0.9070 0.3722 0.3722 0.5057 0.7182 0.6780 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.63124691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28868753
PAW double counting = 34840.41425091 -34170.85921500
entropy T*S EENTRO = -0.03060540
eigenvalues EBANDS = -2576.48358520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22476077 eV
energy without entropy = -444.19415537 energy(sigma->0) = -444.21455897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2498697E-03 (-0.4873927E-05)
number of electron 325.9999997 magnetization
augmentation part 9.1503199 magnetization
Broyden mixing:
rms(total) = 0.23396E-02 rms(broyden)= 0.23390E-02
rms(prec ) = 0.25811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
5.2846 2.7122 2.1185 2.1185 1.4373 1.4373 1.1517 1.1517 1.0501 1.0501
0.6283 0.6283 0.3722 0.3722 0.9139 0.9139 0.5058 0.8008 0.8008 0.6974
0.6974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.77512582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28663958
PAW double counting = 34841.58811073 -34172.03106955
entropy T*S EENTRO = -0.03094236
eigenvalues EBANDS = -2576.33957652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22501064 eV
energy without entropy = -444.19406828 energy(sigma->0) = -444.21469652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7602185E-04 (-0.1597616E-05)
number of electron 325.9999997 magnetization
augmentation part 9.1505202 magnetization
Broyden mixing:
rms(total) = 0.18322E-02 rms(broyden)= 0.18312E-02
rms(prec ) = 0.20018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
6.0224 2.6961 2.4804 2.4804 1.3162 1.3162 1.0395 1.0395 1.3052 1.3052
0.6283 0.6283 0.9614 0.9614 0.8972 0.8972 0.3722 0.3722 0.5058 0.7277
0.6881 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.81348212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28511051
PAW double counting = 34840.97216163 -34171.41376597
entropy T*S EENTRO = -0.03105115
eigenvalues EBANDS = -2576.30101287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22508666 eV
energy without entropy = -444.19403551 energy(sigma->0) = -444.21473628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5752014E-04 (-0.9351036E-06)
number of electron 325.9999997 magnetization
augmentation part 9.1517072 magnetization
Broyden mixing:
rms(total) = 0.11047E-02 rms(broyden)= 0.10716E-02
rms(prec ) = 0.11865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
6.4750 3.0344 2.1955 2.1590 2.1590 1.3534 1.3534 1.0450 1.0450 1.0877
1.0877 0.6283 0.6283 0.3722 0.3722 0.8994 0.8994 0.9084 0.9084 0.5058
0.7943 0.6799 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.84816866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28293529
PAW double counting = 34839.47451163 -34169.91473196
entropy T*S EENTRO = -0.03147984
eigenvalues EBANDS = -2576.26516394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22514418 eV
energy without entropy = -444.19366434 energy(sigma->0) = -444.21465090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2834662E-04 (-0.3864414E-06)
number of electron 325.9999997 magnetization
augmentation part 9.1519315 magnetization
Broyden mixing:
rms(total) = 0.14562E-02 rms(broyden)= 0.14528E-02
rms(prec ) = 0.16166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
6.9127 2.9388 2.5846 2.2997 2.2997 1.3595 1.3595 1.2351 1.2351 1.0884
1.0884 0.6283 0.6283 0.3722 0.3722 0.9790 0.9790 0.8698 0.8698 0.8785
0.5058 0.6835 0.6835 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.86637270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28243681
PAW double counting = 34838.46798857 -34168.90796529
entropy T*S EENTRO = -0.03154304
eigenvalues EBANDS = -2576.24667019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22517253 eV
energy without entropy = -444.19362949 energy(sigma->0) = -444.21465818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2129289E-04 (-0.2847345E-06)
number of electron 325.9999997 magnetization
augmentation part 9.1514546 magnetization
Broyden mixing:
rms(total) = 0.38870E-03 rms(broyden)= 0.37559E-03
rms(prec ) = 0.42048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
7.1672 3.1945 2.6817 2.1370 2.1370 1.4912 1.4912 1.0786 1.0786 1.1958
1.1958 1.0779 1.0779 0.6283 0.6283 0.3722 0.3722 0.9125 0.9125 0.5058
0.8273 0.8273 0.7515 0.6839 0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.88853475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28274655
PAW double counting = 34838.07232691 -34168.51221980
entropy T*S EENTRO = -0.03134852
eigenvalues EBANDS = -2576.22511752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22519382 eV
energy without entropy = -444.19384531 energy(sigma->0) = -444.21474432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1331845E-04 (-0.8389549E-07)
number of electron 325.9999997 magnetization
augmentation part 9.1514979 magnetization
Broyden mixing:
rms(total) = 0.39754E-03 rms(broyden)= 0.39733E-03
rms(prec ) = 0.44747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
7.2828 3.5354 2.6113 2.0874 2.0874 1.6003 1.6003 1.2337 1.2337 1.1527
1.1527 1.1246 1.1246 0.6283 0.6283 0.3722 0.3722 0.9195 0.9195 0.8484
0.8484 0.5058 0.6836 0.6836 0.7218 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.89358604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28226267
PAW double counting = 34837.58225672 -34168.02187474
entropy T*S EENTRO = -0.03136551
eigenvalues EBANDS = -2576.21985354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22520714 eV
energy without entropy = -444.19384163 energy(sigma->0) = -444.21475197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7787865E-05 (-0.8308454E-07)
number of electron 325.9999997 magnetization
augmentation part 9.1514979 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.19507910
-Hartree energ DENC = -37167.89468013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28190612
PAW double counting = 34837.18844340 -34167.62796030
entropy T*S EENTRO = -0.03132533
eigenvalues EBANDS = -2576.21855199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22521493 eV
energy without entropy = -444.19388960 energy(sigma->0) = -444.21477315
--------------------------------------------------------------------------------------------------------
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 -89.7126 2 -89.7391 3 -89.7088 4 -89.7147 5 -89.8353
6 -89.8555 7 -89.5760 8 -90.0540 9 -89.5761 10 -90.0471
11 -90.3877 12 -89.6801 13 -89.7202 14 -89.6917 15 -89.7608
16 -89.8246 17 -89.8096 18 -89.6882 19 -90.0484 20 -89.6950
21 -90.0559 22 -89.7046 23 -89.7539 24 -89.7096 25 -89.7133
26 -89.9611 27 -89.8444 28 -89.5455 29 -90.0576 30 -89.5726
31 -90.0468 32 -89.6893 33 -89.7166 34 -89.6878 35 -89.7579
36 -89.7696 37 -89.9215 38 -89.7074 39 -90.0418 40 -89.7199
41 -90.0536 42 -90.3063 43 -76.5028 44 -76.6639 45 -76.8414
46 -76.8457 47 -76.5918 48 -76.3723 49 -76.8419 50 -76.8437
51 -76.3487 52 -76.6164 53 -76.8363 54 -76.8433 55 -76.6522
56 -76.4377 57 -76.8479 58 -76.8373 59 -39.8491 60 -40.1519
61 -40.1832 62 -39.8109 63 -40.3052 64 -40.1824 65 -40.1532
66 -40.1715 67 -39.7749 68 -40.1582 69 -40.1793 70 -39.8118
71 -40.1797 72 -40.1480 73 -37.8728 74 -68.0417 75 -80.6276
76 -80.4140 77 -80.4136 78 -80.8711 79 -79.3203 80 -78.8885
E-fermi : -0.7355 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1493 2.00000
2 -24.9586 2.00000
3 -24.4656 2.00000
4 -24.4068 2.00000
5 -22.9579 2.00000
6 -21.5809 2.00000
7 -21.5376 2.00000
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10 -21.0503 2.00000
11 -21.0475 2.00000
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14 -20.8468 2.00000
15 -20.7137 2.00000
16 -20.6864 2.00000
17 -20.6169 2.00000
18 -20.6119 2.00000
19 -20.5708 2.00000
20 -20.5508 2.00000
21 -20.4660 2.00000
22 -20.2891 2.00000
23 -16.0784 2.00000
24 -12.2215 2.00000
25 -11.5437 2.00000
26 -11.2236 2.00000
27 -11.1472 2.00000
28 -10.8038 2.00000
29 -10.7925 2.00000
30 -10.5945 2.00000
31 -10.4807 2.00000
32 -10.3042 2.00000
33 -10.2700 2.00000
34 -10.1766 2.00000
35 -10.1598 2.00000
36 -10.0775 2.00000
37 -10.0525 2.00000
38 -9.9377 2.00000
39 -9.9162 2.00000
40 -9.8967 2.00000
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50 -8.7480 2.00000
51 -8.7079 2.00000
52 -8.5727 2.00000
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55 -8.2048 2.00000
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63 -7.4371 2.00000
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66 -6.9457 2.00000
67 -6.9382 2.00000
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70 -6.8009 2.00000
71 -6.7623 2.00000
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73 -6.6596 2.00000
74 -6.6440 2.00000
75 -6.5916 2.00000
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78 -6.2468 2.00000
79 -6.1736 2.00000
80 -6.1040 2.00000
81 -5.8837 2.00000
82 -5.7347 2.00000
83 -5.6753 2.00000
84 -5.6346 2.00000
85 -5.5911 2.00000
86 -5.5701 2.00000
87 -5.5164 2.00000
88 -5.5056 2.00000
89 -5.4314 2.00000
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91 -5.3836 2.00000
92 -5.2280 2.00000
93 -5.2226 2.00000
94 -5.0740 2.00000
95 -5.0175 2.00000
96 -4.9345 2.00000
97 -4.8744 2.00000
98 -4.8657 2.00000
99 -4.8597 2.00000
100 -4.8235 2.00000
101 -4.7386 2.00000
102 -4.6579 2.00000
103 -4.6420 2.00000
104 -4.5827 2.00000
105 -4.5715 2.00000
106 -4.5522 2.00000
107 -4.5054 2.00000
108 -4.4962 2.00000
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111 -4.3953 2.00000
112 -4.3559 2.00000
113 -4.3018 2.00000
114 -4.2821 2.00000
115 -4.2698 2.00000
116 -4.2353 2.00000
117 -4.0905 2.00000
118 -4.0635 2.00000
119 -3.9832 2.00000
120 -3.9768 2.00000
121 -3.9349 2.00000
122 -3.9283 2.00000
123 -3.8547 2.00000
124 -3.6250 2.00000
125 -3.5985 2.00000
126 -3.5828 2.00000
127 -3.5646 2.00000
128 -3.4748 2.00000
129 -3.4432 2.00000
130 -3.4040 2.00000
131 -3.3659 2.00000
132 -3.3467 2.00000
133 -3.3170 2.00000
134 -3.3101 2.00000
135 -3.2058 2.00000
136 -3.0535 2.00000
137 -3.0134 2.00000
138 -2.5182 2.00000
139 -2.4919 2.00000
140 -2.4193 2.00000
141 -2.3243 2.00000
142 -2.2842 2.00000
143 -2.1911 2.00000
144 -2.1904 2.00000
145 -2.1779 2.00000
146 -2.1539 2.00000
147 -2.1086 2.00000
148 -2.1056 2.00000
149 -2.0816 2.00000
150 -2.0284 2.00000
151 -1.9848 2.00000
152 -1.9311 2.00000
153 -1.9154 2.00000
154 -1.8283 2.00000
155 -1.8100 2.00000
156 -1.6938 2.00000
157 -1.6464 2.00000
158 -1.6028 2.00000
159 -1.5116 2.00000
160 -1.3131 2.00035
161 -1.0610 2.04363
162 -0.8373 1.74998
163 -0.6834 0.57467
164 -0.5211 -0.06215
165 0.4455 -0.00000
166 0.7672 -0.00000
167 0.7717 -0.00000
168 0.8407 -0.00000
169 0.8428 -0.00000
170 0.8487 -0.00000
171 1.0200 -0.00000
172 1.0458 -0.00000
173 1.0832 -0.00000
174 1.1334 -0.00000
175 1.1923 -0.00000
176 1.3449 -0.00000
177 1.3596 -0.00000
178 1.5049 -0.00000
179 1.6926 -0.00000
180 1.7160 -0.00000
181 1.8354 -0.00000
182 1.8374 -0.00000
183 2.2003 -0.00000
184 2.2149 -0.00000
185 2.2814 -0.00000
186 2.3591 -0.00000
187 2.3695 -0.00000
188 2.4123 -0.00000
189 2.5340 -0.00000
190 2.5780 -0.00000
191 2.6003 -0.00000
192 2.6226 -0.00000
193 2.6489 -0.00000
194 2.6847 -0.00000
195 2.6869 -0.00000
196 2.9455 -0.00000
197 2.9523 -0.00000
198 3.0222 -0.00000
199 3.1179 -0.00000
200 3.2838 -0.00000
201 3.3113 -0.00000
202 3.3177 -0.00000
203 3.3316 -0.00000
204 3.3429 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1480 2.00000
2 -24.9586 2.00000
3 -24.4650 2.00000
4 -24.4063 2.00000
5 -22.9576 2.00000
6 -21.4241 2.00000
7 -21.4220 2.00000
8 -21.3911 2.00000
9 -21.3888 2.00000
10 -21.2884 2.00000
11 -21.2524 2.00000
12 -20.7322 2.00000
13 -20.7304 2.00000
14 -20.7056 2.00000
15 -20.6920 2.00000
16 -20.6899 2.00000
17 -20.6853 2.00000
18 -20.6337 2.00000
19 -20.5659 2.00000
20 -20.4769 2.00000
21 -20.4659 2.00000
22 -20.4205 2.00000
23 -16.0779 2.00000
24 -11.6946 2.00000
25 -11.6865 2.00000
26 -11.0755 2.00000
27 -11.0517 2.00000
28 -10.8415 2.00000
29 -10.8007 2.00000
30 -10.6901 2.00000
31 -10.6774 2.00000
32 -10.6013 2.00000
33 -10.4900 2.00000
34 -10.4219 2.00000
35 -10.3718 2.00000
36 -10.2123 2.00000
37 -10.1631 2.00000
38 -10.1483 2.00000
39 -10.1029 2.00000
40 -9.6205 2.00000
41 -9.5908 2.00000
42 -9.5407 2.00000
43 -9.4633 2.00000
44 -9.4228 2.00000
45 -9.3319 2.00000
46 -9.2632 2.00000
47 -9.2596 2.00000
48 -9.2023 2.00000
49 -9.1635 2.00000
50 -8.5752 2.00000
51 -8.5407 2.00000
52 -8.5136 2.00000
53 -8.3176 2.00000
54 -8.3147 2.00000
55 -8.2316 2.00000
56 -8.1415 2.00000
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58 -7.8427 2.00000
59 -7.6438 2.00000
60 -7.4106 2.00000
61 -7.4007 2.00000
62 -7.3470 2.00000
63 -7.3266 2.00000
64 -7.2189 2.00000
65 -7.2052 2.00000
66 -6.9892 2.00000
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68 -6.8035 2.00000
69 -6.7393 2.00000
70 -6.6821 2.00000
71 -6.5665 2.00000
72 -6.4968 2.00000
73 -6.4860 2.00000
74 -6.3745 2.00000
75 -6.2301 2.00000
76 -5.9624 2.00000
77 -5.8961 2.00000
78 -5.8533 2.00000
79 -5.8124 2.00000
80 -5.7598 2.00000
81 -5.7352 2.00000
82 -5.6934 2.00000
83 -5.6355 2.00000
84 -5.5456 2.00000
85 -5.5249 2.00000
86 -5.4615 2.00000
87 -5.4138 2.00000
88 -5.3778 2.00000
89 -5.3231 2.00000
90 -5.3023 2.00000
91 -5.2596 2.00000
92 -5.2416 2.00000
93 -5.2075 2.00000
94 -5.1492 2.00000
95 -5.1112 2.00000
96 -5.0580 2.00000
97 -5.0138 2.00000
98 -4.8715 2.00000
99 -4.8635 2.00000
100 -4.8395 2.00000
101 -4.8203 2.00000
102 -4.7789 2.00000
103 -4.7698 2.00000
104 -4.7507 2.00000
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106 -4.6750 2.00000
107 -4.5570 2.00000
108 -4.5404 2.00000
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110 -4.4270 2.00000
111 -4.4233 2.00000
112 -4.3830 2.00000
113 -4.3479 2.00000
114 -4.3159 2.00000
115 -4.2156 2.00000
116 -4.1966 2.00000
117 -4.1651 2.00000
118 -4.1407 2.00000
119 -4.0770 2.00000
120 -4.0469 2.00000
121 -3.9404 2.00000
122 -3.9182 2.00000
123 -3.8361 2.00000
124 -3.8093 2.00000
125 -3.7631 2.00000
126 -3.7092 2.00000
127 -3.6919 2.00000
128 -3.6726 2.00000
129 -3.5495 2.00000
130 -3.5054 2.00000
131 -3.4467 2.00000
132 -3.3384 2.00000
133 -3.2879 2.00000
134 -3.2387 2.00000
135 -3.2041 2.00000
136 -3.1761 2.00000
137 -3.1177 2.00000
138 -3.1096 2.00000
139 -2.9617 2.00000
140 -2.9436 2.00000
141 -2.9341 2.00000
142 -2.8874 2.00000
143 -2.7639 2.00000
144 -2.7324 2.00000
145 -2.5563 2.00000
146 -2.4814 2.00000
147 -2.2796 2.00000
148 -2.1970 2.00000
149 -2.1925 2.00000
150 -2.0800 2.00000
151 -2.0785 2.00000
152 -2.0310 2.00000
153 -2.0207 2.00000
154 -1.9128 2.00000
155 -1.9042 2.00000
156 -1.9001 2.00000
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158 -1.7881 2.00000
159 -1.7430 2.00000
160 -1.7071 2.00000
161 -1.6475 2.00000
162 -1.5692 2.00000
163 -1.5352 2.00000
164 -0.6825 0.56813
165 0.5107 -0.00000
166 0.5217 -0.00000
167 0.9833 -0.00000
168 0.9862 -0.00000
169 1.6843 -0.00000
170 1.7073 -0.00000
171 1.7489 -0.00000
172 1.7519 -0.00000
173 1.7697 -0.00000
174 1.7896 -0.00000
175 1.9232 -0.00000
176 1.9346 -0.00000
177 2.1258 -0.00000
178 2.1366 -0.00000
179 2.3315 -0.00000
180 2.3373 -0.00000
181 2.3911 -0.00000
182 2.4039 -0.00000
183 2.5021 -0.00000
184 2.5113 -0.00000
185 2.5186 -0.00000
186 2.5308 -0.00000
187 2.5484 -0.00000
188 2.5608 -0.00000
189 2.7384 -0.00000
190 2.7444 -0.00000
191 2.7748 -0.00000
192 2.7863 -0.00000
193 2.9399 -0.00000
194 2.9745 -0.00000
195 3.4700 -0.00000
196 3.4784 -0.00000
197 3.5548 -0.00000
198 3.5619 -0.00000
199 3.6328 -0.00000
200 3.6371 -0.00000
201 3.6563 -0.00000
202 3.6610 -0.00000
203 3.7549 -0.00000
204 3.7705 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1486 2.00000
2 -24.9581 2.00000
3 -24.4654 2.00000
4 -24.4065 2.00000
5 -22.9576 2.00000
6 -21.5641 2.00000
7 -21.5552 2.00000
8 -21.4443 2.00000
9 -21.0502 2.00000
10 -21.0499 2.00000
11 -21.0479 2.00000
12 -21.0443 2.00000
13 -20.8644 2.00000
14 -20.8467 2.00000
15 -20.7174 2.00000
16 -20.6857 2.00000
17 -20.6144 2.00000
18 -20.5899 2.00000
19 -20.5715 2.00000
20 -20.5711 2.00000
21 -20.4601 2.00000
22 -20.2922 2.00000
23 -16.0784 2.00000
24 -11.9710 2.00000
25 -11.9429 2.00000
26 -11.3309 2.00000
27 -11.2938 2.00000
28 -10.6934 2.00000
29 -10.6397 2.00000
30 -10.3241 2.00000
31 -10.2378 2.00000
32 -10.1958 2.00000
33 -10.1929 2.00000
34 -10.1269 2.00000
35 -10.0598 2.00000
36 -10.0242 2.00000
37 -10.0111 2.00000
38 -9.9902 2.00000
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50 -8.7191 2.00000
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56 -8.1323 2.00000
57 -8.1249 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28409.02281-33880.18242 27929.28914 134.21448 -133.52992 -101.60581
Hartree 32847.40168-27597.37331 31917.84057 116.86454 -134.95226 -69.52828
E(xc) -1327.79454 -1329.23005 -1327.25468 0.14844 -0.04361 -0.14783
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Kinetic 4562.38648 4552.12856 4504.02758 17.76842 -10.34445 11.31680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0943901 -17.9455115 -20.2763765 -0.0270567 -1.3986848 -1.0701626
in kB -3.1189311 -13.6701225 -15.4456757 -0.0206107 -1.0654582 -0.8152041
external PRESSURE = -10.7449098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.656E+01 -.117E-03 0.785E-03 -.498E-03
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0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.105E-03 0.439E-03 -.109E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.603E+01 -.107E-03 0.794E-03 0.363E-03
0.434E+02 -.309E+03 0.436E+02 -.693E+02 0.307E+03 -.200E+02 0.258E+02 0.123E+01 -.236E+02 0.919E-04 -.232E-02 -.176E-03
-.466E+02 -.444E+03 -.247E+02 0.687E+02 0.466E+03 0.308E+02 -.221E+02 -.214E+02 -.606E+01 -.745E-04 -.265E-02 0.131E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.119E-03 0.112E-02 0.234E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.652E+01 -.125E-03 0.765E-03 -.490E-03
-.455E+02 -.452E+03 0.608E+01 0.678E+02 0.473E+03 -.124E+02 -.224E+02 -.210E+02 0.635E+01 -.158E-03 -.268E-02 -.340E-03
-.485E+01 -.202E+03 -.102E+02 0.352E+01 0.197E+03 -.724E+01 0.132E+01 0.495E+01 0.175E+02 0.144E-03 -.227E-02 0.524E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.124E-03 0.448E-03 -.110E-03
0.260E+02 0.619E+03 -.506E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.127E-03 0.757E-03 0.362E-03
0.396E+02 -.847E+02 0.310E+02 -.447E+02 0.856E+02 -.355E+02 0.506E+01 -.851E+00 0.448E+01 -.550E-04 -.403E-03 -.366E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.429E-04 0.186E-03 0.278E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.866E+00 0.471E+01 -.499E-04 0.122E-03 -.338E-04
0.423E+02 -.863E+02 -.287E+02 -.474E+02 0.874E+02 0.331E+02 0.516E+01 -.113E+01 -.441E+01 -.161E-03 -.385E-03 0.106E-03
0.515E+02 -.115E+03 -.692E+01 -.580E+02 0.121E+03 0.517E+01 0.628E+01 -.523E+01 0.171E+01 -.212E-03 -.245E-03 -.197E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.857E+00 -.471E+01 -.409E-04 0.104E-03 -.789E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.859E+00 0.466E+01 -.486E-04 0.169E-03 0.101E-03
-.306E+02 -.120E+03 0.273E+02 0.359E+02 0.126E+03 -.280E+02 -.522E+01 -.618E+01 0.613E+00 0.148E-04 -.391E-03 0.275E-05
0.377E+02 -.823E+02 0.289E+02 -.428E+02 0.832E+02 -.333E+02 0.513E+01 -.903E+00 0.437E+01 -.414E-04 -.384E-03 -.189E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.851E+00 -.468E+01 -.514E-04 0.183E-03 0.214E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.852E+00 0.471E+01 -.585E-04 0.120E-03 -.285E-04
0.353E+02 -.850E+02 -.331E+02 -.403E+02 0.860E+02 0.375E+02 0.508E+01 -.967E+00 -.442E+01 -.109E-03 -.390E-03 0.453E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 -.416E-04 0.102E-03 -.800E-04
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.672E-04 0.166E-03 0.114E-03
0.215E+02 -.134E+03 -.250E+02 -.219E+02 0.139E+03 0.252E+02 0.486E+00 -.579E+01 -.398E+00 -.175E-03 -.546E-03 0.279E-03
0.305E+02 -.477E+03 -.418E+02 -.321E+02 0.477E+03 0.432E+02 0.141E+01 0.627E+00 -.141E+01 -.174E-03 -.254E-02 0.530E-03
-.209E+03 -.757E+03 -.559E+02 0.250E+03 0.771E+03 0.477E+02 -.413E+02 -.140E+02 0.827E+01 0.265E-03 -.245E-02 0.495E-03
-.245E+02 -.753E+03 0.340E+03 0.325E+02 0.772E+03 -.383E+03 -.787E+01 -.190E+02 0.436E+02 -.541E-03 -.294E-02 -.361E-03
0.426E+02 -.787E+03 -.329E+03 -.514E+02 0.803E+03 0.373E+03 0.884E+01 -.161E+02 -.437E+02 0.335E-03 -.228E-02 -.348E-03
0.197E+03 -.742E+03 0.494E+02 -.236E+03 0.753E+03 -.434E+02 0.395E+02 -.113E+02 -.608E+01 -.158E-03 -.259E-02 0.446E-04
0.115E+03 -.837E+03 -.166E+03 -.118E+03 0.850E+03 0.172E+03 0.402E+01 -.127E+02 -.596E+01 -.192E-02 0.165E-02 0.354E-02
-.181E+03 -.727E+03 0.260E+03 0.187E+03 0.726E+03 -.268E+03 -.641E+01 0.115E+01 0.885E+01 0.160E-02 -.886E-03 -.186E-02
-----------------------------------------------------------------------------------------------
-.682E+02 0.822E+01 0.117E+02 0.853E-13 0.182E-11 0.000E+00 0.682E+02 -.817E+01 -.117E+02 -.343E-02 -.309E-01 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50200 7.78051 0.68326 -0.005043 0.016365 0.005534
6.50529 9.75758 4.82146 -0.017917 -0.014891 0.000493
0.75450 7.77757 2.09325 -0.003814 0.005462 0.000147
0.75601 9.70909 3.44748 -0.016683 -0.018871 -0.003995
6.56058 13.70026 4.73404 -0.031052 0.005412 -0.000069
0.79164 13.61287 3.33164 0.028704 -0.008698 0.049532
6.51905 11.62414 0.69932 -0.013476 -0.022892 0.001048
6.47705 5.80853 4.79157 -0.000491 0.003529 0.001124
0.76236 11.61172 2.09254 0.019766 -0.009446 0.015059
0.72888 5.78947 3.40331 0.000992 0.009900 -0.002441
2.54588 16.64704 5.72739 -0.066377 -0.072748 0.103070
6.50557 7.79341 6.11919 0.001374 0.005985 -0.003255
6.50955 9.72360 10.17667 -0.004012 -0.036796 0.008438
0.75942 7.80996 7.51964 -0.008438 -0.016852 -0.010896
0.76184 9.79175 8.80216 0.005478 -0.036024 0.013937
6.52095 13.62158 10.28522 0.030006 -0.022268 -0.009312
0.78330 13.71794 8.93774 0.012990 -0.050144 0.003406
6.51426 11.75039 6.10095 -0.008646 0.001381 -0.004917
6.47660 5.78724 10.21478 0.000864 0.021464 0.007858
0.75959 11.78503 7.51416 -0.006461 0.031981 0.038295
0.73030 5.81157 8.83004 0.000637 0.004538 0.001112
2.66907 7.77658 0.68303 0.007422 0.006606 0.007572
2.67252 9.76230 4.81860 0.016213 -0.027601 -0.029659
4.58477 7.77967 2.09337 0.005861 0.027746 0.002887
4.59030 9.71590 3.44527 0.018903 -0.023137 -0.005965
2.71185 13.67413 4.70543 0.032377 0.095476 0.082237
4.64840 13.63331 3.34483 -0.049796 0.016635 0.047957
2.68589 11.59973 0.72826 0.014476 0.011958 -0.024761
2.64497 5.80751 4.79026 0.002458 0.001910 -0.001002
4.61289 11.62510 2.09474 -0.015905 0.006339 0.057365
4.56071 5.79086 3.40387 0.005559 0.018515 -0.009350
2.67193 7.79609 6.11391 -0.001666 -0.014344 0.012338
2.67581 9.71755 10.18008 0.005256 -0.013528 0.010362
4.58691 7.79839 7.51536 0.008366 -0.001873 -0.004795
4.59160 9.77084 8.80444 0.002595 -0.009369 0.007521
2.68816 13.58760 10.32124 -0.043496 0.010196 -0.039338
4.58624 13.65854 8.93702 -0.007356 0.145142 -0.083057
2.67312 11.74656 6.10507 0.010251 0.040104 -0.011251
2.64502 5.78593 10.21578 0.000089 0.007206 0.007639
4.59258 11.75320 7.50527 0.024526 0.006010 0.011153
4.56021 5.80675 8.82946 0.003451 -0.003549 0.005264
4.57365 16.68950 8.05436 -0.014740 -0.159691 0.037460
2.70842 15.01810 5.66772 0.102559 -0.097277 -0.148666
0.85014 14.93665 2.29651 -0.012395 0.007709 -0.010710
2.56144 4.50822 5.86396 -0.005728 -0.001137 0.007148
0.64325 4.48009 2.34152 0.000172 -0.000402 0.000042
2.78130 14.91163 0.51440 0.008847 0.006386 0.031726
0.96337 15.16752 8.16785 0.088492 -0.117438 0.047047
2.56018 4.48037 0.44456 -0.003894 -0.008989 0.000697
0.64601 4.52258 7.74406 -0.004836 0.000534 -0.003842
6.54462 15.03053 5.71530 -0.121031 -0.114274 -0.017878
4.70792 14.94708 2.29803 0.002522 -0.013131 0.001562
6.39158 4.51032 5.86644 -0.001069 -0.005250 0.003023
4.47704 4.48249 2.34074 -0.001181 0.001233 0.003236
6.60379 14.94273 0.48623 -0.010569 0.009280 0.004275
4.55081 15.05219 8.05832 -0.006429 -0.076405 0.028783
6.39188 4.48136 0.44361 0.001651 0.004318 -0.003681
4.47693 4.51570 7.74623 -0.003315 -0.007448 -0.003509
0.08607 15.02701 1.64010 -0.004624 0.018601 0.003249
7.15161 4.42644 6.51867 0.006178 -0.000515 0.003615
1.40102 4.39036 1.68898 0.005521 0.002486 0.000964
2.01022 15.04049 1.15333 0.009791 -0.016580 -0.009314
0.21002 15.75312 7.97935 -0.202222 0.128711 -0.038868
7.14980 4.39269 1.09640 0.001677 0.002046 -0.001032
1.40675 4.43277 7.09325 0.006337 0.005189 0.000588
7.19107 15.75929 5.61657 0.066923 0.084570 -0.018963
3.93182 15.04433 1.65582 0.010244 0.002753 0.015304
3.32105 4.42000 6.51586 0.005762 0.007824 0.001337
5.23473 4.39454 1.68764 0.001357 0.000187 0.001819
5.83554 15.05012 1.13570 0.007489 0.013703 0.006245
3.31795 4.39268 1.09748 0.004398 0.001264 -0.000553
5.23733 4.42979 7.09436 0.005312 0.000554 0.000128
3.35497 18.38029 7.05416 0.121922 -0.248071 -0.151848
3.44228 17.31713 6.98148 -0.142999 -0.195157 0.023304
6.11277 17.09204 7.78349 -0.111239 -0.010336 0.006532
2.79947 17.22076 4.25994 0.141193 -0.028517 0.059753
4.29362 17.20522 9.54151 0.049859 0.040069 0.016888
0.95592 16.91079 5.91855 -0.056056 0.082526 -0.027765
3.48696 19.90063 6.92564 0.247289 0.153504 -0.363851
4.45922 19.39120 5.55555 -0.151154 0.430340 0.238473
-----------------------------------------------------------------------------------
total drift: 0.020690 0.023553 -0.024820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2252149286 eV
energy without entropy= -444.1938896001 energy(sigma->0) = -444.21477315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.794
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.705 0.924 0.165 1.794
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.704 0.913 0.165 1.783
27 0.711 0.920 0.151 1.782
28 0.726 0.943 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
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 0.931 0.153 1.794
37 0.703 0.919 0.169 1.791
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.628 0.952 0.482 2.062
43 1.237 2.970 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.944 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.974 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
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 0.136 0.004 0.000 0.141
74 0.961 2.259 0.008 3.228
75 1.472 3.751 0.005 5.229
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.500 3.570 0.003 5.072
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 797.430
User time (sec): 795.346
System time (sec): 2.084
Elapsed time (sec): 797.434
Maximum memory used (kb): 1595184.
Average memory used (kb): N/A
Minor page faults: 179524
Major page faults: 0
Voluntary context switches: 9048