./iterations/neb0_image01_iter40_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 17:12:17
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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 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 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 40 2.37 23 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 0.693- 38 2.37 35 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 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 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 0.113 0.596 0.742- 63 1.00 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 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 1.62 37 1.65
57 0.833 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 0.153- 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 0.015 0.622 0.740- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 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 0.458 0.725 0.640- 74 1.04
74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.666- 80 1.62
80 0.579 0.795 0.565- 79 1.62
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)
0.847854410 0.306663230 0.063448840
0.848055400 0.385042120 0.444767920
0.097707190 0.306691730 0.193180850
0.097980270 0.382944780 0.318085960
0.853418080 0.540705990 0.434922420
0.103324600 0.537199870 0.308889060
0.849443280 0.458087600 0.064825330
0.844283610 0.228858690 0.441968030
0.099155660 0.458223300 0.193130910
0.094317380 0.228207250 0.314221620
0.345295370 0.657203190 0.521104420
0.847763020 0.307315230 0.564267100
0.849063250 0.383041670 0.938978780
0.097880850 0.307399660 0.693068140
0.098953700 0.385318380 0.812104550
0.849642780 0.536903510 0.948653620
0.098576620 0.540765720 0.822357060
0.849752390 0.463900760 0.563158390
0.844232230 0.228112290 0.942723730
0.098662040 0.464137020 0.693269060
0.094252650 0.228868240 0.814988290
0.347663750 0.306617780 0.063481230
0.348319090 0.384940910 0.444493660
0.597746070 0.306561300 0.192980940
0.598415420 0.382790370 0.317777040
0.355586310 0.538958720 0.432939040
0.605286150 0.536909280 0.307265490
0.348698390 0.457884390 0.065587940
0.344437020 0.228778130 0.441924350
0.599693590 0.457965130 0.192377760
0.594373810 0.228106230 0.314041960
0.347970540 0.307242450 0.564242190
0.348478160 0.383026040 0.939239600
0.597865470 0.307411450 0.693282610
0.598733830 0.385226360 0.812628670
0.347186480 0.536552100 0.950084250
0.596655490 0.538896570 0.824657970
0.349055010 0.463484900 0.563914500
0.344093130 0.228061040 0.942810660
0.599549730 0.463621090 0.692635280
0.594159630 0.228862860 0.815116100
0.604513800 0.657904180 0.741141660
0.363707370 0.593254220 0.518023170
0.111397660 0.589547770 0.212989290
0.333467820 0.177642860 0.541575260
0.083266890 0.176553930 0.216015430
0.360947510 0.588575480 0.046100240
0.113487070 0.596083810 0.742276790
0.333219760 0.176437760 0.041086360
0.083457200 0.177862150 0.714960070
0.842827960 0.595703210 0.517453000
0.613531060 0.588853110 0.210617950
0.833403470 0.177780590 0.541766960
0.583425520 0.176418910 0.215923920
0.861848350 0.589188550 0.044381700
0.591697170 0.593881990 0.742833810
0.833456940 0.176511270 0.041057800
0.583391720 0.177882180 0.715027830
0.011692470 0.593037280 0.152676240
0.932690770 0.174519630 0.601938810
0.182265330 0.173101830 0.155844110
0.261385580 0.593144970 0.106032550
0.014672790 0.621591520 0.740468450
0.932365760 0.173165820 0.101357850
0.182796960 0.174536810 0.654869040
0.939864710 0.620862050 0.518150620
0.512446300 0.592835540 0.151519310
0.432681260 0.174373440 0.601786070
0.682356820 0.173019320 0.155674010
0.761955340 0.593229300 0.104713340
0.432238260 0.173024870 0.101265150
0.682743190 0.174608310 0.654920720
0.458063690 0.724755260 0.640065330
0.468788490 0.683956550 0.634056820
0.807340700 0.672226130 0.721605340
0.391024550 0.680145400 0.387872590
0.562160140 0.681137160 0.874690670
0.140109120 0.670672610 0.536954780
0.423215100 0.793471040 0.666444350
0.578556240 0.795450150 0.564518620
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)
0.84785441 0.30666323 0.06344884
0.84805540 0.38504212 0.44476792
0.09770719 0.30669173 0.19318085
0.09798027 0.38294478 0.31808596
0.85341808 0.54070599 0.43492242
0.10332460 0.53719987 0.30888906
0.84944328 0.45808760 0.06482533
0.84428361 0.22885869 0.44196803
0.09915566 0.45822330 0.19313091
0.09431738 0.22820725 0.31422162
0.34529537 0.65720319 0.52110442
0.84776302 0.30731523 0.56426710
0.84906325 0.38304167 0.93897878
0.09788085 0.30739966 0.69306814
0.09895370 0.38531838 0.81210455
0.84964278 0.53690351 0.94865362
0.09857662 0.54076572 0.82235706
0.84975239 0.46390076 0.56315839
0.84423223 0.22811229 0.94272373
0.09866204 0.46413702 0.69326906
0.09425265 0.22886824 0.81498829
0.34766375 0.30661778 0.06348123
0.34831909 0.38494091 0.44449366
0.59774607 0.30656130 0.19298094
0.59841542 0.38279037 0.31777704
0.35558631 0.53895872 0.43293904
0.60528615 0.53690928 0.30726549
0.34869839 0.45788439 0.06558794
0.34443702 0.22877813 0.44192435
0.59969359 0.45796513 0.19237776
0.59437381 0.22810623 0.31404196
0.34797054 0.30724245 0.56424219
0.34847816 0.38302604 0.93923960
0.59786547 0.30741145 0.69328261
0.59873383 0.38522636 0.81262867
0.34718648 0.53655210 0.95008425
0.59665549 0.53889657 0.82465797
0.34905501 0.46348490 0.56391450
0.34409313 0.22806104 0.94281066
0.59954973 0.46362109 0.69263528
0.59415963 0.22886286 0.81511610
0.60451380 0.65790418 0.74114166
0.36370737 0.59325422 0.51802317
0.11139766 0.58954777 0.21298929
0.33346782 0.17764286 0.54157526
0.08326689 0.17655393 0.21601543
0.36094751 0.58857548 0.04610024
0.11348707 0.59608381 0.74227679
0.33321976 0.17643776 0.04108636
0.08345720 0.17786215 0.71496007
0.84282796 0.59570321 0.51745300
0.61353106 0.58885311 0.21061795
0.83340347 0.17778059 0.54176696
0.58342552 0.17641891 0.21592392
0.86184835 0.58918855 0.04438170
0.59169717 0.59388199 0.74283381
0.83345694 0.17651127 0.04105780
0.58339172 0.17788218 0.71502783
0.01169247 0.59303728 0.15267624
0.93269077 0.17451963 0.60193881
0.18226533 0.17310183 0.15584411
0.26138558 0.59314497 0.10603255
0.01467279 0.62159152 0.74046845
0.93236576 0.17316582 0.10135785
0.18279696 0.17453681 0.65486904
0.93986471 0.62086205 0.51815062
0.51244630 0.59283554 0.15151931
0.43268126 0.17437344 0.60178607
0.68235682 0.17301932 0.15567401
0.76195534 0.59322930 0.10471334
0.43223826 0.17302487 0.10126515
0.68274319 0.17460831 0.65492072
0.45806369 0.72475526 0.64006533
0.46878849 0.68395655 0.63405682
0.80734070 0.67222613 0.72160534
0.39102455 0.68014540 0.38787259
0.56216014 0.68113716 0.87469067
0.14010912 0.67067261 0.53695478
0.42321510 0.79347104 0.66644435
0.57855624 0.79545015 0.56451862
position of ions in cartesian coordinates (Angst):
6.49719313 7.76661430 0.68761158
6.49873334 9.75165374 4.82006559
0.74873997 7.76733609 2.09355110
0.75083261 9.69853609 3.44718025
6.53982809 13.69402804 4.71336735
0.79178674 13.60523135 3.34751105
6.50936880 11.60161818 0.70252896
6.46982973 5.79612095 4.78972245
0.75983974 11.60505494 2.09300989
0.72276351 5.77962245 3.40530139
2.64603295 16.64445943 5.64734409
6.49649280 7.78312698 6.11510927
6.50645659 9.70098994 10.17595717
0.75007074 7.78526527 7.51095963
0.75829210 9.75865036 8.80098816
6.51089759 13.59772567 10.28080593
0.75540250 13.69554078 8.91209727
6.51173754 11.74884343 6.10309389
6.46943600 5.77721748 10.21654217
0.75605708 11.75482700 7.51313705
0.72226748 5.79636282 8.83224000
2.66418208 7.76546322 0.68796259
2.66920402 9.74909047 4.81709336
4.58058791 7.76403280 2.09138462
4.58571721 9.69462547 3.44383240
2.72489345 13.64977633 4.69187294
4.63836830 13.59787181 3.32991600
2.67211063 11.59647164 0.71079356
2.63945533 5.79408068 4.78924908
4.59551195 11.59851648 2.08484780
4.55474594 5.77706400 3.40335437
2.66653305 7.78128374 6.11483932
2.67042299 9.70059409 10.17878375
4.58150288 7.78556386 7.51328390
4.58815721 9.75631984 8.80666818
2.66052471 13.58882580 10.29631004
4.57223069 13.64820231 8.93703283
2.67484345 11.73831127 6.11128805
2.63682006 5.77591951 10.21748425
4.59440954 11.74176045 7.50626861
4.55310466 5.79622656 8.83362511
4.63244970 16.66221284 8.03194487
2.78712595 15.02487503 5.61395178
0.85365141 14.93100473 2.30822031
2.55539725 4.49901860 5.86919190
0.63808250 4.47144014 2.34101538
2.76597686 14.90638032 0.49960029
0.86966277 15.09653779 8.04424657
2.55349634 4.46849800 0.44526357
0.63954087 4.50457238 7.74820817
6.45867494 15.08689864 5.60777270
4.70154987 14.91341163 2.28252148
6.38645413 4.50250678 5.87126940
4.47084810 4.46802060 2.34002366
6.60443009 14.92190706 0.48097602
4.53423458 15.04077406 8.05028314
6.38686388 4.47035973 0.44495405
4.47058909 4.50507967 7.74894250
0.08960057 15.01938076 1.65459211
7.14730264 4.41991905 6.52336739
1.39671745 4.38401157 1.68892314
2.00302384 15.02210814 1.14910231
0.11243906 15.74255115 8.02464911
7.14481206 4.38563219 1.09844137
1.40079138 4.42035416 7.09698605
7.20227726 15.72407645 5.61533299
3.92692724 15.01427145 1.64205416
3.31567976 4.41621662 6.52171210
5.22896855 4.38192190 1.68707972
5.83893997 15.02424390 1.13480569
3.31228501 4.38206246 1.09743676
5.23192934 4.42216498 7.09754612
3.51018786 18.35529667 6.93655440
3.59237308 17.32202038 6.87143861
6.18673252 17.02493341 7.82022469
2.99646023 17.22549843 4.20347610
4.30788937 17.25061594 9.47925021
1.07367020 16.98558866 5.81911856
3.24313963 20.09560625 7.22243070
4.43353432 20.14572959 6.11783506
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2355
Maximum index for augmentation-charges 4213 (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) : 0.2088361E+04 (-0.1160622E+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 = 21725.44903010
-Hartree energ DENC = -35909.29421481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68615437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00390114
eigenvalues EBANDS = -537.57102086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.36120283 eV
energy without entropy = 2088.35730169 energy(sigma->0) = 2088.35990245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229584E+04 (-0.2142134E+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 = 21725.44903010
-Hartree energ DENC = -35909.29421481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68615437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660397
eigenvalues EBANDS = -2767.15762754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22270102 eV
energy without entropy = -141.22930499 energy(sigma->0) = -141.22490234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206714E+03 (-0.3170656E+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 = 21725.44903010
-Hartree energ DENC = -35909.29421481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68615437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00320607
eigenvalues EBANDS = -3087.81917167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.89405519 eV
energy without entropy = -461.89084912 energy(sigma->0) = -461.89298650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1344717E+02 (-0.1322305E+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 = 21725.44903010
-Hartree energ DENC = -35909.29421481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68615437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00532410
eigenvalues EBANDS = -3101.26421945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.34122100 eV
energy without entropy = -475.33589690 energy(sigma->0) = -475.33944630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4803945E+00 (-0.4801126E+00)
number of electron 325.9999979 magnetization
augmentation part 12.3717588 magnetization
Broyden mixing:
rms(total) = 0.43512E+01 rms(broyden)= 0.43481E+01
rms(prec ) = 0.45600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -35909.29421481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68615437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00793977
eigenvalues EBANDS = -3101.74199833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82161554 eV
energy without entropy = -475.81367578 energy(sigma->0) = -475.81896895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1713939E+02 (-0.2402873E+02)
number of electron 325.9999931 magnetization
augmentation part 7.8906461 magnetization
Broyden mixing:
rms(total) = 0.41051E+01 rms(broyden)= 0.41032E+01
rms(prec ) = 0.44969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36293.05364244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14154264
PAW double counting = 19962.82104288 -19294.50751679
entropy T*S EENTRO = 0.05132885
eigenvalues EBANDS = -2721.46588989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.68223044 eV
energy without entropy = -458.73355929 energy(sigma->0) = -458.69934006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.7633038E+01 (-0.4132591E+01)
number of electron 326.0000008 magnetization
augmentation part 9.5677441 magnetization
Broyden mixing:
rms(total) = 0.21580E+01 rms(broyden)= 0.21555E+01
rms(prec ) = 0.22953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
1.1614 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36334.48350290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51883858
PAW double counting = 23617.80470854 -22947.42077446
entropy T*S EENTRO = -0.02292861
eigenvalues EBANDS = -2672.77643786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.04919239 eV
energy without entropy = -451.02626379 energy(sigma->0) = -451.04154952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5745890E+01 (-0.1138594E+01)
number of electron 325.9999962 magnetization
augmentation part 9.0483968 magnetization
Broyden mixing:
rms(total) = 0.11486E+01 rms(broyden)= 0.11396E+01
rms(prec ) = 0.11674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
1.3397 0.8976 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36375.49267170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30200627
PAW double counting = 29110.17343637 -28440.66705407
entropy T*S EENTRO = -0.03005249
eigenvalues EBANDS = -2629.91987095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30330227 eV
energy without entropy = -445.27324978 energy(sigma->0) = -445.29328477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6045177E+00 (-0.5455083E+00)
number of electron 325.9999975 magnetization
augmentation part 9.2491514 magnetization
Broyden mixing:
rms(total) = 0.59543E+00 rms(broyden)= 0.59389E+00
rms(prec ) = 0.62228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
1.8370 0.3586 0.8401 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36401.79080517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97231807
PAW double counting = 32037.35431324 -31367.98226392
entropy T*S EENTRO = -0.04509384
eigenvalues EBANDS = -2605.53815728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69878458 eV
energy without entropy = -444.65369075 energy(sigma->0) = -444.68375330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2034021E+00 (-0.1087438E+00)
number of electron 325.9999958 magnetization
augmentation part 9.0141656 magnetization
Broyden mixing:
rms(total) = 0.49712E+00 rms(broyden)= 0.49421E+00
rms(prec ) = 0.52055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.3311 1.3943 0.9864 0.3527 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36424.11735937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64864382
PAW double counting = 34198.53576902 -33529.31985581
entropy T*S EENTRO = -0.00055703
eigenvalues EBANDS = -2585.57292746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49538251 eV
energy without entropy = -444.49482548 energy(sigma->0) = -444.49519683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1619110E+00 (-0.3787596E+00)
number of electron 325.9999997 magnetization
augmentation part 9.5665374 magnetization
Broyden mixing:
rms(total) = 0.97664E+00 rms(broyden)= 0.96795E+00
rms(prec ) = 0.10795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
2.3017 1.0341 1.0341 0.6493 0.3961 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.17408281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94483498
PAW double counting = 35070.51778608 -34401.01947131
entropy T*S EENTRO = -0.04509613
eigenvalues EBANDS = -2569.21216866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65729356 eV
energy without entropy = -444.61219743 energy(sigma->0) = -444.64226151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3283886E+00 (-0.4174266E+00)
number of electron 325.9999960 magnetization
augmentation part 9.0177583 magnetization
Broyden mixing:
rms(total) = 0.31277E+00 rms(broyden)= 0.29424E+00
rms(prec ) = 0.31747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.3200 1.6354 0.7934 0.7934 0.7357 0.3662 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36437.87320565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17280113
PAW double counting = 35174.52165702 -34505.13793667
entropy T*S EENTRO = -0.01455855
eigenvalues EBANDS = -2573.32856653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32890493 eV
energy without entropy = -444.31434639 energy(sigma->0) = -444.32405208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6746485E-01 (-0.1860749E-01)
number of electron 325.9999967 magnetization
augmentation part 9.1285740 magnetization
Broyden mixing:
rms(total) = 0.45707E-01 rms(broyden)= 0.45591E-01
rms(prec ) = 0.49755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
2.1424 2.1424 0.9000 0.9000 0.9425 0.6614 0.3645 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36438.40091348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10874871
PAW double counting = 35049.42551055 -34379.88593783
entropy T*S EENTRO = -0.02188370
eigenvalues EBANDS = -2572.95279833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39636978 eV
energy without entropy = -444.37448608 energy(sigma->0) = -444.38907522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2598357E-02 (-0.2164508E-02)
number of electron 325.9999968 magnetization
augmentation part 9.1561973 magnetization
Broyden mixing:
rms(total) = 0.27577E-01 rms(broyden)= 0.27395E-01
rms(prec ) = 0.32412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.4622 1.8938 1.0288 1.0288 1.0421 0.7397 0.7397 0.3654 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36438.66551897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12719415
PAW double counting = 34971.22545486 -34301.63668796
entropy T*S EENTRO = -0.01850487
eigenvalues EBANDS = -2572.76180967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39896814 eV
energy without entropy = -444.38046327 energy(sigma->0) = -444.39279985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5195377E-02 (-0.8609983E-03)
number of electron 325.9999969 magnetization
augmentation part 9.1668206 magnetization
Broyden mixing:
rms(total) = 0.60456E-01 rms(broyden)= 0.60320E-01
rms(prec ) = 0.67375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.4887 2.4887 1.3740 1.0342 0.9056 0.9056 0.6718 0.6718 0.3653 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36440.27572315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22191539
PAW double counting = 34968.37642511 -34298.78898110
entropy T*S EENTRO = -0.02005303
eigenvalues EBANDS = -2571.24865105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40416351 eV
energy without entropy = -444.38411048 energy(sigma->0) = -444.39747917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8839151E-03 (-0.1897462E-03)
number of electron 325.9999968 magnetization
augmentation part 9.1471224 magnetization
Broyden mixing:
rms(total) = 0.16611E-01 rms(broyden)= 0.16100E-01
rms(prec ) = 0.18836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.7952 2.5131 1.4633 0.9774 0.9774 0.9689 0.8107 0.8107 0.6512 0.3652
0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36440.57366507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24697734
PAW double counting = 34928.87937796 -34259.29002745
entropy T*S EENTRO = -0.01927649
eigenvalues EBANDS = -2570.97757019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40327960 eV
energy without entropy = -444.38400311 energy(sigma->0) = -444.39685410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2867568E-02 (-0.1146640E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1393204 magnetization
Broyden mixing:
rms(total) = 0.10135E-01 rms(broyden)= 0.97224E-02
rms(prec ) = 0.11290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.8997 2.5406 1.6165 1.1134 1.1134 0.8999 0.8999 0.8717 0.6884 0.6884
0.3653 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36440.91717834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27117900
PAW double counting = 34917.46584436 -34247.87519966
entropy T*S EENTRO = -0.02084666
eigenvalues EBANDS = -2570.66085018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40614717 eV
energy without entropy = -444.38530051 energy(sigma->0) = -444.39919828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1874214E-02 (-0.4438963E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1405025 magnetization
Broyden mixing:
rms(total) = 0.57507E-02 rms(broyden)= 0.57432E-02
rms(prec ) = 0.68664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
3.1516 2.3566 2.1448 1.1203 1.1203 0.9461 0.9461 0.9987 0.9987 0.7272
0.6683 0.3653 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36441.30979839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28088753
PAW double counting = 34912.40767967 -34242.81813252
entropy T*S EENTRO = -0.02073692
eigenvalues EBANDS = -2570.27882507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40802138 eV
energy without entropy = -444.38728447 energy(sigma->0) = -444.40110908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1811686E-02 (-0.2149771E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1398169 magnetization
Broyden mixing:
rms(total) = 0.71545E-02 rms(broyden)= 0.71448E-02
rms(prec ) = 0.79618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
3.1991 2.5168 2.3728 1.3768 1.1332 1.1332 0.9028 0.9028 1.0006 0.7917
0.7917 0.6644 0.3653 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36441.64638635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29123906
PAW double counting = 34916.08939803 -34246.50159153
entropy T*S EENTRO = -0.02106263
eigenvalues EBANDS = -2569.95233397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40983307 eV
energy without entropy = -444.38877044 energy(sigma->0) = -444.40281219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1439437E-02 (-0.1861876E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1413941 magnetization
Broyden mixing:
rms(total) = 0.37368E-02 rms(broyden)= 0.37294E-02
rms(prec ) = 0.41795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.5488 2.4496 2.2573 1.4554 1.4554 0.2735 0.3653 1.1022 1.1022 0.9263
0.9263 0.9148 0.9148 0.7363 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36441.87298047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28954495
PAW double counting = 34916.79056144 -34247.20438731
entropy T*S EENTRO = -0.02082673
eigenvalues EBANDS = -2569.72408871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41127250 eV
energy without entropy = -444.39044578 energy(sigma->0) = -444.40433026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7324565E-03 (-0.1231747E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1432708 magnetization
Broyden mixing:
rms(total) = 0.19583E-02 rms(broyden)= 0.19231E-02
rms(prec ) = 0.21819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
3.6061 2.3065 2.3065 2.2899 1.9937 1.1188 1.1188 1.1805 0.9495 0.9495
0.2735 0.3653 0.8622 0.8622 0.7415 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.05809958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29009307
PAW double counting = 34918.75392123 -34249.16817445
entropy T*S EENTRO = -0.02045944
eigenvalues EBANDS = -2569.54019011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41200496 eV
energy without entropy = -444.39154552 energy(sigma->0) = -444.40518515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4306873E-03 (-0.9413690E-05)
number of electron 325.9999968 magnetization
augmentation part 9.1439398 magnetization
Broyden mixing:
rms(total) = 0.32295E-02 rms(broyden)= 0.32173E-02
rms(prec ) = 0.35806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
5.5328 2.7669 2.4818 1.4812 1.4812 1.0764 1.0764 1.2330 1.2330 0.2735
0.3653 0.9296 0.9296 1.0404 0.8286 0.7674 0.6674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.22276485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29127214
PAW double counting = 34922.64579550 -34253.05962772
entropy T*S EENTRO = -0.02023658
eigenvalues EBANDS = -2569.37777845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41243565 eV
energy without entropy = -444.39219907 energy(sigma->0) = -444.40569012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1626727E-03 (-0.4741402E-05)
number of electron 325.9999968 magnetization
augmentation part 9.1436418 magnetization
Broyden mixing:
rms(total) = 0.24628E-02 rms(broyden)= 0.24615E-02
rms(prec ) = 0.27005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
5.7477 2.7292 2.5309 1.5820 1.5820 1.3179 1.3179 1.1116 1.1116 0.2735
0.3653 0.9329 0.9329 0.8889 0.8889 0.8745 0.7504 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.26021029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29147642
PAW double counting = 34921.94653447 -34252.36000050
entropy T*S EENTRO = -0.02034322
eigenvalues EBANDS = -2569.34095952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41259832 eV
energy without entropy = -444.39225510 energy(sigma->0) = -444.40581725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.5078741E-04 (-0.1472770E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1431948 magnetization
Broyden mixing:
rms(total) = 0.92546E-03 rms(broyden)= 0.91396E-03
rms(prec ) = 0.10130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
6.2127 2.9282 2.4264 1.9923 1.4153 1.4153 1.1882 1.1882 1.1509 1.1509
0.2735 0.3653 0.9374 0.9374 1.0208 0.8515 0.8515 0.6681 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.25555877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29127987
PAW double counting = 34921.45835673 -34251.87203141
entropy T*S EENTRO = -0.02047742
eigenvalues EBANDS = -2569.34512242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41264911 eV
energy without entropy = -444.39217169 energy(sigma->0) = -444.40582330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6625474E-04 (-0.9780855E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1430833 magnetization
Broyden mixing:
rms(total) = 0.59441E-03 rms(broyden)= 0.59145E-03
rms(prec ) = 0.65414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
6.7105 3.0552 2.5443 1.8373 1.8373 1.6779 1.1003 1.1003 1.2204 1.2204
0.2735 0.3653 0.9418 0.9418 0.9723 0.9723 0.8830 0.8830 0.6680 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.26715284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29069162
PAW double counting = 34921.71295682 -34252.12643922
entropy T*S EENTRO = -0.02050590
eigenvalues EBANDS = -2569.33317015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41271536 eV
energy without entropy = -444.39220947 energy(sigma->0) = -444.40588006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4361531E-04 (-0.3782438E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1428820 magnetization
Broyden mixing:
rms(total) = 0.29080E-03 rms(broyden)= 0.28509E-03
rms(prec ) = 0.31042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
6.9998 3.3917 2.4614 2.3453 1.4509 1.4509 1.1139 1.1139 1.4797 1.0668
1.0668 0.2735 0.3653 0.9379 0.9379 1.0458 1.0458 0.6680 0.8557 0.8557
0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.28086678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29090271
PAW double counting = 34922.09534228 -34252.50879698
entropy T*S EENTRO = -0.02055134
eigenvalues EBANDS = -2569.31969319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41275898 eV
energy without entropy = -444.39220764 energy(sigma->0) = -444.40590853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1669095E-04 (-0.1082914E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1428859 magnetization
Broyden mixing:
rms(total) = 0.16132E-03 rms(broyden)= 0.16119E-03
rms(prec ) = 0.17897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
7.1122 3.3135 2.5186 2.5186 1.5976 1.5976 1.1923 1.1923 1.1880 1.1880
0.2735 0.3653 1.1899 1.1899 0.9383 0.9383 0.9705 0.9705 0.6680 0.7491
0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.28953438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29091868
PAW double counting = 34922.17571681 -34252.58909066
entropy T*S EENTRO = -0.02054380
eigenvalues EBANDS = -2569.31114664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41277567 eV
energy without entropy = -444.39223187 energy(sigma->0) = -444.40592774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9681651E-05 (-0.2014642E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1428859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.44903010
-Hartree energ DENC = -36442.29376768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29089151
PAW double counting = 34921.90736090 -34252.32066898
entropy T*S EENTRO = -0.02052229
eigenvalues EBANDS = -2569.30698313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41278535 eV
energy without entropy = -444.39226307 energy(sigma->0) = -444.40594459
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7404 7 -89.4529 8 -89.9207 9 -89.4577 10 -89.9133
11 -90.5467 12 -89.5500 13 -89.5906 14 -89.5513 15 -89.6293
16 -89.7173 17 -89.7105 18 -89.5644 19 -89.9116 20 -89.5660
21 -89.9207 22 -89.5741 23 -89.6331 24 -89.5751 25 -89.5890
26 -89.8666 27 -89.6927 28 -89.4310 29 -89.9225 30 -89.4372
31 -89.9124 32 -89.5530 33 -89.5894 34 -89.5542 35 -89.6361
36 -89.6717 37 -89.8514 38 -89.5945 39 -89.9118 40 -89.5939
41 -89.9208 42 -90.5400 43 -76.5622 44 -76.5893 45 -76.7149
46 -76.7199 47 -76.5215 48 -76.3525 49 -76.7199 50 -76.7159
51 -76.3219 52 -76.5351 53 -76.7129 54 -76.7171 55 -76.5526
56 -76.5695 57 -76.7187 58 -76.7137 59 -39.8119 60 -40.0213
61 -40.0549 62 -39.7567 63 -40.0745 64 -40.0521 65 -40.0250
66 -40.2076 67 -39.7249 68 -40.0254 69 -40.0520 70 -39.7203
71 -40.0543 72 -40.0219 73 -38.6544 74 -68.4396 75 -80.9781
76 -80.5979 77 -80.6074 78 -80.9823 79 -79.9946 80 -79.7620
E-fermi : -0.5339 XC(G=0): -5.5626 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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200 3.4170 -0.00000
201 3.4235 -0.00000
202 3.4291 -0.00000
203 3.4584 -0.00000
204 3.4648 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.2625 2.00000
3 -24.6518 2.00000
4 -24.6421 2.00000
5 -24.1915 2.00000
6 -21.2986 2.00000
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21 -20.3910 2.00000
22 -20.3564 2.00000
23 -16.4789 2.00000
24 -11.5779 2.00000
25 -11.5633 2.00000
26 -10.9896 2.00000
27 -10.9355 2.00000
28 -10.7780 2.00000
29 -10.6790 2.00000
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31 -10.5581 2.00000
32 -10.5349 2.00000
33 -10.3978 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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5 -24.1920 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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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 27733.21767-33119.07365 27111.23950 52.32986 -47.74401 -157.29343
Hartree 32143.96978-26850.24407 31148.45811 45.53198 -49.17839 -97.62847
E(xc) -1327.79320 -1329.45725 -1327.27143 0.03350 0.04943 -0.21014
Local -64119.47291 55689.72156-62492.66739 -107.22913 97.97964 229.62085
n-local 898.79291 907.22045 907.93005 -1.47232 0.01486 -0.20756
augment -27.54712 -17.20438 -25.03560 0.43737 0.12450 5.48512
Kinetic 4550.90699 4556.07389 4512.93128 10.41529 -1.68610 18.66551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3692203 -18.4068054 -19.8588335 0.0465339 -0.4400832 -1.5681143
in kB -2.5665278 -14.0215164 -15.1276093 0.0354476 -0.3352365 -1.1945223
external PRESSURE = -10.5718845 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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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.840E+00 -.470E+01 0.633E-04 0.168E-03 0.308E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.526E-04 0.308E-03 -.247E-05
0.100E+02 -.141E+03 -.786E+01 -.106E+02 0.148E+03 0.830E+01 0.525E+00 -.677E+01 -.421E+00 -.448E-04 -.142E-02 0.616E-04
0.765E+01 -.487E+03 -.695E+01 -.729E+01 0.484E+03 0.683E+01 -.325E+00 0.311E+01 0.151E+00 -.627E-04 -.438E-02 0.129E-03
-.208E+03 -.746E+03 -.514E+02 0.250E+03 0.759E+03 0.448E+02 -.413E+02 -.134E+02 0.663E+01 0.232E-03 -.395E-02 0.395E-03
-.532E+02 -.772E+03 0.323E+03 0.641E+02 0.790E+03 -.366E+03 -.109E+02 -.184E+02 0.430E+02 -.771E-04 -.370E-02 -.767E-03
0.513E+02 -.779E+03 -.325E+03 -.614E+02 0.797E+03 0.368E+03 0.101E+02 -.184E+02 -.431E+02 0.149E-03 -.354E-02 0.666E-03
0.203E+03 -.745E+03 0.562E+02 -.244E+03 0.757E+03 -.508E+02 0.408E+02 -.127E+02 -.542E+01 -.171E-03 -.399E-02 -.102E-03
0.194E+03 -.700E+03 -.192E+03 -.206E+03 0.705E+03 0.203E+03 0.121E+02 -.564E+01 -.113E+02 -.468E-02 -.800E-03 0.521E-02
-.206E+03 -.679E+03 0.209E+03 0.219E+03 0.682E+03 -.221E+03 -.123E+02 -.277E+01 0.114E+02 0.497E-02 -.492E-03 -.480E-02
-----------------------------------------------------------------------------------------------
-.742E+02 0.115E+01 0.324E+00 -.853E-13 -.216E-11 -.568E-13 0.742E+02 -.116E+01 -.346E+00 0.309E-02 -.261E-01 0.403E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49719 7.76661 0.68761 0.000298 0.003387 -0.004227
6.49873 9.75165 4.82007 -0.000171 0.005537 0.004703
0.74874 7.76734 2.09355 0.001865 0.004485 0.007223
0.75083 9.69854 3.44718 -0.002252 0.007528 -0.002243
6.53983 13.69403 4.71337 0.005029 -0.045490 -0.016504
0.79179 13.60523 3.34751 -0.021303 -0.020033 -0.010587
6.50937 11.60162 0.70253 0.011756 0.012205 -0.007800
6.46983 5.79612 4.78972 0.000976 0.000179 -0.000201
0.75984 11.60505 2.09301 -0.007433 -0.002021 0.003171
0.72276 5.77962 3.40530 0.000212 0.000539 0.002207
2.64603 16.64446 5.64734 0.034562 -0.025895 0.071332
6.49649 7.78313 6.11511 0.000751 0.002415 -0.004422
6.50646 9.70099 10.17596 0.001820 0.012102 0.006402
0.75007 7.78527 7.51096 0.004328 0.007495 0.008302
0.75829 9.75865 8.80099 -0.000396 0.001893 -0.012256
6.51090 13.59773 10.28081 0.005878 -0.023811 0.001796
0.75540 13.69554 8.91210 0.006827 -0.195800 0.115979
6.51174 11.74884 6.10309 -0.000364 -0.002877 -0.013047
6.46944 5.77722 10.21654 0.000697 0.000251 -0.001603
0.75606 11.75483 7.51314 -0.002272 -0.011956 0.011957
0.72227 5.79636 8.83224 0.000650 0.002629 -0.002999
2.66418 7.76546 0.68796 0.000458 0.000367 -0.003503
2.66920 9.74909 4.81709 -0.000668 -0.001049 0.004329
4.58059 7.76403 2.09138 0.000611 0.004665 0.007856
4.58572 9.69463 3.44383 -0.001031 0.011049 -0.004672
2.72489 13.64978 4.69187 -0.004437 0.045106 0.032803
4.63837 13.59787 3.32992 0.016396 -0.011120 -0.007443
2.67211 11.59647 0.71079 0.000137 -0.002214 0.002708
2.63946 5.79408 4.78925 0.002297 0.003974 0.001752
4.59551 11.59852 2.08485 0.011351 -0.003022 -0.009370
4.55475 5.77706 3.40335 0.000348 0.000313 -0.000804
2.66653 7.78128 6.11484 -0.000773 0.005087 -0.005982
2.67042 9.70059 10.17878 -0.001689 0.001279 0.005642
4.58150 7.78556 7.51328 0.001690 0.000418 0.005119
4.58816 9.75632 8.80667 0.000695 -0.006451 -0.004764
2.66052 13.58883 10.29631 0.006906 -0.033757 -0.008041
4.57223 13.64820 8.93703 0.014482 -0.062153 0.029217
2.67484 11.73831 6.11129 -0.002992 -0.031635 -0.007753
2.63682 5.77592 10.21748 0.000835 0.001442 -0.000607
4.59441 11.74176 7.50627 -0.000530 -0.008014 0.014386
4.55310 5.79623 8.83363 0.000243 0.001193 -0.002363
4.63245 16.66221 8.03194 -0.252754 0.015401 -0.085985
2.78713 15.02488 5.61395 -0.040892 -0.048273 -0.028688
0.85365 14.93100 2.30822 0.010973 0.008011 0.008060
2.55540 4.49902 5.86919 0.000123 0.002439 -0.002777
0.63808 4.47144 2.34102 -0.000803 0.000308 0.002617
2.76598 14.90638 0.49960 0.010509 0.019221 0.004158
0.86966 15.09654 8.04425 -0.620636 0.667098 -0.108053
2.55350 4.46850 0.44526 -0.000400 -0.001119 -0.002224
0.63954 4.50457 7.74821 0.000604 -0.000692 0.002307
6.45867 15.08690 5.60777 0.005302 0.043789 0.026740
4.70155 14.91341 2.28252 0.014196 0.005321 0.011836
6.38645 4.50251 5.87127 -0.000513 -0.000892 -0.003042
4.47085 4.46802 2.34002 -0.000863 0.000163 0.002602
6.60443 14.92191 0.48098 0.008826 0.027519 0.000788
4.53423 15.04077 8.05028 0.015027 0.012084 -0.012176
6.38686 4.47036 0.44495 -0.001361 -0.001140 -0.002693
4.47059 4.50508 7.74894 0.000174 0.000041 0.003177
0.08960 15.01938 1.65459 -0.011580 0.003134 -0.004119
7.14730 4.41992 6.52337 0.004244 -0.001508 0.001071
1.39672 4.38401 1.68892 0.004659 -0.001098 -0.003383
2.00302 15.02211 1.14910 -0.013547 0.008173 0.016004
0.11244 15.74255 8.02465 0.555564 -0.465441 0.007045
7.14481 4.38563 1.09844 0.004325 -0.001150 0.001735
1.40079 4.42035 7.09699 0.003191 -0.001114 -0.001278
7.20228 15.72408 5.61533 -0.011292 0.002308 -0.014408
3.92693 15.01427 1.64205 -0.013257 0.005976 -0.004203
3.31568 4.41622 6.52171 0.004238 0.000420 0.001329
5.22897 4.38192 1.68708 0.003640 -0.000250 -0.001484
5.83894 15.02424 1.13481 -0.010074 0.000882 0.002046
3.31229 4.38206 1.09744 0.004198 -0.000506 0.002180
5.23193 4.42216 7.09755 0.004065 -0.001605 -0.001754
3.51019 18.35530 6.93655 -0.014224 0.100111 0.023133
3.59237 17.32202 6.87144 0.036230 -0.132834 0.024565
6.18673 17.02493 7.82022 0.152890 0.007362 -0.034969
2.99646 17.22550 4.20348 0.012864 0.030800 -0.038378
4.30789 17.25062 9.47925 0.002009 -0.002136 0.061196
1.07367 16.98559 5.81912 0.014120 -0.029465 -0.032558
3.24314 20.09561 7.22243 0.022382 0.012074 -0.023798
4.43353 20.14573 6.11784 0.012059 0.068347 -0.002312
-----------------------------------------------------------------------------------
total drift: -0.036703 -0.032042 -0.021574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4127853515 eV
energy without entropy= -444.3922630664 energy(sigma->0) = -444.40594459
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.163 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.928 0.165 1.799
18 0.725 0.919 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.152 1.793
37 0.704 0.920 0.166 1.790
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.488 2.073
43 1.236 2.975 0.005 4.216
44 1.247 2.934 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 1.246 2.933 0.010 4.188
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.978 0.005 4.219
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 0.144
63 0.142 0.005 0.000 0.148
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 0.137 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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.264 0.008 3.231
75 1.472 3.755 0.005 5.232
76 1.474 3.751 0.006 5.230
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 761.541
User time (sec): 759.737
System time (sec): 1.804
Elapsed time (sec): 761.621
Maximum memory used (kb): 1575536.
Average memory used (kb): N/A
Minor page faults: 176834
Major page faults: 0
Voluntary context switches: 7763