iterations/neb0_image02_iter4_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 08:41:45
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.350 0.657 0.521- 76 1.58 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.541 0.822- 48 1.60 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.60 75 1.61 56 1.64 74 1.69
43 0.355 0.592 0.520- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.749- 63 0.97 17 1.60
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.027 0.624 0.734- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.730 0.641- 74 1.14
74 0.469 0.686 0.633- 73 1.14 11 1.69 42 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.376 0.681 0.388- 11 1.58
77 0.559 0.681 0.875- 42 1.60
78 0.145 0.669 0.544- 11 1.62
79 0.425 0.793 0.666- 80 1.69
80 0.572 0.779 0.554- 79 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848013070 0.306836680 0.063279520
0.848366240 0.385071740 0.444604490
0.097838650 0.306820100 0.193129920
0.098255560 0.382992940 0.318034940
0.854549180 0.540986900 0.435399860
0.103301440 0.537166410 0.308004880
0.848858140 0.458047150 0.065383890
0.844338120 0.228991740 0.442026160
0.099039970 0.458182790 0.192937670
0.094350880 0.228347250 0.314190190
0.349876450 0.656812260 0.520657520
0.847943470 0.307444770 0.564285660
0.849147470 0.383244160 0.938942680
0.097946190 0.307676340 0.693350900
0.099130210 0.385700760 0.812186970
0.850251350 0.536705610 0.949483230
0.098789900 0.540811520 0.821948750
0.849947850 0.463954520 0.562552050
0.844336660 0.228251530 0.942777960
0.099097880 0.464309110 0.692594590
0.094342850 0.229071110 0.815041700
0.347794860 0.306799890 0.063316830
0.348688280 0.384745590 0.444220830
0.597948170 0.306765280 0.192910170
0.598762180 0.382961670 0.317731310
0.354563010 0.538980290 0.433576190
0.605399470 0.537779030 0.308152170
0.349360560 0.457933910 0.066029810
0.344461810 0.228856160 0.441985220
0.599826430 0.458430950 0.193548880
0.594425060 0.228271520 0.313954350
0.347941370 0.307259850 0.564312340
0.348817770 0.383231250 0.939152840
0.597947100 0.307557860 0.693308330
0.599009610 0.385399020 0.812508640
0.348384090 0.536577010 0.950580190
0.597616660 0.539287130 0.823473250
0.349469570 0.463194570 0.563213290
0.344240330 0.228230120 0.942847610
0.599844330 0.463736270 0.692315040
0.594265070 0.229013730 0.815096130
0.602238640 0.658889060 0.740513850
0.355441400 0.592339770 0.520261430
0.111835210 0.589522800 0.212244690
0.333441860 0.177675130 0.541446380
0.083321120 0.176692800 0.216054130
0.360870820 0.588724790 0.046068580
0.111721400 0.595748250 0.748936680
0.333315760 0.176620380 0.041103350
0.083531830 0.178148620 0.714850460
0.846565010 0.595115950 0.519730870
0.614535510 0.588933590 0.209560360
0.833435690 0.177895260 0.541714310
0.583555970 0.176596310 0.215870590
0.862001670 0.589227850 0.044241870
0.592036920 0.594374160 0.742877840
0.833553770 0.176652740 0.041074870
0.583418850 0.178085040 0.714946760
0.011940470 0.593269760 0.152088320
0.932699810 0.174628270 0.601914950
0.182294780 0.173186080 0.155872950
0.261400480 0.593293990 0.106328730
0.027473170 0.623607540 0.733661660
0.932401800 0.173276140 0.101433470
0.182879450 0.174736360 0.654782260
0.941349030 0.620951930 0.521391160
0.512848380 0.593190210 0.151036440
0.432579110 0.174398250 0.601712560
0.682435080 0.173155310 0.155566790
0.762214440 0.593209790 0.104880830
0.432350240 0.173159840 0.101263550
0.682734720 0.174763910 0.654808880
0.456454680 0.730140860 0.641329170
0.468644050 0.685566870 0.633385860
0.805477590 0.673190070 0.721257910
0.375678780 0.680715250 0.387539160
0.559175100 0.680899550 0.875270840
0.145236260 0.669433450 0.543759700
0.424797330 0.792928500 0.666368090
0.571669260 0.779053430 0.554054030
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)
0.84801307 0.30683668 0.06327952
0.84836624 0.38507174 0.44460449
0.09783865 0.30682010 0.19312992
0.09825556 0.38299294 0.31803494
0.85454918 0.54098690 0.43539986
0.10330144 0.53716641 0.30800488
0.84885814 0.45804715 0.06538389
0.84433812 0.22899174 0.44202616
0.09903997 0.45818279 0.19293767
0.09435088 0.22834725 0.31419019
0.34987645 0.65681226 0.52065752
0.84794347 0.30744477 0.56428566
0.84914747 0.38324416 0.93894268
0.09794619 0.30767634 0.69335090
0.09913021 0.38570076 0.81218697
0.85025135 0.53670561 0.94948323
0.09878990 0.54081152 0.82194875
0.84994785 0.46395452 0.56255205
0.84433666 0.22825153 0.94277796
0.09909788 0.46430911 0.69259459
0.09434285 0.22907111 0.81504170
0.34779486 0.30679989 0.06331683
0.34868828 0.38474559 0.44422083
0.59794817 0.30676528 0.19291017
0.59876218 0.38296167 0.31773131
0.35456301 0.53898029 0.43357619
0.60539947 0.53777903 0.30815217
0.34936056 0.45793391 0.06602981
0.34446181 0.22885616 0.44198522
0.59982643 0.45843095 0.19354888
0.59442506 0.22827152 0.31395435
0.34794137 0.30725985 0.56431234
0.34881777 0.38323125 0.93915284
0.59794710 0.30755786 0.69330833
0.59900961 0.38539902 0.81250864
0.34838409 0.53657701 0.95058019
0.59761666 0.53928713 0.82347325
0.34946957 0.46319457 0.56321329
0.34424033 0.22823012 0.94284761
0.59984433 0.46373627 0.69231504
0.59426507 0.22901373 0.81509613
0.60223864 0.65888906 0.74051385
0.35544140 0.59233977 0.52026143
0.11183521 0.58952280 0.21224469
0.33344186 0.17767513 0.54144638
0.08332112 0.17669280 0.21605413
0.36087082 0.58872479 0.04606858
0.11172140 0.59574825 0.74893668
0.33331576 0.17662038 0.04110335
0.08353183 0.17814862 0.71485046
0.84656501 0.59511595 0.51973087
0.61453551 0.58893359 0.20956036
0.83343569 0.17789526 0.54171431
0.58355597 0.17659631 0.21587059
0.86200167 0.58922785 0.04424187
0.59203692 0.59437416 0.74287784
0.83355377 0.17665274 0.04107487
0.58341885 0.17808504 0.71494676
0.01194047 0.59326976 0.15208832
0.93269981 0.17462827 0.60191495
0.18229478 0.17318608 0.15587295
0.26140048 0.59329399 0.10632873
0.02747317 0.62360754 0.73366166
0.93240180 0.17327614 0.10143347
0.18287945 0.17473636 0.65478226
0.94134903 0.62095193 0.52139116
0.51284838 0.59319021 0.15103644
0.43257911 0.17439825 0.60171256
0.68243508 0.17315531 0.15556679
0.76221444 0.59320979 0.10488083
0.43235024 0.17315984 0.10126355
0.68273472 0.17476391 0.65480888
0.45645468 0.73014086 0.64132917
0.46864405 0.68556687 0.63338586
0.80547759 0.67319007 0.72125791
0.37567878 0.68071525 0.38753916
0.55917510 0.68089955 0.87527084
0.14523626 0.66943345 0.54375970
0.42479733 0.79292850 0.66636809
0.57166926 0.77905343 0.55405403
position of ions in cartesian coordinates (Angst):
6.49840896 7.77100713 0.68577661
6.50111533 9.75240390 4.81829446
0.74974736 7.77058722 2.09299916
0.75294218 9.69975580 3.44662733
6.54849582 13.70114243 4.71854149
0.79160926 13.60438393 3.33792897
6.50488481 11.60059373 0.70858222
6.47024745 5.79949061 4.79035242
0.75895319 11.60402898 2.09091569
0.72302023 5.78316812 3.40496078
2.68113822 16.63455866 5.64250092
6.49787560 7.78640773 6.11531041
6.50710198 9.70611824 10.17556595
0.75057145 7.79227252 7.51402397
0.75964471 9.76833459 8.80188136
6.51556112 13.59271362 10.28979663
0.75703688 13.69670072 8.90767231
6.51323537 11.75020496 6.09652283
6.47023626 5.78074390 10.21712987
0.75939696 11.75918538 7.50582765
0.72295869 5.80150075 8.83281881
2.66518679 7.77007537 0.68618095
2.67203316 9.74414376 4.81413663
4.58213662 7.76919883 2.09061767
4.58837446 9.69896385 3.44333682
2.71705180 13.65032262 4.69877790
4.63923668 13.61989927 3.33952519
2.67718491 11.59772579 0.71558222
2.63964530 5.79605688 4.78990875
4.59652992 11.61031393 2.09753954
4.55513868 5.78125017 3.40240492
2.66630951 7.78172441 6.11559955
2.67302545 9.70579128 10.17784351
4.58212842 7.78927187 7.51356263
4.59027054 9.76069266 8.80536738
2.66970212 13.58945667 10.30168467
4.57959623 13.65809371 8.92419371
2.67802026 11.73095832 6.10368886
2.63794807 5.78020167 10.21788469
4.59666709 11.74467752 7.50279809
4.55391266 5.80004753 8.83340869
4.61501492 16.68715611 8.02514113
2.72378299 15.00171548 5.63820838
0.85700440 14.93037234 2.30015089
2.55519832 4.49983588 5.86779520
0.63849807 4.47495719 2.34143478
2.76538918 14.91016178 0.49925718
0.85613226 15.08803933 8.11642152
2.55423200 4.47312307 0.44544769
0.64011277 4.51182758 7.74702030
6.48731233 15.07202557 5.63245857
4.70924707 14.91544989 2.27106011
6.38670104 4.50541093 5.87069882
4.47184775 4.47251347 2.33944571
6.60560500 14.92290237 0.47946065
4.53683812 15.05323885 8.05076030
6.38760589 4.47394262 0.44513905
4.47079699 4.51021734 7.74806392
0.09150102 15.02526860 1.64822067
7.14737191 4.42267049 6.52310881
1.39694313 4.38614530 1.68923569
2.00313802 15.02588225 1.15231209
0.21052965 15.79360928 7.95088216
7.14508823 4.38842618 1.09926089
1.40142351 4.42540800 7.09604560
7.21365175 15.72635277 5.65045156
3.93000842 15.02325390 1.63682117
3.31489698 4.41684496 6.52091546
5.22956826 4.38536601 1.68591775
5.84092548 15.02374978 1.13662082
3.31314312 4.38548074 1.09741942
5.23186443 4.42610574 7.09633408
3.49785786 18.49169345 6.95025096
3.59126622 17.36280366 6.86416725
6.17245532 17.04934635 7.81645950
2.87886406 17.23993056 4.19986264
4.28501471 17.24459818 9.48553766
1.11295998 16.95420544 5.89286525
3.25526442 20.08186578 7.22160425
4.38075871 19.73046298 6.00442758
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2362
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090463E+04 (-0.1160802E+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 = 22026.55665713
-Hartree energ DENC = -36208.30943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79375812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00843143
eigenvalues EBANDS = -537.67426023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.46250722 eV
energy without entropy = 2090.45407579 energy(sigma->0) = 2090.45969674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230864E+04 (-0.2142980E+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 = 22026.55665713
-Hartree energ DENC = -36208.30943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79375812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00555132
eigenvalues EBANDS = -2768.53542806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.40154072 eV
energy without entropy = -140.40709204 energy(sigma->0) = -140.40339116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3222109E+03 (-0.3171514E+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 = 22026.55665713
-Hartree energ DENC = -36208.30943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79375812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02728933
eigenvalues EBANDS = -3090.71348511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.61243842 eV
energy without entropy = -462.58514909 energy(sigma->0) = -462.60334197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1334878E+02 (-0.1329130E+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 = 22026.55665713
-Hartree energ DENC = -36208.30943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79375812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03077408
eigenvalues EBANDS = -3104.05877567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.96121373 eV
energy without entropy = -475.93043965 energy(sigma->0) = -475.95095570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4740080E+00 (-0.4736845E+00)
number of electron 325.9999864 magnetization
augmentation part 12.3465941 magnetization
Broyden mixing:
rms(total) = 0.43393E+01 rms(broyden)= 0.43362E+01
rms(prec ) = 0.45413E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36208.30943212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79375812
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03071800
eigenvalues EBANDS = -3104.53283975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.43522173 eV
energy without entropy = -476.40450373 energy(sigma->0) = -476.42498240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2207996E+02 (-0.1487662E+02)
number of electron 325.9999830 magnetization
augmentation part 7.8943921 magnetization
Broyden mixing:
rms(total) = 0.40924E+01 rms(broyden)= 0.40905E+01
rms(prec ) = 0.44926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36595.91740392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02720858
PAW double counting = 19988.66466294 -19320.27780507
entropy T*S EENTRO = 0.01708629
eigenvalues EBANDS = -2715.30753975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.35525959 eV
energy without entropy = -454.37234589 energy(sigma->0) = -454.36095502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1376077E+01 (-0.4199196E+01)
number of electron 325.9999893 magnetization
augmentation part 9.6253998 magnetization
Broyden mixing:
rms(total) = 0.21970E+01 rms(broyden)= 0.21944E+01
rms(prec ) = 0.23359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1631 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36636.30797500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47611015
PAW double counting = 23642.16948882 -22971.77906514
entropy T*S EENTRO = -0.02252314
eigenvalues EBANDS = -2673.95374980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.97918278 eV
energy without entropy = -452.95665964 energy(sigma->0) = -452.97167507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6847737E+01 (-0.9292539E+00)
number of electron 325.9999887 magnetization
augmentation part 9.6796958 magnetization
Broyden mixing:
rms(total) = 0.13389E+01 rms(broyden)= 0.13387E+01
rms(prec ) = 0.14792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
0.4066 0.9463 2.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36683.37444515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34270512
PAW double counting = 29178.40015942 -28508.98825205
entropy T*S EENTRO = -0.01698466
eigenvalues EBANDS = -2623.93315983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13144580 eV
energy without entropy = -446.11446114 energy(sigma->0) = -446.12578425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1337895E+01 (-0.1722866E+01)
number of electron 325.9999827 magnetization
augmentation part 8.6361692 magnetization
Broyden mixing:
rms(total) = 0.14237E+01 rms(broyden)= 0.14148E+01
rms(prec ) = 0.15246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
1.9853 0.9715 0.3730 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36710.03447095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97888460
PAW double counting = 35149.43550656 -34481.32771114
entropy T*S EENTRO = -0.05870126
eigenvalues EBANDS = -2603.90137991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.46934077 eV
energy without entropy = -447.41063950 energy(sigma->0) = -447.44977368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1155983E+01 (-0.3294000E+00)
number of electron 325.9999840 magnetization
augmentation part 8.8155687 magnetization
Broyden mixing:
rms(total) = 0.11017E+01 rms(broyden)= 0.11005E+01
rms(prec ) = 0.11563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
1.9768 0.9603 0.4070 0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36711.28640996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73851477
PAW double counting = 35103.11588699 -34434.66077859
entropy T*S EENTRO = 0.02473048
eigenvalues EBANDS = -2601.68383286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31335783 eV
energy without entropy = -446.33808831 energy(sigma->0) = -446.32160132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2997117E+00 (-0.1994483E-01)
number of electron 325.9999838 magnetization
augmentation part 8.8418983 magnetization
Broyden mixing:
rms(total) = 0.10191E+01 rms(broyden)= 0.10190E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
1.8990 0.8890 0.8890 0.9181 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36709.54344061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76891636
PAW double counting = 34990.58290199 -34321.99295475
entropy T*S EENTRO = 0.02718744
eigenvalues EBANDS = -2603.29478793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01364617 eV
energy without entropy = -446.04083361 energy(sigma->0) = -446.02270865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9264470E+00 (-0.6290082E-01)
number of electron 325.9999840 magnetization
augmentation part 8.9030015 magnetization
Broyden mixing:
rms(total) = 0.71830E+00 rms(broyden)= 0.71817E+00
rms(prec ) = 0.76374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.2256 1.4877 1.4877 1.0874 0.4350 0.5153 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36707.47971885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67107813
PAW double counting = 34360.69445579 -33691.71642340
entropy T*S EENTRO = 0.03063558
eigenvalues EBANDS = -2604.72575781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08719921 eV
energy without entropy = -445.11783480 energy(sigma->0) = -445.09741107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9191327E+00 (-0.1887524E+00)
number of electron 325.9999851 magnetization
augmentation part 9.1073570 magnetization
Broyden mixing:
rms(total) = 0.32826E+00 rms(broyden)= 0.32673E+00
rms(prec ) = 0.33856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.2909 1.3903 0.9775 0.9775 1.0159 0.4375 0.5423 0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36710.20726518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20555536
PAW double counting = 34088.79114303 -33419.29035471
entropy T*S EENTRO = -0.02392924
eigenvalues EBANDS = -2602.08174707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16806647 eV
energy without entropy = -444.14413723 energy(sigma->0) = -444.16009006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4762337E-01 (-0.2714649E-01)
number of electron 325.9999849 magnetization
augmentation part 9.0885558 magnetization
Broyden mixing:
rms(total) = 0.21620E+00 rms(broyden)= 0.21612E+00
rms(prec ) = 0.23340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
2.3634 1.0862 1.0862 1.0441 1.0441 0.9837 0.4331 0.4859 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36712.44139905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17908167
PAW double counting = 34391.24402167 -33721.71754429
entropy T*S EENTRO = -0.02190201
eigenvalues EBANDS = -2599.80123242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12044310 eV
energy without entropy = -444.09854109 energy(sigma->0) = -444.11314243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3714182E-01 (-0.4121869E-02)
number of electron 325.9999848 magnetization
augmentation part 9.0878937 magnetization
Broyden mixing:
rms(total) = 0.15660E+00 rms(broyden)= 0.15657E+00
rms(prec ) = 0.18030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
2.4296 1.3669 1.3669 1.2028 1.2028 0.7834 0.7834 0.4362 0.5378 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36714.93473699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14951874
PAW double counting = 34645.85342121 -33976.33354291
entropy T*S EENTRO = -0.02271136
eigenvalues EBANDS = -2597.23378132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08330129 eV
energy without entropy = -444.06058993 energy(sigma->0) = -444.07573084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2844469E-01 (-0.1753020E-01)
number of electron 325.9999859 magnetization
augmentation part 9.2369564 magnetization
Broyden mixing:
rms(total) = 0.23230E+00 rms(broyden)= 0.22990E+00
rms(prec ) = 0.24455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.3742 1.5660 1.5660 1.1293 1.1293 0.8696 0.8696 0.5039 0.5039 0.4248
0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36722.65858275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17784519
PAW double counting = 34920.08291048 -34250.57971729
entropy T*S EENTRO = -0.04997577
eigenvalues EBANDS = -2589.46586780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05485660 eV
energy without entropy = -444.00488083 energy(sigma->0) = -444.03819801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1628126E-01 (-0.3048691E-02)
number of electron 325.9999851 magnetization
augmentation part 9.1312191 magnetization
Broyden mixing:
rms(total) = 0.76262E-01 rms(broyden)= 0.73598E-01
rms(prec ) = 0.86859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.4082 1.7381 1.7381 1.1829 1.1829 0.8138 0.7447 0.7447 0.5168 0.5168
0.4336 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36723.81843202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25451811
PAW double counting = 34985.73197782 -34316.25476833
entropy T*S EENTRO = -0.02038343
eigenvalues EBANDS = -2588.37001883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03857533 eV
energy without entropy = -444.01819191 energy(sigma->0) = -444.03178086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3038843E-02 (-0.1004556E-02)
number of electron 325.9999853 magnetization
augmentation part 9.1450973 magnetization
Broyden mixing:
rms(total) = 0.45343E-01 rms(broyden)= 0.45322E-01
rms(prec ) = 0.50716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.3306 2.3306 1.5952 1.5952 1.0500 1.0500 0.9536 0.9536 0.7562 0.5126
0.5126 0.4326 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36727.67840049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30520964
PAW double counting = 35090.74694219 -34421.28290336
entropy T*S EENTRO = -0.02156971
eigenvalues EBANDS = -2584.54942379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04161418 eV
energy without entropy = -444.02004447 energy(sigma->0) = -444.03442427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9120687E-02 (-0.5885814E-03)
number of electron 325.9999858 magnetization
augmentation part 9.2235449 magnetization
Broyden mixing:
rms(total) = 0.12860E+00 rms(broyden)= 0.12733E+00
rms(prec ) = 0.14234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
2.4674 2.4674 1.7418 1.7418 1.1293 1.1293 0.9628 0.8557 0.8557 0.5771
0.4991 0.4991 0.4284 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36731.07627934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30991859
PAW double counting = 35049.59771231 -34380.10362270
entropy T*S EENTRO = -0.04602516
eigenvalues EBANDS = -2581.17096991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05073486 eV
energy without entropy = -444.00470970 energy(sigma->0) = -444.03539314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.8451645E-02 (-0.2701979E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1816552 magnetization
Broyden mixing:
rms(total) = 0.31593E-01 rms(broyden)= 0.30886E-01
rms(prec ) = 0.35294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.5029 2.5029 1.7250 1.7250 1.1428 1.1428 0.9914 0.8426 0.8426 0.6191
0.6191 0.5019 0.5019 0.4296 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36732.27063235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37011924
PAW double counting = 35054.30436534 -34384.81358753
entropy T*S EENTRO = -0.03179744
eigenvalues EBANDS = -2580.03928182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04228322 eV
energy without entropy = -444.01048578 energy(sigma->0) = -444.03168407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4062795E-02 (-0.7903206E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1662323 magnetization
Broyden mixing:
rms(total) = 0.11877E-01 rms(broyden)= 0.11087E-01
rms(prec ) = 0.11875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
2.8811 2.3462 1.8157 1.8157 1.2972 1.2972 1.1150 1.1150 0.8093 0.8093
0.7508 0.7508 0.5018 0.5018 0.4296 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36732.94267714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39657017
PAW double counting = 35049.21131390 -34379.72936282
entropy T*S EENTRO = -0.02749792
eigenvalues EBANDS = -2579.39322354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04634601 eV
energy without entropy = -444.01884809 energy(sigma->0) = -444.03718004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1801366E-02 (-0.3779823E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1634925 magnetization
Broyden mixing:
rms(total) = 0.44814E-02 rms(broyden)= 0.43093E-02
rms(prec ) = 0.48434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.8483 2.4203 1.7985 1.7985 1.5312 1.5312 1.0632 1.0632 0.8649 0.8649
0.7105 0.7105 0.6794 0.5018 0.5018 0.4295 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36733.69257292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41723441
PAW double counting = 35024.29394628 -34354.81640628
entropy T*S EENTRO = -0.02708234
eigenvalues EBANDS = -2578.66179787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04814738 eV
energy without entropy = -444.02106504 energy(sigma->0) = -444.03911993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4651746E-03 (-0.1164300E-04)
number of electron 325.9999854 magnetization
augmentation part 9.1588541 magnetization
Broyden mixing:
rms(total) = 0.96299E-02 rms(broyden)= 0.95625E-02
rms(prec ) = 0.10548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
2.9527 2.4620 1.8092 1.8092 1.5154 1.5154 1.0604 1.0604 0.8548 0.8548
0.6984 0.6984 0.6853 0.6853 0.5019 0.5019 0.4297 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36733.86100382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41937046
PAW double counting = 35016.06840208 -34346.59121138
entropy T*S EENTRO = -0.02590722
eigenvalues EBANDS = -2578.49679402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04861256 eV
energy without entropy = -444.02270533 energy(sigma->0) = -444.03997681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2895308E-03 (-0.9652050E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1628098 magnetization
Broyden mixing:
rms(total) = 0.20608E-02 rms(broyden)= 0.19110E-02
rms(prec ) = 0.24373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
3.4347 2.4983 1.8071 1.8071 1.6722 1.1955 1.1955 0.9991 0.9991 1.1399
0.9796 0.7427 0.7427 0.8092 0.8092 0.5018 0.5018 0.4296 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36734.19057351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41901269
PAW double counting = 35013.52591725 -34344.04829643
entropy T*S EENTRO = -0.02722772
eigenvalues EBANDS = -2578.16626571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04890209 eV
energy without entropy = -444.02167437 energy(sigma->0) = -444.03982618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.8212074E-03 (-0.8753945E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1644840 magnetization
Broyden mixing:
rms(total) = 0.49618E-02 rms(broyden)= 0.49389E-02
rms(prec ) = 0.54753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
3.8290 2.4043 2.4043 1.8260 1.8260 1.3736 1.3736 1.0157 1.0157 0.8348
0.8348 0.8624 0.8488 0.8488 0.7426 0.7426 0.5018 0.5018 0.4296 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36734.88149464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42620534
PAW double counting = 35006.20199574 -34336.72622010
entropy T*S EENTRO = -0.02771517
eigenvalues EBANDS = -2577.48102582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04972329 eV
energy without entropy = -444.02200813 energy(sigma->0) = -444.04048490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2594446E-03 (-0.2443992E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1640650 magnetization
Broyden mixing:
rms(total) = 0.39860E-02 rms(broyden)= 0.39858E-02
rms(prec ) = 0.44559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
5.0557 2.6967 2.4537 1.8107 1.8107 1.5611 1.5611 1.0938 1.0938 0.9705
0.9705 0.9131 0.9131 0.7356 0.7356 0.7621 0.7621 0.5018 0.5018 0.4296
0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36735.20932246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42794270
PAW double counting = 35009.09013308 -34339.61513627
entropy T*S EENTRO = -0.02761089
eigenvalues EBANDS = -2577.15452024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04998274 eV
energy without entropy = -444.02237185 energy(sigma->0) = -444.04077911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1896720E-03 (-0.2473737E-05)
number of electron 325.9999854 magnetization
augmentation part 9.1652372 magnetization
Broyden mixing:
rms(total) = 0.59033E-02 rms(broyden)= 0.58999E-02
rms(prec ) = 0.65731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
5.3190 2.8399 2.2559 1.8182 1.8182 1.6200 1.6200 1.2748 1.2748 1.0062
1.0062 0.8803 0.8803 0.7434 0.7434 0.8022 0.8022 0.7815 0.5018 0.5018
0.4296 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36735.45567917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42609382
PAW double counting = 35010.33314280 -34340.85680019
entropy T*S EENTRO = -0.02787771
eigenvalues EBANDS = -2576.90758329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05017241 eV
energy without entropy = -444.02229470 energy(sigma->0) = -444.04087984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1081891E-05 (-0.5935690E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1652372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22026.55665713
-Hartree energ DENC = -36735.46435362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42569385
PAW double counting = 35010.08729132 -34340.60998461
entropy T*S EENTRO = -0.02735324
eigenvalues EBANDS = -2576.89999854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05017349 eV
energy without entropy = -444.02282025 energy(sigma->0) = -444.04105575
--------------------------------------------------------------------------------------------------------
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 -89.6614 2 -89.7045 3 -89.6621 4 -89.6715 5 -89.8017
6 -89.8102 7 -89.5269 8 -90.0066 9 -89.5395 10 -89.9987
11 -90.3782 12 -89.6358 13 -89.6752 14 -89.6405 15 -89.7188
16 -89.7768 17 -89.7862 18 -89.6517 19 -89.9962 20 -89.6471
21 -90.0053 22 -89.6603 23 -89.7103 24 -89.6610 25 -89.6656
26 -89.9308 27 -89.7968 28 -89.5149 29 -90.0084 30 -89.5272
31 -90.0005 32 -89.6379 33 -89.6750 34 -89.6405 35 -89.7199
36 -89.7583 37 -89.9258 38 -89.6789 39 -89.9958 40 -89.6818
41 -90.0061 42 -90.3582 43 -76.6386 44 -76.6532 45 -76.7947
46 -76.7985 47 -76.5724 48 -76.5032 49 -76.7975 50 -76.7952
51 -76.4027 52 -76.6404 53 -76.7921 54 -76.7964 55 -76.5934
56 -76.5278 57 -76.7979 58 -76.7921 59 -39.8598 60 -40.0988
61 -40.1326 62 -39.7825 63 -40.4688 64 -40.1288 65 -40.1026
66 -40.2709 67 -39.8068 68 -40.1057 69 -40.1282 70 -39.7501
71 -40.1309 72 -40.0984 73 -37.5810 74 -68.0966 75 -80.7452
76 -80.6685 77 -80.4559 78 -80.6320 79 -79.5706 80 -79.3243
E-fermi : -0.6718 XC(G=0): -5.5676 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.0588 2.00000
3 -24.5452 2.00000
4 -24.4756 2.00000
5 -23.5305 2.00000
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127 -3.5555 2.00000
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135 -3.2678 2.00000
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160 -1.2691 2.00020
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163 -0.6142 0.53426
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178 1.5471 -0.00000
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184 2.2503 -0.00000
185 2.3197 -0.00000
186 2.4015 -0.00000
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196 2.9851 -0.00000
197 2.9944 -0.00000
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200 3.3374 -0.00000
201 3.3549 -0.00000
202 3.3653 -0.00000
203 3.3711 -0.00000
204 3.3933 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1596 2.00000
2 -25.0587 2.00000
3 -24.5448 2.00000
4 -24.4750 2.00000
5 -23.5300 2.00000
6 -21.3778 2.00000
7 -21.3761 2.00000
8 -21.3447 2.00000
9 -21.3431 2.00000
10 -21.2614 2.00000
11 -21.2514 2.00000
12 -20.8823 2.00000
13 -20.8223 2.00000
14 -20.7359 2.00000
15 -20.6878 2.00000
16 -20.6835 2.00000
17 -20.6814 2.00000
18 -20.6434 2.00000
19 -20.6410 2.00000
20 -20.5645 2.00000
21 -20.4409 2.00000
22 -20.4238 2.00000
23 -15.8847 2.00000
24 -11.6595 2.00000
25 -11.6511 2.00000
26 -11.0553 2.00000
27 -11.0267 2.00000
28 -10.8332 2.00000
29 -10.7717 2.00000
30 -10.6558 2.00000
31 -10.6453 2.00000
32 -10.5972 2.00000
33 -10.4900 2.00000
34 -10.4188 2.00000
35 -10.3690 2.00000
36 -10.1886 2.00000
37 -10.1349 2.00000
38 -10.1301 2.00000
39 -10.0929 2.00000
40 -9.6168 2.00000
41 -9.5892 2.00000
42 -9.5433 2.00000
43 -9.4344 2.00000
44 -9.4215 2.00000
45 -9.3298 2.00000
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47 -9.2157 2.00000
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65 -7.1976 2.00000
66 -7.0222 2.00000
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69 -6.7267 2.00000
70 -6.6809 2.00000
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74 -6.3176 2.00000
75 -6.2111 2.00000
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80 -5.7869 2.00000
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82 -5.7099 2.00000
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84 -5.6496 2.00000
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88 -5.4115 2.00000
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91 -5.2475 2.00000
92 -5.2008 2.00000
93 -5.1803 2.00000
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95 -5.1251 2.00000
96 -5.0270 2.00000
97 -4.9970 2.00000
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99 -4.8708 2.00000
100 -4.8486 2.00000
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102 -4.8006 2.00000
103 -4.7438 2.00000
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106 -4.6693 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5450 2.00000
4 -24.4754 2.00000
5 -23.5301 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 27939.50154-33328.49776 27415.48714 33.61519 -45.51409 -125.61037
Hartree 32384.84229-27071.59451 31421.34255 37.25057 -47.30680 -80.91934
E(xc) -1327.95646 -1329.44764 -1327.43211 0.04988 0.02355 -0.18250
Local -64574.91398 56125.14573-63065.41128 -86.73616 97.65361 186.34132
n-local 895.60498 909.43443 909.86918 -2.86906 1.33009 0.40079
augment -25.74303 -18.06960 -25.48496 1.84049 -1.13851 4.68233
Kinetic 4561.52636 4549.83788 4508.82738 16.87811 -6.70661 13.12371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5816505 -18.6348242 -18.2454552 0.0290088 -1.6587476 -2.1640569
in kB -1.9665908 -14.1952114 -13.8986068 0.0220976 -1.2635629 -1.6484859
external PRESSURE = -10.0201363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 0.141E-03 0.188E-02 0.666E-06
0.149E+02 -.122E+03 -.149E+02 -.151E+02 0.125E+03 0.150E+02 0.363E+00 -.478E+01 -.335E+00 -.157E-02 -.122E-01 0.210E-02
0.960E+01 -.482E+03 -.112E+02 -.994E+01 0.484E+03 0.112E+02 0.282E+00 -.946E+00 0.227E+00 -.178E-02 -.376E-01 0.432E-02
-.212E+03 -.745E+03 -.553E+02 0.253E+03 0.758E+03 0.489E+02 -.410E+02 -.133E+02 0.646E+01 0.579E-02 -.348E-01 0.826E-02
-.375E+02 -.768E+03 0.337E+03 0.435E+02 0.789E+03 -.382E+03 -.555E+01 -.208E+02 0.442E+02 -.372E-02 -.315E-01 -.121E-01
0.509E+02 -.777E+03 -.328E+03 -.612E+02 0.795E+03 0.372E+03 0.103E+02 -.176E+02 -.431E+02 0.164E-02 -.320E-01 0.116E-01
0.212E+03 -.738E+03 0.412E+02 -.252E+03 0.751E+03 -.339E+02 0.390E+02 -.124E+02 -.731E+01 -.482E-02 -.334E-01 -.623E-03
0.167E+03 -.769E+03 -.189E+03 -.175E+03 0.779E+03 0.198E+03 0.821E+01 -.102E+02 -.876E+01 -.384E-01 0.632E-02 0.465E-01
-.198E+03 -.715E+03 0.231E+03 0.208E+03 0.716E+03 -.242E+03 -.946E+01 -.537E+00 0.101E+02 0.415E-01 -.220E-01 -.459E-01
-----------------------------------------------------------------------------------------------
-.847E+02 0.124E+02 0.511E+01 -.568E-13 -.909E-12 -.171E-12 0.847E+02 -.121E+02 -.517E+01 0.818E-03 -.325E+00 0.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49841 7.77101 0.68578 0.000463 -0.005476 -0.005680
6.50112 9.75240 4.81829 -0.003978 0.002050 0.015117
0.74975 7.77059 2.09300 0.001125 -0.003357 0.003327
0.75294 9.69976 3.44663 -0.001864 0.005950 -0.010167
6.54850 13.70114 4.71854 0.018705 -0.145371 -0.109752
0.79161 13.60438 3.33793 -0.001279 -0.014056 0.011694
6.50488 11.60059 0.70858 0.002899 0.014028 -0.022639
6.47025 5.79949 4.79035 0.001467 0.001476 0.005221
0.75895 11.60403 2.09092 0.001403 -0.002522 0.018245
0.72302 5.78317 3.40496 0.003754 -0.002871 -0.005606
2.68114 16.63456 5.64250 -0.600521 0.378985 1.059630
6.49788 7.78641 6.11531 0.005514 0.000518 -0.001183
6.50710 9.70612 10.17557 -0.002868 0.003972 0.011545
0.75057 7.79227 7.51402 0.006902 -0.000633 0.011922
0.75964 9.76833 8.80188 0.000845 -0.002944 -0.019790
6.51556 13.59271 10.28980 -0.023141 -0.029135 -0.041951
0.75704 13.69670 8.90767 -0.128158 -0.907730 0.648967
6.51324 11.75020 6.09652 -0.002134 -0.009984 -0.025809
6.47024 5.78074 10.21713 0.003900 -0.000411 0.003974
0.75940 11.75919 7.50583 -0.006783 -0.005224 0.031408
0.72296 5.80150 8.83282 0.004107 0.003409 -0.012656
2.66519 7.77008 0.68618 0.003283 -0.003039 -0.003847
2.67203 9.74414 4.81414 -0.000405 0.001094 0.009794
4.58214 7.76920 2.09062 -0.003027 -0.000723 0.005492
4.58837 9.69896 3.44334 -0.002807 -0.000737 -0.011247
2.71705 13.65032 4.69878 -0.008516 -0.154069 -0.149298
4.63924 13.61990 3.33953 0.018239 -0.120228 -0.014583
2.67718 11.59773 0.71558 0.001862 0.016819 -0.020627
2.63965 5.79606 4.78991 0.002250 0.000882 0.002251
4.59653 11.61031 2.09754 -0.000149 -0.007175 0.020521
4.55514 5.78125 3.40240 0.001337 0.004131 -0.001508
2.66631 7.78172 6.11560 0.000875 0.000777 -0.001251
2.67303 9.70579 10.17784 0.001926 0.004240 0.013492
4.58213 7.78927 7.51356 0.006954 0.001664 0.007664
4.59027 9.76069 8.80537 -0.001435 -0.001733 -0.011692
2.66970 13.58946 10.30168 -0.022990 -0.031195 -0.046587
4.57960 13.65809 8.92419 -0.004926 -0.002595 0.063703
2.67802 11.73096 6.10369 0.002654 -0.010405 -0.009774
2.63795 5.78020 10.21788 -0.000066 -0.000988 0.003987
4.59667 11.74468 7.50280 -0.001476 0.006494 0.026956
4.55391 5.80005 8.83341 0.005835 0.002355 -0.010066
4.61501 16.68716 8.02514 -0.178740 0.140711 -0.128424
2.72378 15.00172 5.63821 0.357177 0.257256 -0.031261
0.85700 14.93037 2.30015 -0.002014 0.001025 0.013646
2.55520 4.49984 5.86780 0.003312 0.001157 -0.000132
0.63850 4.47496 2.34143 -0.001303 -0.003013 -0.002012
2.76539 14.91016 0.49926 0.016652 0.007943 0.020658
0.85613 15.08804 8.11642 0.389643 0.925447 -0.667145
2.55423 4.47312 0.44545 0.001606 -0.000505 0.000353
0.64011 4.51183 7.74702 0.001264 -0.003805 0.000047
6.48731 15.07203 5.63246 -0.082695 0.122821 0.119426
4.70925 14.91545 2.27106 -0.021812 0.062763 0.058247
6.38670 4.50541 5.87070 0.001125 0.000079 -0.000911
4.47185 4.47251 2.33945 -0.001188 0.001201 0.001031
6.60560 14.92290 0.47946 0.007199 0.008165 0.015848
4.53684 15.05324 8.05076 0.001353 0.068503 -0.054986
6.38761 4.47394 0.44514 0.000255 0.001927 0.000795
4.47080 4.51022 7.74806 0.000591 -0.004006 -0.000043
0.09150 15.02527 1.64822 -0.004388 -0.002856 -0.003634
7.14737 4.42267 6.52311 0.001330 -0.001337 -0.001295
1.39694 4.38615 1.68924 0.002185 0.000838 0.000770
2.00314 15.02588 1.15231 0.000995 -0.004848 -0.011210
0.21053 15.79361 7.95088 -0.280834 0.054522 0.098764
7.14509 4.38843 1.09926 0.002236 -0.001238 -0.002594
1.40142 4.42541 7.09605 0.000241 -0.001405 0.001945
7.21365 15.72635 5.65045 0.085349 0.071818 -0.066507
3.93001 15.02325 1.63682 -0.016409 0.000203 -0.017563
3.31490 4.41684 6.52092 0.003767 -0.000716 -0.000922
5.22957 4.38537 1.68592 0.001914 0.000593 0.003649
5.84093 15.02375 1.13662 0.009252 0.007393 -0.022478
3.31314 4.38548 1.09742 0.000493 -0.000419 -0.000004
5.23186 4.42611 7.09633 0.001826 -0.002073 0.002616
3.49786 18.49169 6.95025 0.097027 -2.203793 -0.224101
3.59127 17.36280 6.86417 -0.056577 1.038381 0.258412
6.17246 17.04935 7.81646 0.113021 -0.035316 0.015957
2.87886 17.23993 4.19986 0.432325 0.011636 -0.631935
4.28501 17.24460 9.48554 0.018094 -0.010057 0.041893
1.11296 16.95421 5.89287 -0.403708 -0.027702 0.002351
3.25526 20.08187 7.22160 0.035703 -0.034671 -0.031326
4.38076 19.73046 6.00443 0.183955 0.567134 -0.197117
-----------------------------------------------------------------------------------
total drift: -0.007445 -0.023525 -0.043271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0501734921 eV
energy without entropy= -444.0228202528 energy(sigma->0) = -444.04105575
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.928 0.167 1.799
6 0.709 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.630 0.961 0.490 2.081
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.926 0.151 1.788
17 0.704 0.939 0.189 1.832
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.923 0.169 1.796
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.926 0.152 1.788
37 0.704 0.915 0.168 1.787
38 0.725 0.922 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.951 0.482 2.061
43 1.237 2.973 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.237 2.980 0.009 4.226
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.947 0.010 4.201
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.121 0.003 0.000 0.125
74 0.959 2.226 0.007 3.192
75 1.472 3.755 0.005 5.232
76 1.474 3.757 0.006 5.237
77 1.474 3.751 0.006 5.230
78 1.471 3.760 0.005 5.235
79 1.502 3.561 0.003 5.067
80 1.504 3.556 0.003 5.063
--------------------------------------------------
tot 61.79 110.44 5.04 177.28
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 804.231
User time (sec): 802.011
System time (sec): 2.220
Elapsed time (sec): 804.339
Maximum memory used (kb): 1577616.
Average memory used (kb): N/A
Minor page faults: 164786
Major page faults: 0
Voluntary context switches: 9673