./iterations/neb0_image06_iter20_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 12:33:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.328 0.658 0.522- 76 1.60 43 1.63 78 1.65 74 1.72
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 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.42
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 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 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.67 36 2.34 16 2.35 40 2.39
38 0.351 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.62 74 1.75
43 0.352 0.594 0.520- 11 1.63 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.602 0.771- 63 0.96 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.860 0.593 0.532- 66 0.97 5 1.66
52 0.614 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.743- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.065 0.625 0.715- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.749 0.651- 79 0.98
74 0.463 0.685 0.632- 11 1.72 42 1.75 80 1.76
75 0.801 0.679 0.720- 42 1.60
76 0.316 0.678 0.383- 11 1.60
77 0.546 0.681 0.876- 42 1.60
78 0.127 0.667 0.573- 11 1.65
79 0.434 0.788 0.663- 73 0.98
80 0.577 0.710 0.503- 74 1.76
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)
0.848946380 0.307548650 0.062934000
0.849493750 0.385229530 0.444482330
0.098835130 0.307315410 0.192486900
0.098915190 0.383411850 0.317633700
0.858152930 0.541861370 0.437074280
0.102768840 0.537449950 0.306350820
0.847381180 0.458896870 0.066410300
0.845288140 0.229659230 0.442014150
0.099306080 0.458477230 0.191934360
0.095119800 0.228903140 0.314004710
0.327732820 0.657856500 0.522434610
0.849344870 0.307955390 0.564948900
0.849290650 0.384250780 0.939150370
0.099079050 0.308826360 0.694070630
0.100029090 0.387141910 0.812698790
0.849735920 0.537145130 0.948918890
0.100057140 0.541646580 0.824874190
0.850855500 0.464097660 0.561496880
0.845340680 0.228887080 0.942479680
0.099950430 0.465075370 0.690586560
0.095442190 0.229960440 0.815020570
0.348965620 0.307545220 0.063049720
0.349572090 0.384770750 0.443641930
0.599003460 0.307711270 0.192457080
0.599995280 0.383787220 0.317951130
0.352360370 0.539447200 0.432777220
0.606923330 0.539848510 0.310537410
0.352562960 0.458778420 0.068000320
0.345131270 0.229370240 0.441837070
0.601136330 0.460054910 0.197068670
0.595255490 0.229216660 0.314089180
0.348636250 0.307657760 0.564864810
0.350355980 0.384323200 0.939683740
0.598943330 0.308269660 0.693265770
0.599726810 0.386336140 0.812150570
0.351088380 0.536901100 0.950729170
0.599058900 0.539912380 0.824337440
0.350745770 0.463210000 0.562645030
0.345374100 0.228891690 0.942637660
0.600993830 0.464698210 0.691132460
0.595292410 0.229625340 0.814926350
0.604494860 0.659565740 0.743580530
0.351657010 0.593919550 0.520237890
0.112164130 0.589758520 0.210570200
0.334283710 0.177953330 0.540731390
0.083994140 0.177172450 0.215980300
0.363192680 0.589169200 0.046452400
0.123906410 0.601726960 0.770595170
0.334163650 0.177313240 0.041068880
0.084363320 0.179227840 0.714236170
0.859822830 0.593237680 0.532384370
0.614454930 0.590896290 0.211096400
0.834084670 0.178321910 0.541113780
0.584383250 0.177539780 0.215902850
0.862402750 0.589805650 0.043843170
0.592508320 0.595630370 0.742585870
0.834263350 0.177327270 0.040952930
0.584171190 0.178752690 0.714539520
0.012729250 0.593720000 0.150131660
0.933320830 0.175091170 0.601329920
0.183044180 0.173693300 0.155837190
0.262895870 0.593667560 0.105984220
0.065482040 0.625444380 0.714654310
0.933265750 0.173840350 0.101150000
0.183871250 0.175601810 0.654371580
0.947559620 0.621008750 0.526946180
0.514249220 0.594355040 0.150712660
0.433362510 0.174640100 0.601009270
0.683372580 0.174006460 0.155718700
0.763353310 0.593770780 0.104536960
0.433242990 0.173893370 0.101206670
0.683555250 0.175363530 0.654478090
0.438886580 0.749376360 0.650544170
0.463047940 0.685468060 0.631920760
0.800602730 0.678743240 0.719753670
0.315950130 0.677683780 0.382688690
0.545809080 0.681056810 0.876193210
0.127098470 0.667429340 0.572952600
0.433710910 0.787566310 0.663242020
0.577133280 0.709743030 0.503228630
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)
0.84894638 0.30754865 0.06293400
0.84949375 0.38522953 0.44448233
0.09883513 0.30731541 0.19248690
0.09891519 0.38341185 0.31763370
0.85815293 0.54186137 0.43707428
0.10276884 0.53744995 0.30635082
0.84738118 0.45889687 0.06641030
0.84528814 0.22965923 0.44201415
0.09930608 0.45847723 0.19193436
0.09511980 0.22890314 0.31400471
0.32773282 0.65785650 0.52243461
0.84934487 0.30795539 0.56494890
0.84929065 0.38425078 0.93915037
0.09907905 0.30882636 0.69407063
0.10002909 0.38714191 0.81269879
0.84973592 0.53714513 0.94891889
0.10005714 0.54164658 0.82487419
0.85085550 0.46409766 0.56149688
0.84534068 0.22888708 0.94247968
0.09995043 0.46507537 0.69058656
0.09544219 0.22996044 0.81502057
0.34896562 0.30754522 0.06304972
0.34957209 0.38477075 0.44364193
0.59900346 0.30771127 0.19245708
0.59999528 0.38378722 0.31795113
0.35236037 0.53944720 0.43277722
0.60692333 0.53984851 0.31053741
0.35256296 0.45877842 0.06800032
0.34513127 0.22937024 0.44183707
0.60113633 0.46005491 0.19706867
0.59525549 0.22921666 0.31408918
0.34863625 0.30765776 0.56486481
0.35035598 0.38432320 0.93968374
0.59894333 0.30826966 0.69326577
0.59972681 0.38633614 0.81215057
0.35108838 0.53690110 0.95072917
0.59905890 0.53991238 0.82433744
0.35074577 0.46321000 0.56264503
0.34537410 0.22889169 0.94263766
0.60099383 0.46469821 0.69113246
0.59529241 0.22962534 0.81492635
0.60449486 0.65956574 0.74358053
0.35165701 0.59391955 0.52023789
0.11216413 0.58975852 0.21057020
0.33428371 0.17795333 0.54073139
0.08399414 0.17717245 0.21598030
0.36319268 0.58916920 0.04645240
0.12390641 0.60172696 0.77059517
0.33416365 0.17731324 0.04106888
0.08436332 0.17922784 0.71423617
0.85982283 0.59323768 0.53238437
0.61445493 0.59089629 0.21109640
0.83408467 0.17832191 0.54111378
0.58438325 0.17753978 0.21590285
0.86240275 0.58980565 0.04384317
0.59250832 0.59563037 0.74258587
0.83426335 0.17732727 0.04095293
0.58417119 0.17875269 0.71453952
0.01272925 0.59372000 0.15013166
0.93332083 0.17509117 0.60132992
0.18304418 0.17369330 0.15583719
0.26289587 0.59366756 0.10598422
0.06548204 0.62544438 0.71465431
0.93326575 0.17384035 0.10115000
0.18387125 0.17560181 0.65437158
0.94755962 0.62100875 0.52694618
0.51424922 0.59435504 0.15071266
0.43336251 0.17464010 0.60100927
0.68337258 0.17400646 0.15571870
0.76335331 0.59377078 0.10453696
0.43324299 0.17389337 0.10120667
0.68355525 0.17536353 0.65447809
0.43888658 0.74937636 0.65054417
0.46304794 0.68546806 0.63192076
0.80060273 0.67874324 0.71975367
0.31595013 0.67768378 0.38268869
0.54580908 0.68105681 0.87619321
0.12709847 0.66742934 0.57295260
0.43371091 0.78756631 0.66324202
0.57713328 0.70974303 0.50322863
position of ions in cartesian coordinates (Angst):
6.50556100 7.78903862 0.68203212
6.50975556 9.75640012 4.81697058
0.75738348 7.78313154 2.08603058
0.75799699 9.71036520 3.44227899
6.57611172 13.72328943 4.73668761
0.78752790 13.61156492 3.32000349
6.49356672 11.62211391 0.71970569
6.47752755 5.81639559 4.79022227
0.76099242 11.61148602 2.08004256
0.72891254 5.79724670 3.40295068
2.51144937 16.66100529 5.66175970
6.50861467 7.79933980 6.12249812
6.50819918 9.73161210 10.17781674
0.75925267 7.82139816 7.52182388
0.76653292 9.80483344 8.80742809
6.51161133 13.60384499 10.28368073
0.76674787 13.71784961 8.93937606
6.52019078 11.75383016 6.08508768
6.47793016 5.79683997 10.21389734
0.76593014 11.77859184 7.48406610
0.73138305 5.82402410 8.83258982
2.67415844 7.78895175 0.68328621
2.67880588 9.74478097 4.80786294
4.59022341 7.79315717 2.08570741
4.59782383 9.71987189 3.44571906
2.70017275 13.66214768 4.69011926
4.65091417 13.67231133 3.36537465
2.70172522 11.61911402 0.73693715
2.64477544 5.80907657 4.78830321
4.60656781 11.65144266 2.13568441
4.56150235 5.80518697 3.40386611
2.67163445 7.79180196 6.12158681
2.68481291 9.73344623 10.18359701
4.58976263 7.80729906 7.51310140
4.59576652 9.78442635 8.80148689
2.69042536 13.59766464 10.30329920
4.59064826 13.67392892 8.93355917
2.68779991 11.73134910 6.09753048
2.64663627 5.79695672 10.21560941
4.60547582 11.76903981 7.48998216
4.56178527 5.81553729 8.83156874
4.63230456 16.70429384 8.05837553
2.69478283 15.04172531 5.63795328
0.85952494 14.93634223 2.28200401
2.56164950 4.50688163 5.86004666
0.64365549 4.48710490 2.34063467
2.78318183 14.92141699 0.50341674
0.94950721 15.23945733 8.35114021
2.56072947 4.49067058 0.44507413
0.64648456 4.53916012 7.74036308
6.58890833 15.02445613 5.76958784
4.70862957 14.96515762 2.28770657
6.39167423 4.51621636 5.86419072
4.47818728 4.49640798 2.33979532
6.60867851 14.93753585 0.47513983
4.54045051 15.08505388 8.04759615
6.39304348 4.49102591 0.44381755
4.47656225 4.52712638 7.74365056
0.09754552 15.03667146 1.62701583
7.15213085 4.43439399 6.51676869
1.40268586 4.39899125 1.68884815
2.01459734 15.03534336 1.14857855
0.50179542 15.84012946 7.74489457
7.15170877 4.40271547 1.09618885
1.40902378 4.44732656 7.09159495
7.26124412 15.72779180 5.71065276
3.94074320 15.05275461 1.63331228
3.32090025 4.42297010 6.51329372
5.23675242 4.40692241 1.68756404
5.84965275 15.03795753 1.13289422
3.31998436 4.40405827 1.09680300
5.23815224 4.44129183 7.09274923
3.36323175 18.97885557 7.05011631
3.54838267 17.36030118 6.84828958
6.13509878 17.18998704 7.80015766
2.42115744 17.16315495 4.14729683
4.18258956 17.24858098 9.49553363
0.97396829 16.90344895 6.20923629
3.32357007 19.94606188 7.18772621
4.42263004 17.97509393 5.45361950
--------------------------------------------------------------------------------------------------------
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 810197. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9182. 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 2342
Maximum index for augmentation-charges 4208 (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) : 0.2092203E+04 (-0.1160901E+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 = 23347.25172930
-Hartree energ DENC = -37528.46824527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95806684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01258837
eigenvalues EBANDS = -536.63882630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.20266583 eV
energy without entropy = 2092.19007746 energy(sigma->0) = 2092.19846971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2229453E+04 (-0.2139552E+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 = 23347.25172930
-Hartree energ DENC = -37528.46824527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95806684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00731008
eigenvalues EBANDS = -2766.08697756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.25076372 eV
energy without entropy = -137.25807380 energy(sigma->0) = -137.25320041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3248272E+03 (-0.3206784E+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 = 23347.25172930
-Hartree energ DENC = -37528.46824527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95806684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02194693
eigenvalues EBANDS = -3090.88496403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.07800721 eV
energy without entropy = -462.05606027 energy(sigma->0) = -462.07069156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1330801E+02 (-0.1323188E+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 = 23347.25172930
-Hartree energ DENC = -37528.46824527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95806684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02921943
eigenvalues EBANDS = -3104.18570623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38602190 eV
energy without entropy = -475.35680247 energy(sigma->0) = -475.37628209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4829125E+00 (-0.4825533E+00)
number of electron 325.9999854 magnetization
augmentation part 12.2517272 magnetization
Broyden mixing:
rms(total) = 0.42903E+01 rms(broyden)= 0.42869E+01
rms(prec ) = 0.44907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -37528.46824527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95806684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02948794
eigenvalues EBANDS = -3104.66835026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.86893444 eV
energy without entropy = -475.83944650 energy(sigma->0) = -475.85910513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2584263E+02 (-0.1797158E+02)
number of electron 325.9999860 magnetization
augmentation part 8.8733107 magnetization
Broyden mixing:
rms(total) = 0.31072E+01 rms(broyden)= 0.31041E+01
rms(prec ) = 0.32866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -37935.63916673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56681118
PAW double counting = 19868.55779239 -19199.75611678
entropy T*S EENTRO = 0.02726365
eigenvalues EBANDS = -2691.91649362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.02630641 eV
energy without entropy = -450.05357005 energy(sigma->0) = -450.03539429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2286180E+01 (-0.8811849E+01)
number of electron 325.9999883 magnetization
augmentation part 9.3838914 magnetization
Broyden mixing:
rms(total) = 0.17564E+01 rms(broyden)= 0.17534E+01
rms(prec ) = 0.18841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
1.2194 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -37956.09942446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88289837
PAW double counting = 25177.91697312 -24508.23655672
entropy T*S EENTRO = -0.01518701
eigenvalues EBANDS = -2671.32243336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.74012656 eV
energy without entropy = -447.72493955 energy(sigma->0) = -447.73506422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1629018E+01 (-0.1323391E+01)
number of electron 325.9999882 magnetization
augmentation part 9.0581606 magnetization
Broyden mixing:
rms(total) = 0.10023E+01 rms(broyden)= 0.99785E+00
rms(prec ) = 0.10395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
1.4136 1.0361 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -37999.65228837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99162377
PAW double counting = 30100.51887110 -29431.21382979
entropy T*S EENTRO = 0.00363426
eigenvalues EBANDS = -2629.89272326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11110879 eV
energy without entropy = -446.11474304 energy(sigma->0) = -446.11232021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6236138E+00 (-0.5758269E+00)
number of electron 325.9999886 magnetization
augmentation part 8.9928418 magnetization
Broyden mixing:
rms(total) = 0.70158E+00 rms(broyden)= 0.70039E+00
rms(prec ) = 0.73630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
1.5757 0.5120 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38016.56435571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21726530
PAW double counting = 32977.43216863 -32308.27938293
entropy T*S EENTRO = 0.00331179
eigenvalues EBANDS = -2614.43010556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48749498 eV
energy without entropy = -445.49080677 energy(sigma->0) = -445.48859891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4773806E+00 (-0.1418277E+00)
number of electron 325.9999882 magnetization
augmentation part 9.1539594 magnetization
Broyden mixing:
rms(total) = 0.34786E+00 rms(broyden)= 0.34721E+00
rms(prec ) = 0.38125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.0539 1.1701 1.1701 0.5077 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38026.47875019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.20139248
PAW double counting = 33780.84223853 -33111.27486217
entropy T*S EENTRO = 0.01659691
eigenvalues EBANDS = -2605.45033345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01011438 eV
energy without entropy = -445.02671129 energy(sigma->0) = -445.01564668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3466086E+00 (-0.5162617E+00)
number of electron 325.9999883 magnetization
augmentation part 9.5154064 magnetization
Broyden mixing:
rms(total) = 0.94415E+00 rms(broyden)= 0.93938E+00
rms(prec ) = 0.10559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.1581 1.0012 1.0012 0.5904 0.5904 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38043.91798603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64087195
PAW double counting = 34496.49968000 -33826.83866157
entropy T*S EENTRO = -0.02520820
eigenvalues EBANDS = -2589.84902258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35672293 eV
energy without entropy = -445.33151473 energy(sigma->0) = -445.34832020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4995467E+00 (-0.3591295E+00)
number of electron 325.9999883 magnetization
augmentation part 9.2061009 magnetization
Broyden mixing:
rms(total) = 0.15411E+00 rms(broyden)= 0.14251E+00
rms(prec ) = 0.14867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
2.3263 1.2130 0.9196 0.9196 0.7226 0.5192 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38043.48859949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90671355
PAW double counting = 34681.95305016 -34012.40094844
entropy T*S EENTRO = -0.02614928
eigenvalues EBANDS = -2589.93484624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85717624 eV
energy without entropy = -444.83102696 energy(sigma->0) = -444.84845981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6358292E-01 (-0.1951941E-01)
number of electron 325.9999883 magnetization
augmentation part 9.1576448 magnetization
Broyden mixing:
rms(total) = 0.66960E-01 rms(broyden)= 0.64773E-01
rms(prec ) = 0.69780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.3229 2.3229 0.9713 0.9713 0.6848 0.6848 0.5196 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38047.51713452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30405729
PAW double counting = 34838.21524115 -34168.66869843
entropy T*S EENTRO = -0.02680297
eigenvalues EBANDS = -2586.36102518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92075916 eV
energy without entropy = -444.89395619 energy(sigma->0) = -444.91182484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2205115E-01 (-0.2990803E-02)
number of electron 325.9999884 magnetization
augmentation part 9.1353613 magnetization
Broyden mixing:
rms(total) = 0.12235E+00 rms(broyden)= 0.12196E+00
rms(prec ) = 0.13619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.4236 2.4236 0.9197 0.9197 0.8107 0.8107 0.6614 0.5439 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.48068544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46812107
PAW double counting = 34704.32174981 -34034.71621419
entropy T*S EENTRO = -0.01940561
eigenvalues EBANDS = -2584.64997945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94281031 eV
energy without entropy = -444.92340469 energy(sigma->0) = -444.93634177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1244507E-01 (-0.1400418E-02)
number of electron 325.9999883 magnetization
augmentation part 9.1754390 magnetization
Broyden mixing:
rms(total) = 0.20467E-01 rms(broyden)= 0.19019E-01
rms(prec ) = 0.22256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.4872 2.4872 1.0470 1.0470 0.8818 0.8818 0.6741 0.6741 0.5354 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.58590845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50147592
PAW double counting = 34625.56554233 -33955.93520245
entropy T*S EENTRO = -0.02675923
eigenvalues EBANDS = -2583.58311686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93036524 eV
energy without entropy = -444.90360601 energy(sigma->0) = -444.92144550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2975415E-02 (-0.4150363E-03)
number of electron 325.9999883 magnetization
augmentation part 9.1744039 magnetization
Broyden mixing:
rms(total) = 0.16730E-01 rms(broyden)= 0.16725E-01
rms(prec ) = 0.19491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.6903 2.4677 1.1981 1.1981 1.1559 0.8109 0.8109 0.5483 0.6346 0.6346
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.73452031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52502441
PAW double counting = 34598.56656430 -33928.93647512
entropy T*S EENTRO = -0.02652270
eigenvalues EBANDS = -2583.46101473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93334065 eV
energy without entropy = -444.90681795 energy(sigma->0) = -444.92449975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2386997E-02 (-0.6019272E-03)
number of electron 325.9999883 magnetization
augmentation part 9.1845031 magnetization
Broyden mixing:
rms(total) = 0.23794E-01 rms(broyden)= 0.23630E-01
rms(prec ) = 0.27242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.8349 2.3933 1.2514 1.2514 0.9068 0.9068 1.0076 0.2507 0.7507 0.7507
0.5373 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38051.03510496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55061410
PAW double counting = 34580.89448133 -33911.26277565
entropy T*S EENTRO = -0.02391506
eigenvalues EBANDS = -2583.19263091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93572765 eV
energy without entropy = -444.91181259 energy(sigma->0) = -444.92775597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5632585E-03 (-0.1851781E-03)
number of electron 325.9999884 magnetization
augmentation part 9.1799601 magnetization
Broyden mixing:
rms(total) = 0.67071E-02 rms(broyden)= 0.66328E-02
rms(prec ) = 0.84962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
2.7472 2.2850 1.4777 1.2464 1.2464 1.0222 0.8392 0.8392 0.2507 0.7480
0.7480 0.5479 0.5479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.78803976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55374985
PAW double counting = 34584.60689112 -33914.97367978
entropy T*S EENTRO = -0.02505555
eigenvalues EBANDS = -2583.44376030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93629091 eV
energy without entropy = -444.91123536 energy(sigma->0) = -444.92793906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1325733E-02 (-0.9120977E-04)
number of electron 325.9999884 magnetization
augmentation part 9.1738057 magnetization
Broyden mixing:
rms(total) = 0.13343E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.15152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.8044 2.2164 2.2164 1.2652 1.1063 1.1063 0.9932 0.9932 0.7812 0.7812
0.2507 0.6342 0.5556 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.65806125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56082053
PAW double counting = 34596.54848420 -33926.91966471
entropy T*S EENTRO = -0.02579690
eigenvalues EBANDS = -2583.57700201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93761664 eV
energy without entropy = -444.91181974 energy(sigma->0) = -444.92901767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1813312E-02 (-0.4088299E-04)
number of electron 325.9999884 magnetization
augmentation part 9.1757851 magnetization
Broyden mixing:
rms(total) = 0.55869E-02 rms(broyden)= 0.55800E-02
rms(prec ) = 0.65496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
3.0360 2.7603 2.2717 1.2063 1.2063 1.1255 1.1255 0.9798 0.9798 0.8110
0.8110 0.2507 0.6741 0.5531 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.53805077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56617398
PAW double counting = 34592.39497216 -33922.76629441
entropy T*S EENTRO = -0.02558519
eigenvalues EBANDS = -2583.70424922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93942995 eV
energy without entropy = -444.91384476 energy(sigma->0) = -444.93090156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1273705E-02 (-0.4276106E-04)
number of electron 325.9999884 magnetization
augmentation part 9.1781626 magnetization
Broyden mixing:
rms(total) = 0.30982E-02 rms(broyden)= 0.30394E-02
rms(prec ) = 0.35661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
3.8027 2.6887 2.2923 1.5423 1.0937 1.0937 1.0937 1.0937 0.8999 0.8999
0.2507 0.8185 0.8185 0.6660 0.5535 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.34290041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56491173
PAW double counting = 34587.34868265 -33917.71786687
entropy T*S EENTRO = -0.02536819
eigenvalues EBANDS = -2583.90176607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94070366 eV
energy without entropy = -444.91533547 energy(sigma->0) = -444.93224759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5805974E-03 (-0.1320600E-04)
number of electron 325.9999884 magnetization
augmentation part 9.1771456 magnetization
Broyden mixing:
rms(total) = 0.28657E-02 rms(broyden)= 0.28487E-02
rms(prec ) = 0.32338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
4.7889 2.6334 2.3666 1.4481 1.4481 1.2168 1.2168 1.0339 1.0339 0.2507
0.8564 0.8564 0.8553 0.8553 0.6623 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38050.10580706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56294520
PAW double counting = 34588.04098579 -33918.40832674
entropy T*S EENTRO = -0.02559435
eigenvalues EBANDS = -2584.13909060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94128426 eV
energy without entropy = -444.91568990 energy(sigma->0) = -444.93275281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2611883E-03 (-0.4854043E-05)
number of electron 325.9999884 magnetization
augmentation part 9.1783671 magnetization
Broyden mixing:
rms(total) = 0.12626E-02 rms(broyden)= 0.12405E-02
rms(prec ) = 0.14330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
5.6734 2.6183 2.3962 1.5400 1.5400 1.0580 1.0580 1.2382 0.2507 1.0370
1.0370 0.9404 0.9404 0.8312 0.8312 0.6698 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.98225328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56199002
PAW double counting = 34587.39587890 -33917.76265587
entropy T*S EENTRO = -0.02543712
eigenvalues EBANDS = -2584.26267160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94154545 eV
energy without entropy = -444.91610832 energy(sigma->0) = -444.93306640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1209998E-03 (-0.2525497E-05)
number of electron 325.9999884 magnetization
augmentation part 9.1787358 magnetization
Broyden mixing:
rms(total) = 0.20943E-02 rms(broyden)= 0.20915E-02
rms(prec ) = 0.23588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
6.0932 2.6171 2.6171 1.9502 1.9502 1.1266 1.1266 1.0755 1.0755 0.2507
1.0821 0.9235 0.9235 0.9548 0.8401 0.8401 0.6677 0.5528 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.89186493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56193203
PAW double counting = 34587.43742343 -33917.80494270
entropy T*S EENTRO = -0.02536072
eigenvalues EBANDS = -2584.35245706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94166644 eV
energy without entropy = -444.91630573 energy(sigma->0) = -444.93321287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7382847E-04 (-0.1719702E-05)
number of electron 325.9999884 magnetization
augmentation part 9.1779144 magnetization
Broyden mixing:
rms(total) = 0.67077E-03 rms(broyden)= 0.65888E-03
rms(prec ) = 0.75066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
6.8031 2.6731 2.6731 1.9066 1.9066 1.2437 1.2437 0.9674 0.9674 1.1287
0.9761 0.9761 0.2507 0.8388 0.8388 0.8422 0.8422 0.6669 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.81946812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56373546
PAW double counting = 34590.07226490 -33920.44121409
entropy T*S EENTRO = -0.02546540
eigenvalues EBANDS = -2584.42519653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94174027 eV
energy without entropy = -444.91627487 energy(sigma->0) = -444.93325181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2079192E-04 (-0.4754052E-06)
number of electron 325.9999884 magnetization
augmentation part 9.1778866 magnetization
Broyden mixing:
rms(total) = 0.61491E-03 rms(broyden)= 0.61485E-03
rms(prec ) = 0.69201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
7.0679 2.6966 2.6966 2.2231 1.3065 1.3065 1.5227 1.1098 1.1098 1.1583
1.0202 1.0202 0.2507 0.8797 0.8797 0.8382 0.8382 0.8152 0.6679 0.5528
0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.77482182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56276199
PAW double counting = 34589.79441893 -33920.16306959
entropy T*S EENTRO = -0.02547827
eigenvalues EBANDS = -2584.46917582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94176107 eV
energy without entropy = -444.91628280 energy(sigma->0) = -444.93326831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1267260E-04 (-0.4962827E-06)
number of electron 325.9999884 magnetization
augmentation part 9.1778370 magnetization
Broyden mixing:
rms(total) = 0.18799E-03 rms(broyden)= 0.18486E-03
rms(prec ) = 0.23070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
7.3901 3.1014 2.4930 2.4930 1.2954 1.2954 1.3797 1.3797 1.1624 1.1624
0.2507 0.9890 0.9890 0.9573 0.9573 0.8452 0.8452 0.8534 0.8534 0.6674
0.5528 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.72901500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56176825
PAW double counting = 34589.32323891 -33919.69134889
entropy T*S EENTRO = -0.02551793
eigenvalues EBANDS = -2584.51450259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94177374 eV
energy without entropy = -444.91625581 energy(sigma->0) = -444.93326776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1787450E-04 (-0.2135151E-06)
number of electron 325.9999884 magnetization
augmentation part 9.1777660 magnetization
Broyden mixing:
rms(total) = 0.33988E-03 rms(broyden)= 0.33880E-03
rms(prec ) = 0.37704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
7.6556 3.1798 2.7839 2.3436 1.7654 1.7654 1.1392 1.1392 1.2206 1.2206
1.0069 1.0069 0.2507 1.0010 1.0010 0.8845 0.8845 0.8487 0.8487 0.8690
0.6674 0.5528 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.68071693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56148129
PAW double counting = 34589.41043096 -33919.77872212
entropy T*S EENTRO = -0.02554625
eigenvalues EBANDS = -2584.56232207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94179161 eV
energy without entropy = -444.91624537 energy(sigma->0) = -444.93327620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1046774E-04 (-0.1177811E-06)
number of electron 325.9999884 magnetization
augmentation part 9.1777941 magnetization
Broyden mixing:
rms(total) = 0.26176E-03 rms(broyden)= 0.26172E-03
rms(prec ) = 0.29231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
7.7884 3.5999 2.7868 2.1308 2.1308 1.1894 1.1894 1.3102 1.3102 1.3430
1.3430 1.0009 1.0009 0.2507 0.9326 0.9326 0.8535 0.8535 0.8679 0.8679
0.8569 0.6676 0.5528 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.64630763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56144746
PAW double counting = 34589.46087255 -33919.82926102
entropy T*S EENTRO = -0.02554875
eigenvalues EBANDS = -2584.59660819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94180208 eV
energy without entropy = -444.91625333 energy(sigma->0) = -444.93328583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5563477E-05 (-0.7080650E-07)
number of electron 325.9999884 magnetization
augmentation part 9.1777941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23347.25172930
-Hartree energ DENC = -38049.62383307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56147589
PAW double counting = 34589.53070684 -33919.89923851
entropy T*S EENTRO = -0.02553099
eigenvalues EBANDS = -2584.61899132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94180764 eV
energy without entropy = -444.91627666 energy(sigma->0) = -444.93329732
--------------------------------------------------------------------------------------------------------
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 -89.5518 2 -89.5884 3 -89.5524 4 -89.5721 5 -89.7803
6 -89.7425 7 -89.4332 8 -89.9032 9 -89.4462 10 -89.8962
11 -91.2519 12 -89.5278 13 -89.5727 14 -89.5428 15 -89.6338
16 -89.6780 17 -89.7387 18 -89.5441 19 -89.8891 20 -89.5622
21 -89.8997 22 -89.5498 23 -89.6106 24 -89.5533 25 -89.5566
26 -89.9175 27 -89.7546 28 -89.4100 29 -89.9069 30 -89.4391
31 -89.8988 32 -89.5339 33 -89.5754 34 -89.5354 35 -89.6182
36 -89.6502 37 -89.9122 38 -89.5899 39 -89.8888 40 -89.6050
41 -89.9008 42 -91.1028 43 -76.7139 44 -76.5785 45 -76.6984
46 -76.6991 47 -76.4774 48 -76.3321 49 -76.6986 50 -76.7000
51 -76.4513 52 -76.5482 53 -76.6925 54 -76.6988 55 -76.5441
56 -76.7840 57 -76.6997 58 -76.6939 59 -39.7826 60 -40.0041
61 -40.0342 62 -39.6952 63 -40.4805 64 -40.0315 65 -40.0076
66 -40.4617 67 -39.6924 68 -40.0139 69 -40.0317 70 -39.7536
71 -40.0336 72 -40.0017 73 -38.4127 74 -70.1374 75 -81.2073
76 -80.9868 77 -81.0012 78 -81.5115 79 -78.3486 80 -80.2242
E-fermi : -0.4687 XC(G=0): -5.5304 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7154 2.00000
2 -25.5206 2.00000
3 -25.0626 2.00000
4 -24.9999 2.00000
5 -23.4946 2.00000
6 -22.6261 2.00000
7 -21.4342 2.00000
8 -21.3909 2.00000
9 -21.3538 2.00000
10 -20.9034 2.00000
11 -20.9024 2.00000
12 -20.9009 2.00000
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14 -20.8581 2.00000
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16 -20.7509 2.00000
17 -20.7377 2.00000
18 -20.7214 2.00000
19 -20.5878 2.00000
20 -20.4632 2.00000
21 -20.4028 2.00000
22 -20.1905 2.00000
23 -16.2925 2.00000
24 -12.0909 2.00000
25 -11.4401 2.00000
26 -11.1302 2.00000
27 -11.0171 2.00000
28 -10.8343 2.00000
29 -10.7314 2.00000
30 -10.4859 2.00000
31 -10.4672 2.00000
32 -10.3541 2.00000
33 -10.2807 2.00000
34 -10.0921 2.00000
35 -10.0746 2.00000
36 -9.9725 2.00000
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39 -9.8002 2.00000
40 -9.7825 2.00000
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52 -8.5084 2.00000
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55 -8.2417 2.00000
56 -8.1571 2.00000
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63 -7.4192 2.00000
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65 -7.3590 2.00000
66 -7.3362 2.00000
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68 -6.9531 2.00000
69 -6.8377 2.00000
70 -6.7864 2.00000
71 -6.7423 2.00000
72 -6.6797 2.00000
73 -6.5917 2.00000
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76 -6.4848 2.00000
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78 -6.3404 2.00000
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80 -6.1761 2.00000
81 -6.0798 2.00000
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84 -5.9081 2.00000
85 -5.8672 2.00000
86 -5.7090 2.00000
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88 -5.5114 2.00000
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92 -5.4032 2.00000
93 -5.3276 2.00000
94 -5.2944 2.00000
95 -5.2565 2.00000
96 -5.0926 2.00000
97 -5.0570 2.00000
98 -4.9388 2.00000
99 -4.8664 2.00000
100 -4.7633 2.00000
101 -4.7262 2.00000
102 -4.7203 2.00000
103 -4.6816 2.00000
104 -4.5931 2.00000
105 -4.5794 2.00000
106 -4.5276 2.00000
107 -4.4575 2.00000
108 -4.4412 2.00000
109 -4.4265 2.00000
110 -4.3596 2.00000
111 -4.3415 2.00000
112 -4.3338 2.00000
113 -4.2985 2.00000
114 -4.2243 2.00000
115 -4.1959 2.00000
116 -4.1814 2.00000
117 -4.1548 2.00000
118 -4.1298 2.00000
119 -3.9662 2.00000
120 -3.9300 2.00000
121 -3.8638 2.00000
122 -3.8275 2.00000
123 -3.8216 2.00000
124 -3.7914 2.00000
125 -3.6991 2.00000
126 -3.5654 2.00000
127 -3.4916 2.00000
128 -3.4582 2.00000
129 -3.4479 2.00000
130 -3.3871 2.00000
131 -3.2959 2.00000
132 -3.2557 2.00000
133 -3.2165 2.00000
134 -3.1992 2.00000
135 -3.1886 2.00000
136 -2.9232 2.00000
137 -2.8907 2.00000
138 -2.6996 2.00000
139 -2.5528 2.00000
140 -2.4012 2.00000
141 -2.3983 2.00000
142 -2.3849 2.00000
143 -2.2798 2.00000
144 -2.1891 2.00000
145 -2.0789 2.00000
146 -2.0704 2.00000
147 -2.0477 2.00000
148 -2.0278 2.00000
149 -1.9829 2.00000
150 -1.9647 2.00000
151 -1.9397 2.00000
152 -1.9023 2.00000
153 -1.8576 2.00000
154 -1.8360 2.00000
155 -1.6942 2.00000
156 -1.6696 2.00000
157 -1.5903 2.00000
158 -1.5030 2.00000
159 -1.3924 2.00000
160 -1.1730 2.00001
161 -0.9930 2.00132
162 -0.7214 2.07048
163 -0.4118 0.53927
164 -0.3772 0.30800
165 0.5740 -0.00000
166 0.9031 -0.00000
167 0.9051 -0.00000
168 0.9578 -0.00000
169 0.9690 -0.00000
170 0.9717 -0.00000
171 1.1380 -0.00000
172 1.1660 -0.00000
173 1.2076 -0.00000
174 1.2574 -0.00000
175 1.2996 -0.00000
176 1.4619 -0.00000
177 1.4896 -0.00000
178 1.6424 -0.00000
179 1.7730 -0.00000
180 1.8401 -0.00000
181 1.9524 -0.00000
182 1.9632 -0.00000
183 2.3285 -0.00000
184 2.3352 -0.00000
185 2.4123 -0.00000
186 2.4684 -0.00000
187 2.5057 -0.00000
188 2.5297 -0.00000
189 2.6468 -0.00000
190 2.6874 -0.00000
191 2.7208 -0.00000
192 2.7429 -0.00000
193 2.7670 -0.00000
194 2.7841 -0.00000
195 2.8242 -0.00000
196 3.0717 -0.00000
197 3.0835 -0.00000
198 3.1409 -0.00000
199 3.2470 -0.00000
200 3.3658 -0.00000
201 3.4121 -0.00000
202 3.4394 -0.00000
203 3.4718 -0.00000
204 3.4788 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7130 2.00000
2 -25.5219 2.00000
3 -25.0623 2.00000
4 -24.9990 2.00000
5 -23.4940 2.00000
6 -22.6252 2.00000
7 -21.2773 2.00000
8 -21.2751 2.00000
9 -21.2440 2.00000
10 -21.2420 2.00000
11 -21.1980 2.00000
12 -21.1589 2.00000
13 -20.8519 2.00000
14 -20.7626 2.00000
15 -20.7160 2.00000
16 -20.5878 2.00000
17 -20.5840 2.00000
18 -20.5816 2.00000
19 -20.5448 2.00000
20 -20.5416 2.00000
21 -20.3738 2.00000
22 -20.3299 2.00000
23 -16.2914 2.00000
24 -11.5670 2.00000
25 -11.5576 2.00000
26 -10.9851 2.00000
27 -10.9694 2.00000
28 -10.9051 2.00000
29 -10.6947 2.00000
30 -10.5794 2.00000
31 -10.5650 2.00000
32 -10.5517 2.00000
33 -10.4511 2.00000
34 -10.3612 2.00000
35 -10.3159 2.00000
36 -10.1642 2.00000
37 -10.0559 2.00000
38 -10.0317 2.00000
39 -10.0254 2.00000
40 -9.7460 2.00000
41 -9.5607 2.00000
42 -9.5221 2.00000
43 -9.3676 2.00000
44 -9.3369 2.00000
45 -9.2509 2.00000
46 -9.1873 2.00000
47 -9.1647 2.00000
48 -9.1121 2.00000
49 -9.1090 2.00000
50 -8.7983 2.00000
51 -8.4838 2.00000
52 -8.4168 2.00000
53 -8.2236 2.00000
54 -8.1847 2.00000
55 -8.1814 2.00000
56 -8.1037 2.00000
57 -8.0500 2.00000
58 -7.8442 2.00000
59 -7.7824 2.00000
60 -7.6748 2.00000
61 -7.4463 2.00000
62 -7.3566 2.00000
63 -7.2703 2.00000
64 -7.2657 2.00000
65 -7.2230 2.00000
66 -7.2018 2.00000
67 -7.1596 2.00000
68 -7.1431 2.00000
69 -6.8833 2.00000
70 -6.6438 2.00000
71 -6.5435 2.00000
72 -6.5093 2.00000
73 -6.4086 2.00000
74 -6.4076 2.00000
75 -6.2342 2.00000
76 -6.2294 2.00000
77 -6.1355 2.00000
78 -6.0638 2.00000
79 -6.0236 2.00000
80 -5.9394 2.00000
81 -5.9043 2.00000
82 -5.7447 2.00000
83 -5.7248 2.00000
84 -5.6536 2.00000
85 -5.6300 2.00000
86 -5.5580 2.00000
87 -5.5060 2.00000
88 -5.4486 2.00000
89 -5.3966 2.00000
90 -5.3597 2.00000
91 -5.2618 2.00000
92 -5.2317 2.00000
93 -5.1903 2.00000
94 -5.1805 2.00000
95 -5.1404 2.00000
96 -5.0939 2.00000
97 -5.0909 2.00000
98 -5.0618 2.00000
99 -4.9442 2.00000
100 -4.9047 2.00000
101 -4.8738 2.00000
102 -4.8256 2.00000
103 -4.7398 2.00000
104 -4.7201 2.00000
105 -4.7111 2.00000
106 -4.6258 2.00000
107 -4.6221 2.00000
108 -4.5592 2.00000
109 -4.4591 2.00000
110 -4.4247 2.00000
111 -4.3856 2.00000
112 -4.3529 2.00000
113 -4.3202 2.00000
114 -4.3105 2.00000
115 -4.2457 2.00000
116 -4.2133 2.00000
117 -4.1638 2.00000
118 -4.0508 2.00000
119 -4.0408 2.00000
120 -4.0039 2.00000
121 -3.9843 2.00000
122 -3.8497 2.00000
123 -3.8084 2.00000
124 -3.7128 2.00000
125 -3.7073 2.00000
126 -3.6923 2.00000
127 -3.6570 2.00000
128 -3.6282 2.00000
129 -3.5648 2.00000
130 -3.5515 2.00000
131 -3.4316 2.00000
132 -3.3872 2.00000
133 -3.2162 2.00000
134 -3.1642 2.00000
135 -3.1102 2.00000
136 -3.0906 2.00000
137 -3.0153 2.00000
138 -2.9817 2.00000
139 -2.8408 2.00000
140 -2.8288 2.00000
141 -2.8136 2.00000
142 -2.7668 2.00000
143 -2.7099 2.00000
144 -2.6694 2.00000
145 -2.6229 2.00000
146 -2.5513 2.00000
147 -2.4444 2.00000
148 -2.4108 2.00000
149 -2.3361 2.00000
150 -2.0622 2.00000
151 -2.0525 2.00000
152 -1.9671 2.00000
153 -1.9466 2.00000
154 -1.9311 2.00000
155 -1.9123 2.00000
156 -1.7677 2.00000
157 -1.7583 2.00000
158 -1.6754 2.00000
159 -1.6601 2.00000
160 -1.6173 2.00000
161 -1.5964 2.00000
162 -1.4590 2.00000
163 -1.4509 2.00000
164 -0.3837 0.34784
165 0.6340 -0.00000
166 0.6529 -0.00000
167 1.1112 -0.00000
168 1.1216 -0.00000
169 1.7807 -0.00000
170 1.8135 -0.00000
171 1.8610 -0.00000
172 1.8738 -0.00000
173 1.8885 -0.00000
174 1.9280 -0.00000
175 2.0543 -0.00000
176 2.0575 -0.00000
177 2.2452 -0.00000
178 2.2668 -0.00000
179 2.4361 -0.00000
180 2.4505 -0.00000
181 2.5106 -0.00000
182 2.5231 -0.00000
183 2.6316 -0.00000
184 2.6375 -0.00000
185 2.6462 -0.00000
186 2.6639 -0.00000
187 2.6653 -0.00000
188 2.6673 -0.00000
189 2.8554 -0.00000
190 2.8616 -0.00000
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192 2.9307 -0.00000
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200 3.7603 -0.00000
201 3.7699 -0.00000
202 3.7800 -0.00000
203 3.8643 -0.00000
204 3.8866 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7148 2.00000
2 -25.5201 2.00000
3 -25.0623 2.00000
4 -24.9996 2.00000
5 -23.4942 2.00000
6 -22.6256 2.00000
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10 -20.9023 2.00000
11 -20.9022 2.00000
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25 -11.8131 2.00000
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106 -4.5957 2.00000
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128 -3.3070 2.00000
129 -3.2096 2.00000
130 -3.1847 2.00000
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135 -2.9061 2.00000
136 -2.8757 2.00000
137 -2.7267 2.00000
138 -2.6987 2.00000
139 -2.6702 2.00000
140 -2.5978 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29446.76548-35026.53377 28926.95438 151.71579 -47.26994 -0.78870
Hartree 33884.40744-28722.43091 32887.56851 74.24526 -19.27563 14.02939
E(xc) -1328.16863 -1329.20633 -1327.06415 0.29629 -0.09627 -0.09154
Local -67597.04314 59484.04155-66034.06677 -221.04789 54.28925 -22.96334
n-local 897.26931 904.93029 908.89378 1.06662 -1.99167 0.84517
augment -23.16157 -20.05082 -24.76453 -0.74511 1.21444 2.01191
Kinetic 4572.75824 4544.90605 4495.38784 -6.13489 13.11483 6.44320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6162101 -19.7872883 -22.5342786 -0.6039205 -0.0149806 -0.5139029
in kB -1.9929168 -15.0731092 -17.1656489 -0.4600408 -0.0114116 -0.3914692
external PRESSURE = -11.4105583 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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0.405E+02 -.856E+02 0.314E+02 -.456E+02 0.865E+02 -.360E+02 0.509E+01 -.922E+00 0.451E+01 -.612E-04 -.417E-04 -.245E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.801E+00 -.467E+01 -.330E-04 0.146E-03 -.418E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.852E+00 0.470E+01 -.228E-04 0.431E-04 0.198E-04
0.414E+02 -.843E+02 -.287E+02 -.465E+02 0.853E+02 0.332E+02 0.513E+01 -.102E+01 -.443E+01 -.656E-04 -.247E-04 0.849E-04
0.362E+02 -.113E+03 0.184E+02 -.404E+02 0.119E+03 -.239E+02 0.379E+01 -.556E+01 0.531E+01 -.572E-04 0.939E-04 -.175E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.852E+00 -.470E+01 0.584E-05 0.467E-04 0.317E-04
-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.870E+00 0.464E+01 -.325E-04 0.146E-03 0.288E-04
-.346E+02 -.116E+03 0.250E+02 0.401E+02 0.122E+03 -.255E+02 -.552E+01 -.607E+01 0.308E+00 -.592E-04 -.524E-04 0.518E-04
0.362E+02 -.817E+02 0.302E+02 -.412E+02 0.825E+02 -.346E+02 0.505E+01 -.828E+00 0.443E+01 0.767E-04 -.221E-04 0.839E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.819E+00 -.468E+01 0.327E-04 0.139E-03 0.972E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.861E+00 0.470E+01 -.248E-04 0.421E-04 0.188E-04
0.352E+02 -.838E+02 -.338E+02 -.403E+02 0.848E+02 0.383E+02 0.508E+01 -.919E+00 -.453E+01 -.710E-04 -.327E-04 0.690E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.840E+00 -.470E+01 0.106E-06 0.432E-04 0.263E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.828E+00 0.465E+01 -.300E-04 0.147E-03 0.191E-04
0.931E+01 -.573E+02 -.359E+01 -.915E+01 0.511E+02 0.278E+01 -.268E+00 0.693E+01 0.101E+01 0.365E-04 -.257E-03 -.615E-04
0.484E+02 -.498E+03 -.858E+02 -.552E+02 0.509E+03 0.935E+02 0.711E+01 -.101E+02 -.819E+01 0.433E-05 0.533E-04 -.112E-03
-.209E+03 -.783E+03 -.861E+02 0.253E+03 0.799E+03 0.783E+02 -.441E+02 -.162E+02 0.782E+01 -.347E-03 -.449E-03 -.605E-03
0.575E+02 -.778E+03 0.354E+03 -.595E+02 0.795E+03 -.400E+03 0.195E+01 -.161E+02 0.463E+02 0.255E-03 -.337E-03 0.864E-03
0.535E+02 -.794E+03 -.329E+03 -.673E+02 0.811E+03 0.372E+03 0.139E+02 -.172E+02 -.435E+02 -.131E-03 -.479E-03 -.987E-03
0.177E+03 -.753E+03 0.357E+01 -.213E+03 0.765E+03 0.928E+01 0.360E+02 -.114E+02 -.131E+02 0.272E-03 -.165E-03 0.144E-03
0.411E+02 -.854E+03 -.667E+02 -.428E+02 0.901E+03 0.731E+02 0.170E+01 -.478E+02 -.641E+01 0.179E-03 -.126E-02 -.395E-03
-.206E+03 -.838E+03 0.273E+03 0.218E+03 0.849E+03 -.286E+03 -.123E+02 -.116E+02 0.139E+02 -.919E-03 -.868E-03 0.149E-02
-----------------------------------------------------------------------------------------------
-.830E+02 0.383E+02 0.334E+02 -.284E-13 0.909E-12 0.000E+00 0.830E+02 -.383E+02 -.333E+02 -.148E-02 0.136E-03 0.402E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50556 7.78904 0.68203 -0.000618 0.002121 -0.006537
6.50976 9.75640 4.81697 -0.006168 -0.001105 -0.018556
0.75738 7.78313 2.08603 0.002506 -0.002756 0.006814
0.75800 9.71037 3.44228 -0.002509 0.003043 0.010611
6.57611 13.72329 4.73669 -0.081437 -0.105267 -0.023630
0.78753 13.61156 3.32000 0.022649 0.038407 0.050892
6.49357 11.62211 0.71971 0.037979 -0.019772 -0.020788
6.47753 5.81640 4.79022 0.002064 -0.000921 0.006398
0.76099 11.61149 2.08004 0.005095 0.011897 -0.013190
0.72891 5.79725 3.40295 0.000983 0.001128 -0.008432
2.51145 16.66101 5.66176 -0.390649 -0.322979 -0.132845
6.50861 7.79934 6.12250 0.002230 -0.005744 -0.003093
6.50820 9.73161 10.17782 0.002810 -0.004940 -0.012052
0.75925 7.82140 7.52182 0.001397 -0.014546 -0.000595
0.76653 9.80483 8.80743 -0.005275 -0.013478 0.044789
6.51161 13.60384 10.28368 0.085520 0.044994 0.020226
0.76675 13.71785 8.93938 0.041659 -0.002292 -0.084128
6.52019 11.75383 6.08509 -0.000559 0.008552 0.001764
6.47793 5.79684 10.21390 0.000680 0.001853 0.006829
0.76593 11.77859 7.48407 -0.003039 0.213460 0.126392
0.73138 5.82402 8.83259 0.000813 -0.006838 -0.004505
2.67416 7.78895 0.68329 0.003450 -0.000274 -0.006527
2.67881 9.74478 4.80786 0.003120 0.040267 -0.009787
4.59022 7.79316 2.08571 0.002890 -0.003822 0.012066
4.59782 9.71987 3.44572 0.002813 -0.039608 0.027402
2.70017 13.66215 4.69012 0.101389 0.138597 0.040945
4.65091 13.67231 3.36537 -0.026127 0.026193 0.019312
2.70173 11.61911 0.73694 -0.027903 0.006397 -0.021855
2.64478 5.80908 4.78830 0.000202 0.006506 0.010056
4.60657 11.65144 2.13568 0.014507 -0.041294 -0.090252
4.56150 5.80519 3.40387 0.001368 0.007677 -0.012838
2.67163 7.79180 6.12159 0.004455 0.003998 -0.010638
2.68481 9.73345 10.18360 -0.003593 0.006194 -0.003008
4.58976 7.80730 7.51310 0.000870 0.003195 0.010423
4.59577 9.78443 8.80149 -0.000703 0.004908 0.013396
2.69043 13.59766 10.30330 -0.143033 -0.018231 0.047647
4.59065 13.67393 8.93356 -0.060397 -0.036737 -0.076607
2.68780 11.73135 6.09753 -0.025721 0.115602 -0.003798
2.64664 5.79696 10.21561 0.000380 -0.000345 0.008675
4.60548 11.76904 7.48998 0.004780 -0.015526 0.041976
4.56179 5.81554 8.83157 0.000794 -0.003458 -0.008325
4.63230 16.70429 8.05838 -0.006319 0.085720 -0.133985
2.69478 15.04173 5.63795 -0.008449 -0.047347 -0.140243
0.85952 14.93634 2.28200 0.013968 0.005291 0.043698
2.56165 4.50688 5.86005 0.006470 0.004034 -0.001119
0.64366 4.48710 2.34063 0.005724 -0.001481 0.001945
2.78318 14.92142 0.50342 0.074365 -0.009476 -0.031282
0.94951 15.23946 8.35114 0.614825 -0.270913 0.339909
2.56073 4.49067 0.44507 0.004688 -0.001323 -0.003503
0.64648 4.53916 7.74036 0.004853 -0.003322 0.001298
6.58891 15.02446 5.76959 -0.156888 -0.174977 0.013165
4.70863 14.96516 2.28771 0.023005 -0.017178 0.076250
6.39167 4.51622 5.86419 0.006253 -0.002391 -0.001209
4.47819 4.49641 2.33980 0.005308 0.000676 0.002494
6.60868 14.93754 0.47514 -0.009864 -0.012909 -0.029832
4.54045 15.08505 8.04760 0.112105 0.083494 0.115086
6.39304 4.49103 0.44382 0.006093 0.000495 -0.004221
4.47656 4.52713 7.74365 0.006411 -0.004625 0.002609
0.09755 15.03667 1.62702 -0.036576 -0.020707 -0.024031
7.15213 4.43439 6.51677 -0.001543 0.006551 -0.002763
1.40269 4.39899 1.68885 -0.002576 0.005597 0.001931
2.01460 15.03534 1.14858 -0.008840 -0.006345 -0.004760
0.50180 15.84013 7.74489 -0.480102 0.010520 -0.188771
7.15171 4.40272 1.09619 -0.002438 0.003692 -0.002976
1.40902 4.44733 7.09159 -0.002485 0.004215 0.001154
7.26124 15.72779 5.71065 0.018557 0.149676 -0.145889
3.94074 15.05275 1.63331 -0.037312 -0.031387 0.031528
3.32090 4.42297 6.51329 0.000904 0.008424 -0.003357
5.23675 4.40692 1.68756 -0.002064 0.007447 0.002639
5.84965 15.03796 1.13289 -0.047159 0.034314 0.034849
3.31998 4.40406 1.09680 -0.003641 0.005184 -0.001399
5.23815 4.44129 7.09275 -0.001496 0.002492 0.001496
3.36323 18.97886 7.05012 -0.104988 0.682664 0.194990
3.54838 17.36030 6.84829 0.264712 0.286891 -0.476716
6.13510 17.18999 7.80016 -0.377322 -0.070835 0.062066
2.42116 17.16315 4.14730 -0.084882 0.022687 0.375198
4.18259 17.24858 9.49553 0.096110 -0.070426 -0.411764
0.97397 16.90345 6.20924 0.473187 0.086183 -0.265276
3.32357 19.94606 7.18773 -0.056185 -0.253424 0.023475
4.42263 17.97509 5.45362 0.123919 -0.522234 0.612689
-----------------------------------------------------------------------------------
total drift: 0.049368 0.018642 0.052856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9418076437 eV
energy without entropy= -444.9162766582 energy(sigma->0) = -444.93329732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.161 1.788
6 0.708 0.931 0.152 1.791
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.619 0.919 0.459 1.997
12 0.725 0.928 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.710 0.931 0.151 1.792
17 0.703 0.914 0.171 1.788
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.915 0.055 1.695
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.910 0.155 1.771
27 0.709 0.922 0.151 1.782
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.930 0.151 1.791
37 0.705 0.916 0.158 1.779
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.621 0.938 0.475 2.034
43 1.238 2.964 0.005 4.207
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.235 2.970 0.009 4.214
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.238 2.967 0.005 4.210
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.155
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 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.014 2.027 0.009 3.049
75 1.474 3.746 0.006 5.226
76 1.476 3.744 0.006 5.226
77 1.476 3.741 0.006 5.223
78 1.472 3.750 0.004 5.226
79 1.471 3.743 0.007 5.221
80 1.499 3.593 0.003 5.096
--------------------------------------------------
tot 61.81 110.31 4.96 177.08
total amount of memory used by VASP MPI-rank0 810197. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9182. 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): 821.108
User time (sec): 819.397
System time (sec): 1.712
Elapsed time (sec): 821.224
Maximum memory used (kb): 1582740.
Average memory used (kb): N/A
Minor page faults: 173059
Major page faults: 0
Voluntary context switches: 9432