iterations/neb0_image09_iter28_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 14:27:16
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 43 1.68 80 1.69 74 1.72 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.38
27 0.607 0.542 0.313- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.36 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.333 0.593 0.524- 26 1.62 11 1.68
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 0.99 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.108 0.626 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.753 0.649- 79 0.96
74 0.446 0.689 0.644- 42 1.68 11 1.72
75 0.789 0.681 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.139 0.663 0.587- 11 1.79
79 0.436 0.790 0.661- 73 0.96
80 0.553 0.658 0.455- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849544100 0.308033570 0.062426760
0.850209520 0.385357580 0.444313780
0.099506340 0.307695540 0.192449040
0.099623290 0.383654360 0.317611530
0.860248110 0.543014020 0.439726600
0.103088000 0.537749850 0.304676400
0.847046720 0.459174410 0.066680250
0.845933850 0.230068500 0.442248600
0.099294200 0.458713180 0.192186640
0.095666070 0.229266670 0.313602550
0.351329950 0.658681490 0.517693660
0.850207990 0.308308270 0.565088120
0.849360950 0.384787390 0.939000340
0.099831250 0.309681760 0.694777890
0.100608040 0.388305800 0.813201470
0.852434870 0.537569150 0.950950980
0.103969970 0.543073360 0.820736330
0.851255940 0.464506550 0.559905370
0.845960010 0.229341950 0.942549970
0.101316740 0.466515350 0.690106890
0.096150140 0.230559370 0.814891120
0.349637230 0.308046240 0.062549760
0.350234480 0.384779120 0.443328390
0.599662200 0.308291140 0.192431990
0.600773870 0.384227550 0.318033650
0.350714150 0.541182170 0.436072440
0.606939930 0.542318770 0.312517060
0.354297850 0.458996870 0.069111980
0.345493840 0.229689160 0.442131650
0.602470060 0.461470940 0.200006540
0.595785570 0.229829520 0.313862510
0.349087700 0.307892070 0.564806090
0.351390310 0.384950160 0.939744480
0.599502520 0.308785400 0.693542930
0.600283940 0.386941570 0.812026710
0.354301500 0.537154200 0.953576890
0.601113350 0.541452180 0.818966260
0.351712420 0.463566890 0.560423440
0.346193290 0.229346390 0.942690580
0.601632620 0.465050510 0.690713790
0.595997090 0.230056960 0.814588920
0.591641460 0.662837080 0.743156970
0.333295590 0.592521270 0.523645090
0.113166650 0.589500220 0.208411620
0.334849530 0.178089870 0.540268590
0.084557660 0.177515910 0.215910040
0.363679380 0.589549270 0.046707650
0.109227840 0.604332030 0.781085360
0.334866960 0.177845090 0.041061530
0.085003870 0.180036610 0.713801300
0.873907110 0.591034830 0.540258400
0.616818830 0.591473490 0.209599270
0.834597470 0.178601250 0.540731070
0.585045680 0.178166970 0.215889340
0.861571490 0.590189920 0.043668500
0.596157710 0.596968210 0.743155430
0.834876510 0.177838120 0.040894510
0.584745800 0.179266590 0.714250560
0.013157730 0.594394700 0.148998760
0.933725180 0.175357440 0.600955970
0.183555550 0.173970890 0.155807840
0.263493240 0.594168880 0.106953830
0.107910150 0.626335820 0.705092890
0.933862280 0.174169700 0.100988160
0.184556050 0.176148260 0.654108040
0.952631800 0.621782470 0.534208430
0.515322150 0.595656950 0.150980600
0.433826760 0.174743530 0.600538720
0.684005380 0.174522700 0.155771620
0.763302340 0.594440850 0.105561940
0.433860810 0.174338320 0.101190200
0.684079100 0.175719410 0.654257070
0.441384510 0.752714270 0.648616960
0.445760150 0.688539430 0.643974840
0.789207990 0.680535900 0.720951390
0.264183610 0.682038720 0.392628690
0.542085440 0.679986860 0.880717920
0.139192830 0.662995640 0.587015460
0.436191990 0.790012320 0.661221860
0.552928110 0.658008560 0.455264550
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)
0.84954410 0.30803357 0.06242676
0.85020952 0.38535758 0.44431378
0.09950634 0.30769554 0.19244904
0.09962329 0.38365436 0.31761153
0.86024811 0.54301402 0.43972660
0.10308800 0.53774985 0.30467640
0.84704672 0.45917441 0.06668025
0.84593385 0.23006850 0.44224860
0.09929420 0.45871318 0.19218664
0.09566607 0.22926667 0.31360255
0.35132995 0.65868149 0.51769366
0.85020799 0.30830827 0.56508812
0.84936095 0.38478739 0.93900034
0.09983125 0.30968176 0.69477789
0.10060804 0.38830580 0.81320147
0.85243487 0.53756915 0.95095098
0.10396997 0.54307336 0.82073633
0.85125594 0.46450655 0.55990537
0.84596001 0.22934195 0.94254997
0.10131674 0.46651535 0.69010689
0.09615014 0.23055937 0.81489112
0.34963723 0.30804624 0.06254976
0.35023448 0.38477912 0.44332839
0.59966220 0.30829114 0.19243199
0.60077387 0.38422755 0.31803365
0.35071415 0.54118217 0.43607244
0.60693993 0.54231877 0.31251706
0.35429785 0.45899687 0.06911198
0.34549384 0.22968916 0.44213165
0.60247006 0.46147094 0.20000654
0.59578557 0.22982952 0.31386251
0.34908770 0.30789207 0.56480609
0.35139031 0.38495016 0.93974448
0.59950252 0.30878540 0.69354293
0.60028394 0.38694157 0.81202671
0.35430150 0.53715420 0.95357689
0.60111335 0.54145218 0.81896626
0.35171242 0.46356689 0.56042344
0.34619329 0.22934639 0.94269058
0.60163262 0.46505051 0.69071379
0.59599709 0.23005696 0.81458892
0.59164146 0.66283708 0.74315697
0.33329559 0.59252127 0.52364509
0.11316665 0.58950022 0.20841162
0.33484953 0.17808987 0.54026859
0.08455766 0.17751591 0.21591004
0.36367938 0.58954927 0.04670765
0.10922784 0.60433203 0.78108536
0.33486696 0.17784509 0.04106153
0.08500387 0.18003661 0.71380130
0.87390711 0.59103483 0.54025840
0.61681883 0.59147349 0.20959927
0.83459747 0.17860125 0.54073107
0.58504568 0.17816697 0.21588934
0.86157149 0.59018992 0.04366850
0.59615771 0.59696821 0.74315543
0.83487651 0.17783812 0.04089451
0.58474580 0.17926659 0.71425056
0.01315773 0.59439470 0.14899876
0.93372518 0.17535744 0.60095597
0.18355555 0.17397089 0.15580784
0.26349324 0.59416888 0.10695383
0.10791015 0.62633582 0.70509289
0.93386228 0.17416970 0.10098816
0.18455605 0.17614826 0.65410804
0.95263180 0.62178247 0.53420843
0.51532215 0.59565695 0.15098060
0.43382676 0.17474353 0.60053872
0.68400538 0.17452270 0.15577162
0.76330234 0.59444085 0.10556194
0.43386081 0.17433832 0.10119020
0.68407910 0.17571941 0.65425707
0.44138451 0.75271427 0.64861696
0.44576015 0.68853943 0.64397484
0.78920799 0.68053590 0.72095139
0.26418361 0.68203872 0.39262869
0.54208544 0.67998686 0.88071792
0.13919283 0.66299564 0.58701546
0.43619199 0.79001232 0.66122186
0.55292811 0.65800856 0.45526455
position of ions in cartesian coordinates (Angst):
6.51014139 7.80131980 0.67653503
6.51524057 9.75964314 4.81514396
0.76252703 7.79275879 2.08562028
0.76342323 9.71650705 3.44203873
6.59216729 13.75248167 4.76543149
0.78997365 13.61916025 3.30185736
6.49100372 11.62914294 0.72263121
6.48247569 5.82676084 4.79276306
0.76090138 11.61746174 2.08277659
0.73309866 5.80645354 3.39859237
2.69227654 16.68189915 5.61038079
6.51522885 7.80827691 6.12400688
6.50873790 9.74520240 10.17619082
0.76501685 7.84306219 7.52948864
0.77096947 9.83431035 8.81287576
6.53229365 13.61458381 10.30570302
0.79673228 13.75398453 8.89453300
6.52325939 11.76418579 6.06784007
6.48267615 5.80836009 10.21465909
0.77640031 11.81506106 7.47886779
0.73680814 5.83919272 8.83118694
2.67930506 7.80164068 0.67786801
2.68388184 9.74499295 4.80446503
4.59527140 7.80784307 2.08543551
4.60379024 9.73102378 3.44661335
2.68755760 13.70608787 4.72583041
4.65104138 13.73487363 3.38682863
2.71501985 11.62464653 0.74898450
2.64755385 5.81715360 4.79149565
4.61678832 11.68730532 2.16752288
4.56556440 5.82070839 3.40140963
2.67509395 7.79773614 6.12095045
2.69273908 9.74932474 10.18425526
4.59404776 7.82036080 7.51610505
4.60003586 9.79975959 8.80014458
2.71504782 13.60407470 10.33416069
4.60639171 13.71292620 8.87535029
2.69520745 11.74038777 6.07345453
2.65291380 5.80847254 10.21618292
4.61037093 11.77796223 7.48544493
4.56718530 5.82646858 8.82791192
4.53380767 16.78714446 8.05378530
2.55407744 15.00631219 5.67487799
0.86720736 14.92980047 2.25861091
2.56598543 4.51033967 5.85503118
0.64797380 4.49580344 2.33987324
2.78691146 14.93104272 0.50618295
0.83702386 15.30543386 8.46482513
2.56611900 4.50414032 0.44499448
0.65139316 4.55964319 7.73565028
6.69683757 14.96866631 5.85492075
4.72674438 14.97977590 2.27148178
6.39560387 4.52329098 5.86004320
4.48326355 4.51229232 2.33964891
6.60230849 14.94726795 0.47324689
4.56841615 15.11893628 8.05376862
6.39774218 4.50396379 0.44318444
4.48096554 4.54014151 7.74051902
0.10082900 15.05375905 1.61473830
7.15522943 4.44113760 6.51271610
1.40660454 4.40602155 1.68853007
2.01917505 15.04803989 1.15908646
0.82692627 15.86270624 7.64127497
7.15628004 4.41105666 1.09443495
1.41427147 4.46116606 7.08873890
7.30011275 15.74738719 5.78935565
3.94896517 15.08572705 1.63621602
3.32445784 4.42558959 6.50819425
5.24160163 4.41999680 1.68813755
5.84926216 15.05492786 1.14400219
3.32471877 4.41532716 1.09662451
5.24216655 4.45030492 7.09035397
3.38237364 19.06339214 7.02923064
3.41590461 17.43808731 6.97892277
6.04777975 17.23538831 7.81313766
2.02446542 17.27344903 4.25501920
4.15405494 17.22148321 9.54456909
1.06664858 16.79116018 6.36163916
3.34258284 20.00801002 7.16583321
4.23714340 16.66485639 4.93382030
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2098337E+04 (-0.1161294E+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 = 24195.01992189
-Hartree energ DENC = -38366.98256803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36243161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00087838
eigenvalues EBANDS = -540.14897353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.33728645 eV
energy without entropy = 2098.33816483 energy(sigma->0) = 2098.33757924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240907E+04 (-0.2151307E+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 = 24195.01992189
-Hartree energ DENC = -38366.98256803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36243161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01633426
eigenvalues EBANDS = -2781.07331309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.56984047 eV
energy without entropy = -142.58617473 energy(sigma->0) = -142.57528522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3239304E+03 (-0.3205761E+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 = 24195.01992189
-Hartree energ DENC = -38366.98256803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36243161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01473271
eigenvalues EBANDS = -3104.97261224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.50020659 eV
energy without entropy = -466.48547388 energy(sigma->0) = -466.49529569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275432E+02 (-0.1270631E+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 = 24195.01992189
-Hartree energ DENC = -38366.98256803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36243161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01641816
eigenvalues EBANDS = -3117.72524251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.25452232 eV
energy without entropy = -479.23810416 energy(sigma->0) = -479.24904960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4583211E+00 (-0.4581078E+00)
number of electron 325.9999836 magnetization
augmentation part 12.2190934 magnetization
Broyden mixing:
rms(total) = 0.42790E+01 rms(broyden)= 0.42756E+01
rms(prec ) = 0.44628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38366.98256803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36243161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01646158
eigenvalues EBANDS = -3118.18352024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.71284346 eV
energy without entropy = -479.69638188 energy(sigma->0) = -479.70735627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3254886E+02 (-0.1429048E+02)
number of electron 325.9999867 magnetization
augmentation part 9.4645077 magnetization
Broyden mixing:
rms(total) = 0.27158E+01 rms(broyden)= 0.27138E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38773.22440801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63252593
PAW double counting = 19913.19776873 -19244.24170411
entropy T*S EENTRO = 0.00816802
eigenvalues EBANDS = -2699.43813093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.16398427 eV
energy without entropy = -447.17215229 energy(sigma->0) = -447.16670694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1771300E+01 (-0.7227535E+01)
number of electron 325.9999872 magnetization
augmentation part 9.1180819 magnetization
Broyden mixing:
rms(total) = 0.13631E+01 rms(broyden)= 0.13613E+01
rms(prec ) = 0.14300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.1981 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38828.64040552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67623576
PAW double counting = 26925.46008562 -26256.55934565
entropy T*S EENTRO = -0.01415900
eigenvalues EBANDS = -2649.75949113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.93528382 eV
energy without entropy = -448.92112482 energy(sigma->0) = -448.93056415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.2605600E+01 (-0.7917588E+00)
number of electron 325.9999871 magnetization
augmentation part 9.0688924 magnetization
Broyden mixing:
rms(total) = 0.92036E+00 rms(broyden)= 0.91832E+00
rms(prec ) = 0.98473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
1.3984 1.1931 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38837.19944236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24140703
PAW double counting = 30879.70996144 -30210.40183624
entropy T*S EENTRO = -0.01656498
eigenvalues EBANDS = -2641.56500486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32968387 eV
energy without entropy = -446.31311889 energy(sigma->0) = -446.32416221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5661222E+00 (-0.1865398E+01)
number of electron 325.9999870 magnetization
augmentation part 9.4248040 magnetization
Broyden mixing:
rms(total) = 0.51883E+00 rms(broyden)= 0.51542E+00
rms(prec ) = 0.59906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.2138 0.9670 0.9670 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38855.55293060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74613664
PAW double counting = 33088.83564055 -32419.37768240
entropy T*S EENTRO = -0.00650420
eigenvalues EBANDS = -2625.44226211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89580603 eV
energy without entropy = -446.88930183 energy(sigma->0) = -446.89363796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.9644746E+00 (-0.7765369E-01)
number of electron 325.9999869 magnetization
augmentation part 9.2355376 magnetization
Broyden mixing:
rms(total) = 0.24057E+00 rms(broyden)= 0.23832E+00
rms(prec ) = 0.26103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.2813 1.0573 1.0573 0.9276 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.63492962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69802895
PAW double counting = 35056.10919683 -34386.90539721
entropy T*S EENTRO = -0.06197611
eigenvalues EBANDS = -2598.03805040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93133145 eV
energy without entropy = -445.86935534 energy(sigma->0) = -445.91067275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5840036E-01 (-0.1284754E+00)
number of electron 325.9999872 magnetization
augmentation part 9.3040366 magnetization
Broyden mixing:
rms(total) = 0.29288E+00 rms(broyden)= 0.29130E+00
rms(prec ) = 0.34414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.2602 1.5672 0.9487 0.9487 0.5333 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38889.33966068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16007881
PAW double counting = 35120.73762586 -34451.49201801
entropy T*S EENTRO = -0.03392834
eigenvalues EBANDS = -2593.92362554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98973181 eV
energy without entropy = -445.95580347 energy(sigma->0) = -445.97842237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4489578E-02 (-0.1680434E+00)
number of electron 325.9999870 magnetization
augmentation part 9.1317421 magnetization
Broyden mixing:
rms(total) = 0.34818E+00 rms(broyden)= 0.34567E+00
rms(prec ) = 0.39403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.3128 2.3128 0.9376 0.9376 0.9347 0.4936 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38887.92343956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28471922
PAW double counting = 35056.82082002 -34387.52188296
entropy T*S EENTRO = -0.04125004
eigenvalues EBANDS = -2595.51498416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99422139 eV
energy without entropy = -445.95297135 energy(sigma->0) = -445.98047138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4704928E-01 (-0.2144708E+00)
number of electron 325.9999872 magnetization
augmentation part 9.3450931 magnetization
Broyden mixing:
rms(total) = 0.40570E+00 rms(broyden)= 0.40303E+00
rms(prec ) = 0.46787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.4109 2.4109 0.9488 0.9488 0.8972 0.6323 0.4476 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38886.46348540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05125261
PAW double counting = 34753.57226669 -34084.13129403
entropy T*S EENTRO = -0.00372401
eigenvalues EBANDS = -2596.96808263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04127068 eV
energy without entropy = -446.03754666 energy(sigma->0) = -446.04002934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1210740E+00 (-0.2620923E-01)
number of electron 325.9999871 magnetization
augmentation part 9.2586065 magnetization
Broyden mixing:
rms(total) = 0.72699E-01 rms(broyden)= 0.70609E-01
rms(prec ) = 0.83450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.5289 2.5289 1.0463 0.9887 0.9887 0.6398 0.6398 0.4565 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.53475586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14282079
PAW double counting = 34737.55642085 -34068.11051157
entropy T*S EENTRO = -0.07283160
eigenvalues EBANDS = -2597.80313540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92019670 eV
energy without entropy = -445.84736510 energy(sigma->0) = -445.89591950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6331465E-02 (-0.3669366E-02)
number of electron 325.9999870 magnetization
augmentation part 9.2421784 magnetization
Broyden mixing:
rms(total) = 0.25447E-01 rms(broyden)= 0.23792E-01
rms(prec ) = 0.27675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.6003 2.6003 1.1719 0.9015 0.9015 0.7388 0.7388 0.6087 0.4633 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.39707320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16506412
PAW double counting = 34716.06277084 -34046.60409890
entropy T*S EENTRO = -0.07864570
eigenvalues EBANDS = -2597.97634142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92652817 eV
energy without entropy = -445.84788246 energy(sigma->0) = -445.90031293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2632243E-02 (-0.3899077E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2379500 magnetization
Broyden mixing:
rms(total) = 0.22332E-01 rms(broyden)= 0.22219E-01
rms(prec ) = 0.25983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
2.7718 2.1997 1.7821 0.9779 0.9779 0.8875 0.6651 0.6651 0.5923 0.4491
0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.46332887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20681816
PAW double counting = 34687.35566884 -34017.89166420
entropy T*S EENTRO = -0.07823635
eigenvalues EBANDS = -2597.96021409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92916041 eV
energy without entropy = -445.85092406 energy(sigma->0) = -445.90308162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2409771E-02 (-0.1534175E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2288676 magnetization
Broyden mixing:
rms(total) = 0.42244E-01 rms(broyden)= 0.42188E-01
rms(prec ) = 0.48796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.9029 2.1818 2.1818 0.9497 0.9497 0.7405 0.7405 0.8338 0.7170 0.6124
0.4593 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.73483194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25320498
PAW double counting = 34696.09590596 -34026.63850672
entropy T*S EENTRO = -0.07790965
eigenvalues EBANDS = -2597.73122891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93157018 eV
energy without entropy = -445.85366053 energy(sigma->0) = -445.90560030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1469995E-02 (-0.3075339E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2456694 magnetization
Broyden mixing:
rms(total) = 0.22804E-01 rms(broyden)= 0.22379E-01
rms(prec ) = 0.26750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
3.1320 2.4079 1.9610 1.2483 0.8959 0.8959 0.7857 0.7857 0.8815 0.7297
0.7297 0.4577 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.56984325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24712605
PAW double counting = 34672.21548769 -34002.75588201
entropy T*S EENTRO = -0.07863328
eigenvalues EBANDS = -2597.89309147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93304018 eV
energy without entropy = -445.85440689 energy(sigma->0) = -445.90682908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2228050E-02 (-0.1398899E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2379754 magnetization
Broyden mixing:
rms(total) = 0.11326E-01 rms(broyden)= 0.11188E-01
rms(prec ) = 0.13129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
3.2234 2.5354 2.5354 1.2009 1.2009 0.9303 0.9303 0.7422 0.7422 0.8616
0.6695 0.6695 0.4589 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38885.07381637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24189410
PAW double counting = 34657.97150209 -33988.51182299
entropy T*S EENTRO = -0.07856992
eigenvalues EBANDS = -2598.38625124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93526823 eV
energy without entropy = -445.85669831 energy(sigma->0) = -445.90907825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2153682E-02 (-0.8717788E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2437917 magnetization
Broyden mixing:
rms(total) = 0.83346E-02 rms(broyden)= 0.82656E-02
rms(prec ) = 0.98848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
4.0344 2.5039 2.2688 2.0607 0.9528 0.9528 1.0328 1.0328 0.7365 0.7365
0.7152 0.7152 0.6358 0.4586 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.87313194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23984633
PAW double counting = 34665.27256810 -33995.81442079
entropy T*S EENTRO = -0.07828184
eigenvalues EBANDS = -2598.58579786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93742191 eV
energy without entropy = -445.85914007 energy(sigma->0) = -445.91132796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1140485E-02 (-0.2917481E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2409916 magnetization
Broyden mixing:
rms(total) = 0.42283E-02 rms(broyden)= 0.41663E-02
rms(prec ) = 0.48487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
4.7873 2.7927 2.1534 2.1534 1.2398 1.2398 0.9774 0.9774 0.7427 0.7427
0.9427 0.2952 0.4587 0.7030 0.7030 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.66841717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24008594
PAW double counting = 34663.65985078 -33994.19918036
entropy T*S EENTRO = -0.07828209
eigenvalues EBANDS = -2598.79441559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93856239 eV
energy without entropy = -445.86028030 energy(sigma->0) = -445.91246836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6622494E-03 (-0.2518056E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2426280 magnetization
Broyden mixing:
rms(total) = 0.79913E-02 rms(broyden)= 0.79601E-02
rms(prec ) = 0.90892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
5.2066 2.9552 2.3955 1.5070 1.4169 1.4169 0.9632 0.9632 0.2952 0.7487
0.7487 0.4587 0.7722 0.7722 0.7410 0.7410 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.71384123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24547533
PAW double counting = 34672.01966502 -34002.56058919
entropy T*S EENTRO = -0.07847454
eigenvalues EBANDS = -2598.75325614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93922464 eV
energy without entropy = -445.86075011 energy(sigma->0) = -445.91306646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1391404E-03 (-0.4441992E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2414567 magnetization
Broyden mixing:
rms(total) = 0.34305E-02 rms(broyden)= 0.34232E-02
rms(prec ) = 0.38535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
6.0913 2.8758 2.2826 1.7903 1.7903 1.1399 1.1399 0.9420 0.9420 0.9792
0.9792 0.7453 0.7453 0.2952 0.4587 0.6925 0.6925 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.64813822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24387975
PAW double counting = 34673.54005988 -34004.08145424
entropy T*S EENTRO = -0.07850453
eigenvalues EBANDS = -2598.81700252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93936378 eV
energy without entropy = -445.86085926 energy(sigma->0) = -445.91319561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1600505E-03 (-0.4797915E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2414864 magnetization
Broyden mixing:
rms(total) = 0.16822E-02 rms(broyden)= 0.16755E-02
rms(prec ) = 0.19417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
6.2949 3.1046 2.3316 2.2162 1.4072 1.4072 1.0502 1.0502 0.9526 0.9526
0.9323 0.9323 0.7447 0.7447 0.2952 0.7079 0.7079 0.4587 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.58336196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24128893
PAW double counting = 34671.54927664 -34002.09059905
entropy T*S EENTRO = -0.07852269
eigenvalues EBANDS = -2598.87940180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93952383 eV
energy without entropy = -445.86100114 energy(sigma->0) = -445.91334960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1305181E-03 (-0.2161794E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2402577 magnetization
Broyden mixing:
rms(total) = 0.30720E-02 rms(broyden)= 0.30487E-02
rms(prec ) = 0.35444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
7.0698 3.1429 2.5101 2.5101 1.3937 1.3937 1.1331 1.1331 0.9590 0.9590
0.7439 0.7439 0.9288 0.9288 0.2952 0.8974 0.4587 0.6950 0.6950 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.57511739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24243744
PAW double counting = 34673.44008321 -34003.98177119
entropy T*S EENTRO = -0.07846709
eigenvalues EBANDS = -2598.88861542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93965435 eV
energy without entropy = -445.86118726 energy(sigma->0) = -445.91349865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6090425E-04 (-0.9525879E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2407975 magnetization
Broyden mixing:
rms(total) = 0.82804E-03 rms(broyden)= 0.82125E-03
rms(prec ) = 0.95498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.1287 3.3303 2.5282 2.4049 1.3640 1.2544 1.2544 1.0283 1.0283 0.9832
0.9832 0.9535 0.9059 0.9059 0.7438 0.7438 0.2952 0.4587 0.6892 0.6892
0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.56743372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24214910
PAW double counting = 34673.09421250 -34003.63551858
entropy T*S EENTRO = -0.07846500
eigenvalues EBANDS = -2598.89645565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93971525 eV
energy without entropy = -445.86125026 energy(sigma->0) = -445.91356026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2224258E-04 (-0.2924517E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2411256 magnetization
Broyden mixing:
rms(total) = 0.47815E-03 rms(broyden)= 0.46565E-03
rms(prec ) = 0.52532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
7.4420 3.2667 2.7408 2.3967 1.7334 1.7334 1.1257 1.1257 1.0912 1.0912
1.0196 1.0196 0.9304 0.9304 0.7448 0.7448 0.2952 0.4587 0.7791 0.6852
0.6852 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.56892008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24229352
PAW double counting = 34673.15988889 -34003.70128564
entropy T*S EENTRO = -0.07846435
eigenvalues EBANDS = -2598.89504594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93973750 eV
energy without entropy = -445.86127314 energy(sigma->0) = -445.91358271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2782916E-04 (-0.2456580E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2409820 magnetization
Broyden mixing:
rms(total) = 0.25818E-03 rms(broyden)= 0.25707E-03
rms(prec ) = 0.29515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
7.5745 3.7563 2.8369 2.2157 2.2157 1.1257 1.1257 1.3093 1.0516 1.0516
1.0724 1.0724 0.9489 0.9489 0.2952 0.7447 0.7447 0.8711 0.8711 0.4587
0.6871 0.6871 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.55604312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24210181
PAW double counting = 34672.27281220 -34002.81456459
entropy T*S EENTRO = -0.07847260
eigenvalues EBANDS = -2598.90739512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93976533 eV
energy without entropy = -445.86129272 energy(sigma->0) = -445.91360779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1443830E-04 (-0.1928477E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2409090 magnetization
Broyden mixing:
rms(total) = 0.68510E-03 rms(broyden)= 0.68412E-03
rms(prec ) = 0.77478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
7.6505 4.0699 2.8815 2.4064 2.4064 0.9931 0.9931 1.2061 1.2061 1.2924
1.2924 0.2952 0.7447 0.7447 0.9570 0.9570 0.9326 0.9326 0.4587 0.8990
0.6177 0.6862 0.6862 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.54646197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24187035
PAW double counting = 34672.33514009 -34002.87681055
entropy T*S EENTRO = -0.07847130
eigenvalues EBANDS = -2598.91684247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93977976 eV
energy without entropy = -445.86130846 energy(sigma->0) = -445.91362266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5536425E-05 (-0.5714177E-07)
number of electron 325.9999871 magnetization
augmentation part 9.2409090 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24195.01992189
-Hartree energ DENC = -38884.54300032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24180313
PAW double counting = 34672.29941546 -34002.84082518
entropy T*S EENTRO = -0.07847446
eigenvalues EBANDS = -2598.92050003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93978530 eV
energy without entropy = -445.86131084 energy(sigma->0) = -445.91362715
--------------------------------------------------------------------------------------------------------
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 -89.9227 2 -89.9289 3 -89.9185 4 -89.9125 5 -90.0547
6 -90.0715 7 -89.8019 8 -90.2713 9 -89.7976 10 -90.2639
11 -89.7397 12 -89.8931 13 -89.9302 14 -89.9228 15 -90.0143
16 -90.2218 17 -90.1905 18 -89.9055 19 -90.2545 20 -89.9656
21 -90.2700 22 -89.9240 23 -89.9390 24 -89.9232 25 -89.8993
26 -90.0019 27 -90.1420 28 -89.8042 29 -90.2731 30 -89.8265
31 -90.2674 32 -89.8950 33 -89.9410 34 -89.9046 35 -89.9742
36 -90.2015 37 -90.3064 38 -89.9113 39 -90.2559 40 -89.9649
41 -90.2669 42 -90.0362 43 -76.1290 44 -76.8442 45 -77.0437
46 -77.0443 47 -76.7945 48 -76.2695 49 -77.0458 50 -77.0522
51 -76.3524 52 -76.8209 53 -77.0375 54 -77.0443 55 -76.8324
56 -76.5242 57 -77.0462 58 -77.0409 59 -40.0516 60 -40.3544
61 -40.3826 62 -39.9159 63 -39.4473 64 -40.3791 65 -40.3574
66 -39.8837 67 -39.9951 68 -40.3648 69 -40.3789 70 -39.9474
71 -40.3813 72 -40.3502 73 -37.8205 74 -67.9111 75 -80.2513
76 -79.4504 77 -80.2242 78 -79.5345 79 -77.8566 80 -79.2880
E-fermi : -0.9477 XC(G=0): -5.5277 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6632 2.00000
2 -24.1614 2.00000
3 -23.9982 2.00000
4 -23.2922 2.00000
5 -23.0201 2.00000
6 -22.2377 2.00000
7 -21.7842 2.00000
8 -21.7407 2.00000
9 -21.6680 2.00000
10 -21.2554 2.00000
11 -21.2536 2.00000
12 -21.2519 2.00000
13 -21.2474 2.00000
14 -21.0871 2.00000
15 -21.0420 2.00000
16 -20.8161 2.00000
17 -20.7561 2.00000
18 -20.6042 2.00000
19 -20.5209 2.00000
20 -20.4739 2.00000
21 -20.3906 2.00000
22 -20.1677 2.00000
23 -14.8921 2.00000
24 -12.4332 2.00000
25 -11.7395 2.00000
26 -11.4295 2.00000
27 -11.3611 2.00000
28 -10.9986 2.00000
29 -10.9423 2.00000
30 -10.8073 2.00000
31 -10.6305 2.00000
32 -10.4785 2.00000
33 -10.4718 2.00000
34 -10.3616 2.00000
35 -10.3497 2.00000
36 -10.2334 2.00000
37 -10.1698 2.00000
38 -10.1254 2.00000
39 -10.1083 2.00000
40 -10.0634 2.00000
41 -9.7340 2.00000
42 -9.7161 2.00000
43 -9.6822 2.00000
44 -9.6254 2.00000
45 -9.5534 2.00000
46 -9.3620 2.00000
47 -9.2792 2.00000
48 -9.2336 2.00000
49 -9.1104 2.00000
50 -8.8975 2.00000
51 -8.8863 2.00000
52 -8.7383 2.00000
53 -8.6895 2.00000
54 -8.5351 2.00000
55 -8.3435 2.00000
56 -8.1479 2.00000
57 -7.9192 2.00000
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60 -7.7630 2.00000
61 -7.7121 2.00000
62 -7.6318 2.00000
63 -7.4927 2.00000
64 -7.2756 2.00000
65 -7.1808 2.00000
66 -7.0723 2.00000
67 -7.0246 2.00000
68 -6.9796 2.00000
69 -6.9162 2.00000
70 -6.9111 2.00000
71 -6.8201 2.00000
72 -6.6824 2.00000
73 -6.5812 2.00000
74 -6.5351 2.00000
75 -6.3521 2.00000
76 -6.3198 2.00000
77 -6.2831 2.00000
78 -6.2577 2.00000
79 -6.1258 2.00000
80 -6.0005 2.00000
81 -5.8973 2.00000
82 -5.8739 2.00000
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84 -5.7673 2.00000
85 -5.6478 2.00000
86 -5.6008 2.00000
87 -5.5560 2.00000
88 -5.5163 2.00000
89 -5.4794 2.00000
90 -5.1890 2.00000
91 -5.1330 2.00000
92 -5.0922 2.00000
93 -5.0744 2.00000
94 -5.0649 2.00000
95 -5.0525 2.00000
96 -4.9583 2.00000
97 -4.9346 2.00000
98 -4.8454 2.00000
99 -4.8181 2.00000
100 -4.7955 2.00000
101 -4.7733 2.00000
102 -4.7193 2.00000
103 -4.7143 2.00000
104 -4.6726 2.00000
105 -4.6637 2.00000
106 -4.6011 2.00000
107 -4.5827 2.00000
108 -4.5186 2.00000
109 -4.4945 2.00000
110 -4.4753 2.00000
111 -4.4373 2.00000
112 -4.2902 2.00000
113 -4.2701 2.00000
114 -4.2140 2.00000
115 -4.1922 2.00000
116 -4.1770 2.00000
117 -4.1328 2.00000
118 -4.1152 2.00000
119 -4.0633 2.00000
120 -3.9876 2.00000
121 -3.9411 2.00000
122 -3.8753 2.00000
123 -3.8223 2.00000
124 -3.7896 2.00000
125 -3.7236 2.00000
126 -3.6701 2.00000
127 -3.6179 2.00000
128 -3.6091 2.00000
129 -3.5604 2.00000
130 -3.5470 2.00000
131 -3.5224 2.00000
132 -3.4618 2.00000
133 -3.4206 2.00000
134 -3.2979 2.00000
135 -3.2405 2.00000
136 -3.2232 2.00000
137 -2.9969 2.00000
138 -2.6807 2.00000
139 -2.6708 2.00000
140 -2.6064 2.00000
141 -2.4991 2.00000
142 -2.4211 2.00000
143 -2.4050 2.00000
144 -2.3696 2.00000
145 -2.3632 2.00000
146 -2.3158 2.00000
147 -2.2959 2.00000
148 -2.2793 2.00000
149 -2.2563 2.00000
150 -2.1508 2.00000
151 -2.0939 2.00000
152 -2.0724 2.00000
153 -2.0426 2.00000
154 -2.0360 2.00000
155 -2.0220 2.00000
156 -1.9105 2.00000
157 -1.8415 2.00000
158 -1.7396 2.00000
159 -1.6467 2.00001
160 -1.5134 2.00047
161 -1.0885 1.92254
162 -0.9889 1.34090
163 -0.9685 1.17498
164 -0.6506 -0.05659
165 0.2371 -0.00000
166 0.5629 -0.00000
167 0.5702 -0.00000
168 0.6274 -0.00000
169 0.6312 -0.00000
170 0.6389 -0.00000
171 0.8160 -0.00000
172 0.8514 -0.00000
173 0.8980 -0.00000
174 0.9133 -0.00000
175 1.0077 -0.00000
176 1.1057 -0.00000
177 1.1562 -0.00000
178 1.2931 -0.00000
179 1.5390 -0.00000
180 1.5498 -0.00000
181 1.6431 -0.00000
182 1.6587 -0.00000
183 1.9894 -0.00000
184 2.0034 -0.00000
185 2.0611 -0.00000
186 2.1430 -0.00000
187 2.1975 -0.00000
188 2.2414 -0.00000
189 2.3247 -0.00000
190 2.3588 -0.00000
191 2.3932 -0.00000
192 2.4107 -0.00000
193 2.4651 -0.00000
194 2.4957 -0.00000
195 2.5568 -0.00000
196 2.7134 -0.00000
197 2.7320 -0.00000
198 2.7845 -0.00000
199 2.9287 -0.00000
200 3.0031 -0.00000
201 3.1020 -0.00000
202 3.1081 -0.00000
203 3.1176 -0.00000
204 3.1508 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6622 2.00000
2 -24.1609 2.00000
3 -23.9978 2.00000
4 -23.2933 2.00000
5 -23.0180 2.00000
6 -22.2367 2.00000
7 -21.6283 2.00000
8 -21.6249 2.00000
9 -21.5947 2.00000
10 -21.5918 2.00000
11 -21.5028 2.00000
12 -21.4780 2.00000
13 -20.9367 2.00000
14 -20.9337 2.00000
15 -20.8979 2.00000
16 -20.8941 2.00000
17 -20.6656 2.00000
18 -20.6440 2.00000
19 -20.6017 2.00000
20 -20.4942 2.00000
21 -20.3971 2.00000
22 -20.1680 2.00000
23 -14.8910 2.00000
24 -11.9044 2.00000
25 -11.8983 2.00000
26 -11.2621 2.00000
27 -11.2476 2.00000
28 -11.0191 2.00000
29 -11.0116 2.00000
30 -10.8968 2.00000
31 -10.8925 2.00000
32 -10.7175 2.00000
33 -10.6976 2.00000
34 -10.5831 2.00000
35 -10.5504 2.00000
36 -10.3680 2.00000
37 -10.3618 2.00000
38 -10.3362 2.00000
39 -10.3237 2.00000
40 -9.7770 2.00000
41 -9.7480 2.00000
42 -9.6372 2.00000
43 -9.6284 2.00000
44 -9.5860 2.00000
45 -9.4706 2.00000
46 -9.4645 2.00000
47 -9.4298 2.00000
48 -9.3418 2.00000
49 -9.2882 2.00000
50 -8.7404 2.00000
51 -8.7053 2.00000
52 -8.5744 2.00000
53 -8.5375 2.00000
54 -8.5162 2.00000
55 -8.4320 2.00000
56 -8.2642 2.00000
57 -8.0903 2.00000
58 -7.7167 2.00000
59 -7.6396 2.00000
60 -7.6113 2.00000
61 -7.5936 2.00000
62 -7.5073 2.00000
63 -7.4045 2.00000
64 -7.2709 2.00000
65 -7.0152 2.00000
66 -6.9378 2.00000
67 -6.8340 2.00000
68 -6.7516 2.00000
69 -6.7154 2.00000
70 -6.5898 2.00000
71 -6.4982 2.00000
72 -6.4130 2.00000
73 -6.3070 2.00000
74 -6.1895 2.00000
75 -6.1065 2.00000
76 -6.0622 2.00000
77 -6.0260 2.00000
78 -5.9948 2.00000
79 -5.9546 2.00000
80 -5.8373 2.00000
81 -5.8325 2.00000
82 -5.6854 2.00000
83 -5.6306 2.00000
84 -5.5328 2.00000
85 -5.5298 2.00000
86 -5.4520 2.00000
87 -5.4438 2.00000
88 -5.4269 2.00000
89 -5.3645 2.00000
90 -5.3136 2.00000
91 -5.2913 2.00000
92 -5.2437 2.00000
93 -5.1987 2.00000
94 -5.1312 2.00000
95 -5.1039 2.00000
96 -5.0465 2.00000
97 -5.0175 2.00000
98 -5.0023 2.00000
99 -4.9712 2.00000
100 -4.9509 2.00000
101 -4.8882 2.00000
102 -4.8060 2.00000
103 -4.7644 2.00000
104 -4.7237 2.00000
105 -4.6326 2.00000
106 -4.6004 2.00000
107 -4.5849 2.00000
108 -4.5610 2.00000
109 -4.5274 2.00000
110 -4.4595 2.00000
111 -4.4424 2.00000
112 -4.3907 2.00000
113 -4.3621 2.00000
114 -4.3027 2.00000
115 -4.2632 2.00000
116 -4.2133 2.00000
117 -4.1947 2.00000
118 -4.1439 2.00000
119 -4.1100 2.00000
120 -4.0371 2.00000
121 -4.0088 2.00000
122 -3.9740 2.00000
123 -3.9427 2.00000
124 -3.9203 2.00000
125 -3.8699 2.00000
126 -3.8247 2.00000
127 -3.7674 2.00000
128 -3.7571 2.00000
129 -3.6816 2.00000
130 -3.6045 2.00000
131 -3.4733 2.00000
132 -3.4058 2.00000
133 -3.3808 2.00000
134 -3.3633 2.00000
135 -3.3096 2.00000
136 -3.2950 2.00000
137 -3.2442 2.00000
138 -3.1695 2.00000
139 -3.1251 2.00000
140 -3.0998 2.00000
141 -3.0550 2.00000
142 -2.9978 2.00000
143 -2.9550 2.00000
144 -2.9290 2.00000
145 -2.6349 2.00000
146 -2.5560 2.00000
147 -2.4081 2.00000
148 -2.4022 2.00000
149 -2.2934 2.00000
150 -2.2744 2.00000
151 -2.2094 2.00000
152 -2.2042 2.00000
153 -2.1153 2.00000
154 -2.1037 2.00000
155 -2.0815 2.00000
156 -2.0482 2.00000
157 -1.9810 2.00000
158 -1.9339 2.00000
159 -1.8915 2.00000
160 -1.8583 2.00000
161 -1.7997 2.00000
162 -1.7307 2.00000
163 -1.6545 2.00001
164 -0.9727 1.21023
165 0.3166 -0.00000
166 0.3348 -0.00000
167 0.7721 -0.00000
168 0.7835 -0.00000
169 1.4463 -0.00000
170 1.4997 -0.00000
171 1.5528 -0.00000
172 1.5660 -0.00000
173 1.5806 -0.00000
174 1.5967 -0.00000
175 1.7086 -0.00000
176 1.7228 -0.00000
177 1.8901 -0.00000
178 1.9178 -0.00000
179 2.1310 -0.00000
180 2.1597 -0.00000
181 2.1679 -0.00000
182 2.1925 -0.00000
183 2.2861 -0.00000
184 2.2979 -0.00000
185 2.3068 -0.00000
186 2.3345 -0.00000
187 2.3466 -0.00000
188 2.3739 -0.00000
189 2.5094 -0.00000
190 2.5390 -0.00000
191 2.5658 -0.00000
192 2.6027 -0.00000
193 2.7266 -0.00000
194 2.7781 -0.00000
195 3.2327 -0.00000
196 3.2470 -0.00000
197 3.3335 -0.00000
198 3.3723 -0.00000
199 3.4123 -0.00000
200 3.4250 -0.00000
201 3.4687 -0.00000
202 3.4788 -0.00000
203 3.5573 -0.00000
204 3.6171 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6627 2.00000
2 -24.1610 2.00000
3 -23.9979 2.00000
4 -23.2917 2.00000
5 -23.0195 2.00000
6 -22.2372 2.00000
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11 -21.2536 2.00000
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106 -4.5933 2.00000
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120 -3.9128 2.00000
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128 -3.5023 2.00000
129 -3.4915 2.00000
130 -3.4841 2.00000
131 -3.4039 2.00000
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133 -3.3116 2.00000
134 -3.2098 2.00000
135 -3.2008 2.00000
136 -3.0422 2.00000
137 -3.0242 2.00000
138 -3.0045 2.00000
139 -2.8910 2.00000
140 -2.8082 2.00000
141 -2.7585 2.00000
142 -2.7444 2.00000
143 -2.6843 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 30403.01255-36132.63327 29924.57491 31.76124 105.62929 -2.12137
Hartree 34802.02457-29759.44081 33841.98326 -2.28565 94.43602 11.89304
E(xc) -1328.36192 -1329.95255 -1327.71962 0.25780 -0.11255 -0.25464
Local -69462.59024 61626.16609-67988.41123 -29.13794 -203.74594 -17.62076
n-local 888.95568 907.41182 907.80307 -1.23086 0.81665 4.13496
augment -22.38031 -20.71350 -24.00052 -0.02705 -0.08987 0.84466
Kinetic 4567.23025 4547.38780 4504.36625 -0.18629 3.30643 2.24162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5527739 -17.2177774 -16.8472219 -0.8487690 0.2400205 -0.8825052
in kB -5.7533798 -13.1157658 -12.8334925 -0.6465559 0.1828374 -0.6722547
external PRESSURE = -10.5675460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.809E+00 -.468E+01 0.350E-04 -.189E-04 0.679E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.243E-04 -.146E-03 -.186E-04
0.397E+02 -.856E+02 -.278E+02 -.447E+02 0.866E+02 0.321E+02 0.496E+01 -.104E+01 -.433E+01 -.201E-03 0.212E-03 0.259E-03
0.937E+01 -.102E+03 0.177E+02 -.933E+01 0.106E+03 -.239E+02 0.950E-01 -.432E+01 0.594E+01 0.185E-03 0.595E-03 -.321E-03
-.416E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.890E+00 -.470E+01 0.101E-04 -.141E-03 0.243E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.529E+01 0.921E+00 0.463E+01 0.453E-05 -.188E-04 0.123E-04
-.248E+02 -.124E+03 0.242E+02 0.295E+02 0.130E+03 -.245E+02 -.469E+01 -.630E+01 0.302E+00 0.386E-04 0.402E-03 0.804E-04
0.379E+02 -.845E+02 0.310E+02 -.431E+02 0.855E+02 -.354E+02 0.520E+01 -.980E+00 0.438E+01 0.146E-03 0.188E-03 0.236E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.477E-04 -.253E-04 0.142E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.375E-04 -.147E-03 -.356E-04
0.328E+02 -.851E+02 -.322E+02 -.377E+02 0.861E+02 0.366E+02 0.487E+01 -.972E+00 -.444E+01 -.330E-03 0.194E-03 0.335E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.860E+00 -.471E+01 0.293E-04 -.146E-03 0.370E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.860E+00 0.466E+01 0.211E-04 -.190E-04 -.855E-05
-.121E+01 -.521E+02 0.104E+02 0.148E+01 0.436E+02 -.116E+02 -.312E+00 0.759E+01 0.113E+01 0.691E-05 -.909E-03 -.256E-04
0.246E+02 -.595E+03 -.553E+02 -.295E+02 0.609E+03 0.551E+02 0.493E+01 -.139E+02 0.171E+00 -.398E-04 0.766E-03 0.328E-03
-.204E+03 -.823E+03 -.579E+02 0.249E+03 0.838E+03 0.506E+02 -.449E+02 -.146E+02 0.729E+01 -.145E-02 0.218E-02 -.195E-02
0.123E+03 -.864E+03 0.338E+03 -.141E+03 0.882E+03 -.375E+03 0.181E+02 -.173E+02 0.371E+02 0.934E-03 0.120E-02 0.230E-02
0.463E+02 -.805E+03 -.325E+03 -.582E+02 0.819E+03 0.369E+03 0.119E+02 -.146E+02 -.434E+02 -.117E-02 0.191E-02 -.310E-02
0.185E+03 -.763E+03 -.334E+02 -.207E+03 0.774E+03 0.406E+02 0.218E+02 -.110E+02 -.717E+01 0.194E-02 0.298E-02 0.123E-02
0.144E+02 -.830E+03 -.289E+02 -.167E+02 0.879E+03 0.361E+02 0.230E+01 -.478E+02 -.706E+01 -.140E-04 -.289E-02 -.222E-03
-.239E+03 -.693E+03 0.235E+03 0.272E+03 0.695E+03 -.249E+03 -.330E+02 -.259E+01 0.143E+02 -.521E-03 0.292E-02 0.391E-02
-----------------------------------------------------------------------------------------------
-.804E+02 0.704E+02 0.404E+02 0.568E-13 -.341E-12 0.171E-12 0.804E+02 -.704E+02 -.404E+02 -.412E-03 0.299E-01 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51014 7.80132 0.67654 0.002924 0.000086 0.006311
6.51524 9.75964 4.81514 0.002695 -0.003778 -0.003085
0.76253 7.79276 2.08562 0.002072 -0.000974 -0.002931
0.76342 9.71651 3.44204 0.002961 -0.002367 0.010682
6.59217 13.75248 4.76543 0.002211 0.022408 0.025592
0.78997 13.61916 3.30186 0.048537 0.033111 0.038411
6.49100 11.62914 0.72263 0.031166 -0.011920 -0.003213
6.48248 5.82676 4.79276 0.000439 -0.001496 -0.003769
0.76090 11.61746 2.08278 0.010889 -0.008064 0.006946
0.73310 5.80645 3.39859 0.000763 -0.000970 0.003662
2.69228 16.68190 5.61038 -0.422810 0.295559 0.029815
6.51523 7.80828 6.12401 -0.000039 -0.004310 0.008571
6.50874 9.74520 10.17619 0.004391 -0.014787 -0.007060
0.76502 7.84306 7.52949 0.002489 -0.000242 -0.005652
0.77097 9.83431 8.81288 0.004918 0.012239 -0.000955
6.53229 13.61458 10.30570 0.015839 0.025498 0.009817
0.79673 13.75398 8.89453 -0.003135 0.087638 -0.028541
6.52326 11.76419 6.06784 0.002784 -0.022964 0.024415
6.48268 5.80836 10.21466 0.001695 -0.000107 -0.003380
0.77640 11.81506 7.47887 0.002425 0.040801 0.011333
0.73681 5.83919 8.83119 0.001647 -0.001629 0.006150
2.67931 7.80164 0.67787 0.000542 0.001542 0.005837
2.68388 9.74499 4.80447 -0.003276 0.047507 0.007100
4.59527 7.80784 2.08544 0.000508 -0.009778 -0.005139
4.60379 9.73102 3.44661 -0.001642 -0.009063 0.008233
2.68756 13.70609 4.72583 0.037897 -0.093710 -0.095927
4.65104 13.73487 3.38683 0.002436 -0.007908 -0.015689
2.71502 11.62465 0.74898 -0.014173 -0.012197 -0.001368
2.64755 5.81715 4.79150 0.001979 0.004068 -0.007358
4.61679 11.68731 2.16752 -0.002150 -0.032510 -0.023885
4.56556 5.82071 3.40141 0.002156 -0.003517 0.002678
2.67509 7.79774 6.12095 0.001251 0.014694 0.005287
2.69274 9.74932 10.18426 -0.004643 -0.004009 -0.006260
4.59405 7.82036 7.51611 -0.000328 -0.001189 -0.001519
4.60004 9.79976 8.80014 -0.003696 -0.002794 0.011762
2.71505 13.60407 10.33416 -0.011233 0.016519 0.003204
4.60639 13.71293 8.87535 -0.001664 0.149621 -0.079981
2.69521 11.74039 6.07345 -0.002750 0.084345 -0.011011
2.65291 5.80847 10.21618 0.003866 -0.002015 -0.003106
4.61037 11.77796 7.48544 -0.007562 -0.007076 -0.007007
4.56719 5.82647 8.82791 0.000663 -0.001049 0.002760
4.53381 16.78714 8.05379 -0.062633 -0.076081 0.115928
2.55408 15.00631 5.67488 -0.107845 -0.414084 0.136818
0.86721 14.92980 2.25861 0.010999 -0.010124 0.009516
2.56599 4.51034 5.85503 -0.000247 0.007599 -0.001086
0.64797 4.49580 2.33987 0.000025 0.000313 0.002587
2.78691 14.93104 0.50618 0.019893 -0.019797 -0.007872
0.83702 15.30543 8.46483 -0.012710 -0.207040 0.239626
2.56612 4.50414 0.44499 -0.001185 0.001985 -0.003394
0.65139 4.55964 7.73565 -0.002213 0.002738 0.004263
6.69684 14.96867 5.85492 0.038241 -0.077017 -0.015214
4.72674 14.97978 2.27148 0.027784 -0.008809 0.012975
6.39560 4.52329 5.86004 -0.001150 -0.001364 -0.003178
4.48326 4.51229 2.33965 -0.001387 0.000618 0.001419
6.60231 14.94727 0.47325 0.022611 -0.023509 -0.019430
4.56842 15.11894 8.05377 -0.022805 0.010513 0.071453
6.39774 4.50396 0.44318 -0.001229 0.001269 -0.003168
4.48097 4.54014 7.74052 -0.000798 0.000479 0.003696
0.10083 15.05376 1.61474 -0.027650 0.009078 -0.024337
7.15523 4.44114 6.51272 0.004901 -0.001452 0.002135
1.40660 4.40602 1.68853 0.004485 -0.002894 -0.002917
2.01918 15.04804 1.15909 -0.000675 0.005504 0.002120
0.82693 15.86271 7.64127 0.137794 0.152714 -0.299511
7.15628 4.41106 1.09443 0.004902 -0.002758 0.001693
1.41427 4.46117 7.08874 0.004841 -0.002434 -0.003115
7.30011 15.74739 5.78936 0.016590 0.080326 -0.023989
3.94897 15.08573 1.63622 -0.025279 0.013052 0.004591
3.32446 4.42559 6.50819 0.006180 -0.001519 0.001995
5.24160 4.42000 1.68814 0.004072 -0.001295 -0.002246
5.84926 15.05493 1.14400 -0.043778 0.025800 0.027371
3.32472 4.41533 1.09662 0.004375 -0.002160 0.002829
5.24217 4.45030 7.09035 0.005478 -0.004663 -0.003203
3.38237 19.06339 7.02923 -0.039981 -0.853787 -0.026079
3.41590 17.43809 6.97892 0.000497 -0.010670 -0.031655
6.04778 17.23539 7.81314 -0.150034 0.031524 -0.038377
2.02447 17.27345 4.25502 0.110780 0.062405 0.126279
4.15405 17.22148 9.54457 0.065484 -0.051817 0.086544
1.06665 16.79116 6.36164 0.144291 -0.136770 -0.000942
3.34258 20.00801 7.16583 -0.017552 1.109355 0.100202
4.23714 16.66486 4.93382 0.171890 -0.180439 -0.356054
-----------------------------------------------------------------------------------
total drift: 0.018866 0.020303 0.068362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9397853010 eV
energy without entropy= -445.8613108444 energy(sigma->0) = -445.91362715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.172 1.796
6 0.713 0.920 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.900 0.465 1.963
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.775
17 0.708 0.904 0.184 1.796
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.925 0.184 1.815
27 0.714 0.903 0.152 1.770
28 0.727 0.938 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.928 0.058 1.715
31 0.706 0.915 0.148 1.769
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.174 1.783
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.058
43 1.242 2.964 0.006 4.213
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.958 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.962 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.135 0.006 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.008 0.001 0.147
74 1.010 2.078 0.006 3.095
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.736 0.003 5.211
79 1.471 3.755 0.007 5.232
80 1.476 3.731 0.004 5.211
--------------------------------------------------
tot 61.81 110.37 5.04 177.22
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 816.193
User time (sec): 814.377
System time (sec): 1.816
Elapsed time (sec): 816.222
Maximum memory used (kb): 1582776.
Average memory used (kb): N/A
Minor page faults: 182857
Major page faults: 0
Voluntary context switches: 8558