iterations/neb0_image01_iter17_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 11:51:11
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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.68 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 2.36
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 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 0.348 0.658 0.521- 76 1.59 78 1.62 43 1.63 74 1.68
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 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.66 16 2.35 36 2.36 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 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 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 0.355 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 2.35
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 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 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 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 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 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.112 0.589 0.213- 59 1.01 6 1.68
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 0.111 0.596 0.743- 63 0.97 17 1.66
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 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 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 0.017 0.622 0.739- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 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 0.726 0.640- 74 1.06
74 0.471 0.684 0.633- 73 1.06 42 1.68 11 1.68
75 0.808 0.672 0.721- 42 1.61
76 0.391 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.142 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.64
80 0.579 0.796 0.566- 79 1.64
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)
0.847812110 0.306655530 0.063420060
0.848075590 0.385019300 0.444727490
0.097643250 0.306687940 0.193226370
0.098003970 0.382910610 0.318079070
0.853687290 0.540673050 0.434752820
0.103298120 0.537097010 0.308519780
0.849150210 0.457898730 0.065149510
0.844150050 0.228835070 0.441993740
0.099051230 0.458106850 0.193081870
0.094217430 0.228198560 0.314247070
0.347940050 0.657656360 0.520760350
0.847640110 0.307314310 0.564203860
0.849063760 0.383025910 0.938977600
0.097723920 0.307380030 0.693134700
0.098901620 0.385279220 0.811962390
0.849395230 0.536618750 0.949202410
0.097774860 0.540305190 0.823027970
0.849707550 0.463848810 0.562905270
0.844121800 0.228087850 0.942796430
0.098686910 0.463905740 0.693001120
0.094113890 0.228861310 0.815009200
0.347570720 0.306612560 0.063445170
0.348407710 0.384768820 0.444382940
0.597673600 0.306546460 0.192994830
0.598474330 0.382764020 0.317705440
0.355363850 0.538998440 0.433224030
0.605368100 0.536880300 0.307140020
0.348680920 0.457816360 0.065565260
0.344336720 0.228738380 0.441952980
0.599464990 0.457900640 0.192540900
0.594269050 0.228046850 0.313981270
0.347787740 0.307183090 0.564251660
0.348431210 0.382998500 0.939177170
0.597759030 0.307378480 0.693263250
0.598760660 0.385173280 0.812582610
0.347478950 0.536495820 0.950034620
0.596975680 0.539068190 0.824354630
0.349207120 0.463203250 0.563740350
0.343965160 0.228049020 0.942862550
0.599604670 0.463567390 0.692610680
0.594060650 0.228854810 0.815132980
0.604138890 0.658398880 0.740771450
0.363199700 0.593288200 0.518473540
0.111530370 0.589495740 0.212911700
0.333293410 0.177618320 0.541594790
0.083144540 0.176553290 0.216060110
0.360651680 0.588565380 0.045950990
0.111304650 0.596145540 0.742622520
0.333104640 0.176426590 0.041098800
0.083335230 0.177860390 0.715012870
0.842413030 0.595778300 0.516986760
0.613748490 0.588686080 0.210169080
0.833295540 0.177780320 0.541818830
0.583343720 0.176366610 0.215883720
0.862123820 0.589062570 0.044283890
0.591143070 0.594164220 0.742595100
0.833365910 0.176481220 0.041090960
0.583251490 0.177890550 0.715053580
0.011775900 0.593083200 0.152593540
0.932575280 0.174525830 0.602031690
0.182153200 0.173082670 0.155878930
0.261143910 0.593134760 0.106124750
0.017308130 0.622021410 0.738692160
0.932235230 0.173147530 0.101462900
0.182657590 0.174531380 0.654889780
0.939756830 0.620836800 0.518858580
0.512459460 0.592803420 0.151149680
0.432467940 0.174355970 0.601862030
0.682243430 0.172967500 0.155567200
0.762064060 0.593058510 0.104668570
0.432147190 0.172994360 0.101278080
0.682584270 0.174618760 0.654904010
0.458205230 0.725977630 0.640329850
0.471340600 0.684449310 0.633148050
0.807825230 0.672139690 0.721149320
0.391101650 0.680060560 0.386994090
0.561810920 0.681031740 0.874859060
0.142465040 0.670565690 0.537925910
0.420663860 0.793262570 0.668386260
0.578869780 0.795812030 0.565995800
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)
0.84781211 0.30665553 0.06342006
0.84807559 0.38501930 0.44472749
0.09764325 0.30668794 0.19322637
0.09800397 0.38291061 0.31807907
0.85368729 0.54067305 0.43475282
0.10329812 0.53709701 0.30851978
0.84915021 0.45789873 0.06514951
0.84415005 0.22883507 0.44199374
0.09905123 0.45810685 0.19308187
0.09421743 0.22819856 0.31424707
0.34794005 0.65765636 0.52076035
0.84764011 0.30731431 0.56420386
0.84906376 0.38302591 0.93897760
0.09772392 0.30738003 0.69313470
0.09890162 0.38527922 0.81196239
0.84939523 0.53661875 0.94920241
0.09777486 0.54030519 0.82302797
0.84970755 0.46384881 0.56290527
0.84412180 0.22808785 0.94279643
0.09868691 0.46390574 0.69300112
0.09411389 0.22886131 0.81500920
0.34757072 0.30661256 0.06344517
0.34840771 0.38476882 0.44438294
0.59767360 0.30654646 0.19299483
0.59847433 0.38276402 0.31770544
0.35536385 0.53899844 0.43322403
0.60536810 0.53688030 0.30714002
0.34868092 0.45781636 0.06556526
0.34433672 0.22873838 0.44195298
0.59946499 0.45790064 0.19254090
0.59426905 0.22804685 0.31398127
0.34778774 0.30718309 0.56425166
0.34843121 0.38299850 0.93917717
0.59775903 0.30737848 0.69326325
0.59876066 0.38517328 0.81258261
0.34747895 0.53649582 0.95003462
0.59697568 0.53906819 0.82435463
0.34920712 0.46320325 0.56374035
0.34396516 0.22804902 0.94286255
0.59960467 0.46356739 0.69261068
0.59406065 0.22885481 0.81513298
0.60413889 0.65839888 0.74077145
0.36319970 0.59328820 0.51847354
0.11153037 0.58949574 0.21291170
0.33329341 0.17761832 0.54159479
0.08314454 0.17655329 0.21606011
0.36065168 0.58856538 0.04595099
0.11130465 0.59614554 0.74262252
0.33310464 0.17642659 0.04109880
0.08333523 0.17786039 0.71501287
0.84241303 0.59577830 0.51698676
0.61374849 0.58868608 0.21016908
0.83329554 0.17778032 0.54181883
0.58334372 0.17636661 0.21588372
0.86212382 0.58906257 0.04428389
0.59114307 0.59416422 0.74259510
0.83336591 0.17648122 0.04109096
0.58325149 0.17789055 0.71505358
0.01177590 0.59308320 0.15259354
0.93257528 0.17452583 0.60203169
0.18215320 0.17308267 0.15587893
0.26114391 0.59313476 0.10612475
0.01730813 0.62202141 0.73869216
0.93223523 0.17314753 0.10146290
0.18265759 0.17453138 0.65488978
0.93975683 0.62083680 0.51885858
0.51245946 0.59280342 0.15114968
0.43246794 0.17435597 0.60186203
0.68224343 0.17296750 0.15556720
0.76206406 0.59305851 0.10466857
0.43214719 0.17299436 0.10127808
0.68258427 0.17461876 0.65490401
0.45820523 0.72597763 0.64032985
0.47134060 0.68444931 0.63314805
0.80782523 0.67213969 0.72114932
0.39110165 0.68006056 0.38699409
0.56181092 0.68103174 0.87485906
0.14246504 0.67056569 0.53792591
0.42066386 0.79326257 0.66838626
0.57886978 0.79581203 0.56599580
position of ions in cartesian coordinates (Angst):
6.49686898 7.76641928 0.68729968
6.49888805 9.75107580 4.81962744
0.74824999 7.76724011 2.09404441
0.75101422 9.69767069 3.44710558
6.54189107 13.69319380 4.71152935
0.79158382 13.60262629 3.34350907
6.50712297 11.59683482 0.70604218
6.46880625 5.79552275 4.79000108
0.75903948 11.60210570 2.09247843
0.72199759 5.77940237 3.40557720
2.66629940 16.65593650 5.64361531
6.49555093 7.78310368 6.11442392
6.50646050 9.70059080 10.17594439
0.74886817 7.78476812 7.51168096
0.75789300 9.75765858 8.79944753
6.50900059 13.59051379 10.28675331
0.74925853 13.68387730 8.91936810
6.51139393 11.74752773 6.10035077
6.46858977 5.77659851 10.21733004
0.75624766 11.74896955 7.51023332
0.72120415 5.79618731 8.83246660
2.66346918 7.76533102 0.68757180
2.66988312 9.74473209 4.81589346
4.58003256 7.76365696 2.09153515
4.58616864 9.69395812 3.44305646
2.72318872 13.65078229 4.69496145
4.63899629 13.59713785 3.32855625
2.67197676 11.59474870 0.71054777
2.63868672 5.79307396 4.78955935
4.59376016 11.59688319 2.08661579
4.55394316 5.77556013 3.40269666
2.66513223 7.77978037 6.11494194
2.67006321 9.69989661 10.17810718
4.58068722 7.78472886 7.51307409
4.58836281 9.75497552 8.80616902
2.66276594 13.58740044 10.29577219
4.57468433 13.65254879 8.93374546
2.67600908 11.73117815 6.10940075
2.63583942 5.77561509 10.21804660
4.59483055 11.74040043 7.50600202
4.55234617 5.79602269 8.83380804
4.62957673 16.67474171 8.02793280
2.78323562 15.02573561 5.61883256
0.85466838 14.92968701 2.30737945
2.55406073 4.49839710 5.86940355
0.63714492 4.47142393 2.34149959
2.76370989 14.90612453 0.49798283
0.85293866 15.09810118 8.04799333
2.55261417 4.46821510 0.44539838
0.63860620 4.50452781 7.74878038
6.45549529 15.08880038 5.60271993
4.70321605 14.90918140 2.27765696
6.38562705 4.50249994 5.87183153
4.47022126 4.46669604 2.33958800
6.60654105 14.91871646 0.47991603
4.52998846 15.04792187 8.04769617
6.38616630 4.46959867 0.44531342
4.46951449 4.50529165 7.74922156
0.09023990 15.02054374 1.65369587
7.14641763 4.42007608 6.52437395
1.39585819 4.38352632 1.68930049
2.00117190 15.02184956 1.15010151
0.13263393 15.75343863 8.00539900
7.14381179 4.38516897 1.09957983
1.39972338 4.42021664 7.09721082
7.20145056 15.72343696 5.62300533
3.92702809 15.01345798 1.63804838
3.31404507 4.41577417 6.52253530
5.22809963 4.38060950 1.68592219
5.83977310 15.01991844 1.13432051
3.31158713 4.38128976 1.09757689
5.23071152 4.42242964 7.09736503
3.51127250 18.38625465 6.93942107
3.61193015 17.33450011 6.86159004
6.19044552 17.02274422 7.81528268
2.99705105 17.22334975 4.19395557
4.30521326 17.24794605 9.48107510
1.09172385 16.98288078 5.82964295
3.22358923 20.09032650 7.24347568
4.43593701 20.15489463 6.13384364
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087809E+04 (-0.1160587E+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 = 21704.08915085
-Hartree energ DENC = -35888.66478535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63439941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00256006
eigenvalues EBANDS = -537.34006429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.80861357 eV
energy without entropy = 2087.80605351 energy(sigma->0) = 2087.80776021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229029E+04 (-0.2141486E+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 = 21704.08915085
-Hartree energ DENC = -35888.66478535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63439941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659401
eigenvalues EBANDS = -2766.37338468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22067288 eV
energy without entropy = -141.22726689 energy(sigma->0) = -141.22287088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206195E+03 (-0.3167126E+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 = 21704.08915085
-Hartree energ DENC = -35888.66478535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63439941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00205663
eigenvalues EBANDS = -3086.98424963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84018847 eV
energy without entropy = -461.83813184 energy(sigma->0) = -461.83950293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1377452E+02 (-0.1360914E+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 = 21704.08915085
-Hartree energ DENC = -35888.66478535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63439941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02774073
eigenvalues EBANDS = -3100.73308795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.61471089 eV
energy without entropy = -475.58697015 energy(sigma->0) = -475.60546397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.4607785E+00 (-0.4604715E+00)
number of electron 325.9999818 magnetization
augmentation part 12.3491095 magnetization
Broyden mixing:
rms(total) = 0.43374E+01 rms(broyden)= 0.43344E+01
rms(prec ) = 0.45431E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -35888.66478535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63439941
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02843013
eigenvalues EBANDS = -3101.19317709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.07548942 eV
energy without entropy = -476.04705930 energy(sigma->0) = -476.06601272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1899827E+02 (-0.1959857E+02)
number of electron 325.9999844 magnetization
augmentation part 7.8768021 magnetization
Broyden mixing:
rms(total) = 0.41139E+01 rms(broyden)= 0.41120E+01
rms(prec ) = 0.45140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36272.79605520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97490608
PAW double counting = 19957.11893957 -19288.74136644
entropy T*S EENTRO = 0.02052468
eigenvalues EBANDS = -2718.62518907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.07721533 eV
energy without entropy = -457.09774001 energy(sigma->0) = -457.08405689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4890331E+01 (-0.4237116E+01)
number of electron 325.9999853 magnetization
augmentation part 9.6033506 magnetization
Broyden mixing:
rms(total) = 0.22018E+01 rms(broyden)= 0.21992E+01
rms(prec ) = 0.23419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.1599 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36315.93148857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35824070
PAW double counting = 23570.72122236 -22900.30411018
entropy T*S EENTRO = -0.02346626
eigenvalues EBANDS = -2670.97830778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.18688467 eV
energy without entropy = -452.16341842 energy(sigma->0) = -452.17906259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6756586E+01 (-0.1014020E+01)
number of electron 325.9999843 magnetization
augmentation part 9.2748603 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10476E+01
rms(prec ) = 0.10928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
1.5433 0.9344 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36359.33862727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19092967
PAW double counting = 29057.81025351 -28388.34960138
entropy T*S EENTRO = -0.06388000
eigenvalues EBANDS = -2624.65039846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43029887 eV
energy without entropy = -445.36641888 energy(sigma->0) = -445.40900554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3822516E+00 (-0.5587435E+00)
number of electron 325.9999825 magnetization
augmentation part 8.9735903 magnetization
Broyden mixing:
rms(total) = 0.89873E+00 rms(broyden)= 0.89331E+00
rms(prec ) = 0.92956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
1.6115 0.3913 0.9209 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36386.20526998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04493087
PAW double counting = 32957.91911073 -32288.83909949
entropy T*S EENTRO = 0.00486941
eigenvalues EBANDS = -2600.94361388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04804729 eV
energy without entropy = -445.05291670 energy(sigma->0) = -445.04967043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6618580E+00 (-0.1162429E+00)
number of electron 325.9999836 magnetization
augmentation part 9.1016999 magnetization
Broyden mixing:
rms(total) = 0.38442E+00 rms(broyden)= 0.38315E+00
rms(prec ) = 0.39431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.1570 1.2356 1.0987 0.3880 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36398.07367647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96247877
PAW double counting = 33747.79242665 -33078.55115924
entropy T*S EENTRO = -0.02540363
eigenvalues EBANDS = -2589.46188043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38618930 eV
energy without entropy = -444.36078566 energy(sigma->0) = -444.37772142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2937282E+00 (-0.2613629E+00)
number of electron 325.9999850 magnetization
augmentation part 9.6209387 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10312E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
2.2119 0.9939 0.9939 0.5034 0.5034 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36416.39371101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63268227
PAW double counting = 34935.98132657 -34266.48735532
entropy T*S EENTRO = -0.03083797
eigenvalues EBANDS = -2573.35304712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67991753 eV
energy without entropy = -444.64907956 energy(sigma->0) = -444.66963821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3458064E+00 (-0.5124743E+00)
number of electron 325.9999832 magnetization
augmentation part 9.0041399 magnetization
Broyden mixing:
rms(total) = 0.37608E+00 rms(broyden)= 0.35657E+00
rms(prec ) = 0.38535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
2.3197 1.5721 0.8579 0.8579 0.5839 0.3975 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36412.94568165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95930663
PAW double counting = 35099.59528333 -34430.23859158
entropy T*S EENTRO = -0.00684410
eigenvalues EBANDS = -2576.66860877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33411108 eV
energy without entropy = -444.32726699 energy(sigma->0) = -444.33182972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5265060E-01 (-0.3450977E-01)
number of electron 325.9999836 magnetization
augmentation part 9.1297735 magnetization
Broyden mixing:
rms(total) = 0.46515E-01 rms(broyden)= 0.46018E-01
rms(prec ) = 0.51292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.0900 2.0900 0.9143 0.9143 0.7768 0.5756 0.3987 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36415.30156145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04893536
PAW double counting = 35063.78691983 -34394.27625749
entropy T*S EENTRO = -0.01904119
eigenvalues EBANDS = -2574.59678179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38676168 eV
energy without entropy = -444.36772049 energy(sigma->0) = -444.38041462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3434714E-02 (-0.1572438E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1354802 magnetization
Broyden mixing:
rms(total) = 0.31397E-01 rms(broyden)= 0.31387E-01
rms(prec ) = 0.34745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
2.4327 2.1268 0.9668 0.9668 0.9625 0.8123 0.5741 0.3992 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36415.18926551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05928884
PAW double counting = 34983.33662300 -34313.77868345
entropy T*S EENTRO = -0.01931959
eigenvalues EBANDS = -2574.76986474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39019640 eV
energy without entropy = -444.37087681 energy(sigma->0) = -444.38375653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5430436E-02 (-0.1111002E-02)
number of electron 325.9999836 magnetization
augmentation part 9.1600639 magnetization
Broyden mixing:
rms(total) = 0.40078E-01 rms(broyden)= 0.39794E-01
rms(prec ) = 0.44655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.4808 2.4808 1.3542 0.8581 0.8581 0.8876 0.7387 0.5678 0.3995 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36416.58698581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13920750
PAW double counting = 34937.43088944 -34267.84350324
entropy T*S EENTRO = -0.02010403
eigenvalues EBANDS = -2573.48615574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39562683 eV
energy without entropy = -444.37552280 energy(sigma->0) = -444.38892549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1812295E-02 (-0.1665909E-03)
number of electron 325.9999836 magnetization
augmentation part 9.1447430 magnetization
Broyden mixing:
rms(total) = 0.92532E-02 rms(broyden)= 0.88737E-02
rms(prec ) = 0.11356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
2.8816 2.4526 1.5554 0.9152 0.9152 0.9272 0.7606 0.7606 0.3994 0.5638
0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36417.30645448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18352953
PAW double counting = 34897.48039408 -34227.89578931
entropy T*S EENTRO = -0.01883106
eigenvalues EBANDS = -2572.81131295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39743913 eV
energy without entropy = -444.37860807 energy(sigma->0) = -444.39116211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2463914E-02 (-0.7775130E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1379256 magnetization
Broyden mixing:
rms(total) = 0.12296E-01 rms(broyden)= 0.12159E-01
rms(prec ) = 0.13851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.9554 2.5427 1.5732 1.0613 1.0613 0.9772 0.8264 0.8264 0.3994 0.5688
0.7061 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36417.82245755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21456989
PAW double counting = 34885.32716688 -34215.74279562
entropy T*S EENTRO = -0.01922220
eigenvalues EBANDS = -2572.32818949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39990304 eV
energy without entropy = -444.38068084 energy(sigma->0) = -444.39349564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1609912E-02 (-0.3395145E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1377820 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13695E-01
rms(prec ) = 0.15204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
3.2495 2.3781 2.2294 1.2937 1.2937 0.9669 0.9669 0.8399 0.8399 0.3994
0.5678 0.7060 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36418.01510582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21538932
PAW double counting = 34877.37952718 -34207.79455458
entropy T*S EENTRO = -0.01938978
eigenvalues EBANDS = -2572.13840433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40151295 eV
energy without entropy = -444.38212317 energy(sigma->0) = -444.39504969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2823992E-02 (-0.5357842E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1422565 magnetization
Broyden mixing:
rms(total) = 0.29638E-02 rms(broyden)= 0.28307E-02
rms(prec ) = 0.34984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
3.4319 2.4699 2.4699 1.1577 1.1577 1.0774 0.9643 0.9643 0.8592 0.8592
0.3994 0.7098 0.5677 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36418.70969766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23021724
PAW double counting = 34880.42270915 -34210.84177991
entropy T*S EENTRO = -0.01891647
eigenvalues EBANDS = -2571.45789436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40433694 eV
energy without entropy = -444.38542047 energy(sigma->0) = -444.39803145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9167032E-03 (-0.1442288E-04)
number of electron 325.9999836 magnetization
augmentation part 9.1436797 magnetization
Broyden mixing:
rms(total) = 0.24879E-02 rms(broyden)= 0.24745E-02
rms(prec ) = 0.28761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
3.4220 2.5214 2.5214 1.1050 1.1050 1.1670 1.1670 0.8999 0.8999 0.2355
0.3994 0.8160 0.8160 0.6985 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36418.80592331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22795632
PAW double counting = 34881.68702279 -34212.10582843
entropy T*S EENTRO = -0.01889176
eigenvalues EBANDS = -2571.36061432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40525365 eV
energy without entropy = -444.38636189 energy(sigma->0) = -444.39895639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3333868E-03 (-0.5426073E-05)
number of electron 325.9999836 magnetization
augmentation part 9.1445530 magnetization
Broyden mixing:
rms(total) = 0.21644E-02 rms(broyden)= 0.21542E-02
rms(prec ) = 0.26052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
4.1468 2.5541 2.5541 1.5358 1.5358 1.0520 1.0520 1.0518 0.9653 0.9653
0.2355 0.3994 0.8341 0.8341 0.7063 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36418.89057827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22851510
PAW double counting = 34885.31282622 -34215.73215413
entropy T*S EENTRO = -0.01884878
eigenvalues EBANDS = -2571.27637222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40558703 eV
energy without entropy = -444.38673825 energy(sigma->0) = -444.39930411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7214001E-03 (-0.9024450E-05)
number of electron 325.9999836 magnetization
augmentation part 9.1450550 magnetization
Broyden mixing:
rms(total) = 0.35122E-02 rms(broyden)= 0.35057E-02
rms(prec ) = 0.39251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
5.3672 2.8246 2.3150 2.1355 1.4002 1.4002 0.9946 0.9946 0.2355 0.3994
0.9243 0.9243 0.9662 0.8289 0.8289 0.5677 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.15271098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23209245
PAW double counting = 34890.17218854 -34220.59221047
entropy T*S EENTRO = -0.01881164
eigenvalues EBANDS = -2571.01788139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40630843 eV
energy without entropy = -444.38749679 energy(sigma->0) = -444.40003789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2444300E-03 (-0.4030306E-05)
number of electron 325.9999836 magnetization
augmentation part 9.1453517 magnetization
Broyden mixing:
rms(total) = 0.46360E-02 rms(broyden)= 0.46339E-02
rms(prec ) = 0.51351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
6.2887 2.9480 2.2622 2.1209 1.3773 1.3773 1.0163 1.0163 0.2355 0.3994
0.9571 0.9571 0.5677 0.8471 0.8471 0.9450 0.8847 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.19721056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22805996
PAW double counting = 34889.51715998 -34219.93631530
entropy T*S EENTRO = -0.01879775
eigenvalues EBANDS = -2570.97047424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40655286 eV
energy without entropy = -444.38775512 energy(sigma->0) = -444.40028695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3759335E-04 (-0.1252057E-05)
number of electron 325.9999836 magnetization
augmentation part 9.1449181 magnetization
Broyden mixing:
rms(total) = 0.29177E-02 rms(broyden)= 0.29136E-02
rms(prec ) = 0.32214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
6.3312 3.0526 2.2156 2.2156 1.3575 1.3575 1.0601 1.0601 0.2355 0.3994
1.0499 0.9950 0.9950 0.8873 0.8873 0.5677 0.7041 0.8323 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.16239476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22612030
PAW double counting = 34887.81072059 -34218.22915032
entropy T*S EENTRO = -0.01883239
eigenvalues EBANDS = -2571.00407893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40659046 eV
energy without entropy = -444.38775807 energy(sigma->0) = -444.40031299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5280495E-04 (-0.6189977E-06)
number of electron 325.9999836 magnetization
augmentation part 9.1444083 magnetization
Broyden mixing:
rms(total) = 0.14616E-02 rms(broyden)= 0.14520E-02
rms(prec ) = 0.16093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
6.7160 3.0597 2.4085 2.2406 1.5822 1.5822 1.0208 1.0208 1.2242 1.2242
0.2355 0.3994 0.9586 0.9586 0.9664 0.9664 0.8265 0.8265 0.7035 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.16212510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22623276
PAW double counting = 34887.89590240 -34218.31422553
entropy T*S EENTRO = -0.01887072
eigenvalues EBANDS = -2571.00458213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40664326 eV
energy without entropy = -444.38777254 energy(sigma->0) = -444.40035302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5350569E-04 (-0.4105011E-06)
number of electron 325.9999836 magnetization
augmentation part 9.1438571 magnetization
Broyden mixing:
rms(total) = 0.25914E-03 rms(broyden)= 0.19979E-03
rms(prec ) = 0.23166E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
7.0174 3.2265 2.6196 2.2491 1.5819 1.5819 1.7202 1.0338 1.0338 0.2355
0.3994 1.0122 1.0122 0.9484 0.9484 0.5677 0.9806 0.9806 0.8343 0.8343
0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.17060960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22700269
PAW double counting = 34887.98402765 -34218.40224833
entropy T*S EENTRO = -0.01890980
eigenvalues EBANDS = -2570.99698443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40669677 eV
energy without entropy = -444.38778697 energy(sigma->0) = -444.40039350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2605475E-04 (-0.2207841E-06)
number of electron 325.9999836 magnetization
augmentation part 9.1435824 magnetization
Broyden mixing:
rms(total) = 0.45783E-03 rms(broyden)= 0.45090E-03
rms(prec ) = 0.49310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
7.1295 3.0402 3.0402 2.3182 1.7406 1.5509 1.5509 1.2289 1.2289 1.0431
1.0431 0.2355 0.3994 0.9475 0.9475 1.0548 0.5677 0.7036 0.8233 0.8233
0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.17965235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22748974
PAW double counting = 34887.96958094 -34218.38797846
entropy T*S EENTRO = -0.01892538
eigenvalues EBANDS = -2570.98826235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40672282 eV
energy without entropy = -444.38779744 energy(sigma->0) = -444.40041436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8838386E-05 (-0.7093830E-07)
number of electron 325.9999836 magnetization
augmentation part 9.1435824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21704.08915085
-Hartree energ DENC = -36419.18058922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22740556
PAW double counting = 34887.81740425 -34218.23575856
entropy T*S EENTRO = -0.01891818
eigenvalues EBANDS = -2570.98730057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40673166 eV
energy without entropy = -444.38781349 energy(sigma->0) = -444.40042560
--------------------------------------------------------------------------------------------------------
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 -89.7611 7 -89.4769 8 -89.9455 9 -89.4851 10 -89.9374
11 -90.5434 12 -89.5765 13 -89.6166 14 -89.5774 15 -89.6531
16 -89.7320 17 -89.7374 18 -89.5881 19 -89.9359 20 -89.5906
21 -89.9445 22 -89.5991 23 -89.6569 24 -89.6001 25 -89.6125
26 -89.8821 27 -89.7155 28 -89.4569 29 -89.9471 30 -89.4603
31 -89.9385 32 -89.5791 33 -89.6154 34 -89.5804 35 -89.6613
36 -89.6949 37 -89.8708 38 -89.6176 39 -89.9356 40 -89.6184
41 -89.9453 42 -90.5140 43 -76.5243 44 -76.6097 45 -76.7380
46 -76.7437 47 -76.5308 48 -76.2905 49 -76.7428 50 -76.7389
51 -76.3228 52 -76.5580 53 -76.7365 54 -76.7408 55 -76.5632
56 -76.5268 57 -76.7424 58 -76.7366 59 -39.8236 60 -40.0418
61 -40.0766 62 -39.7517 63 -40.2377 64 -40.0726 65 -40.0468
66 -40.2000 67 -39.7333 68 -40.0471 69 -40.0719 70 -39.7193
71 -40.0752 72 -40.0427 73 -38.4592 74 -68.4438 75 -80.9045
76 -80.6438 77 -80.6046 78 -80.9247 79 -79.8759 80 -79.6211
E-fermi : -0.5758 XC(G=0): -5.5637 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.4018 -0.00000
202 3.4080 -0.00000
203 3.4333 -0.00000
204 3.4378 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.2167 2.00000
3 -24.6667 2.00000
4 -24.6305 2.00000
5 -23.9634 2.00000
6 -21.3219 2.00000
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21 -20.4021 2.00000
22 -20.3663 2.00000
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24 -11.6016 2.00000
25 -11.5920 2.00000
26 -10.9992 2.00000
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29 -10.7058 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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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 27709.06795-33096.64887 27091.60453 46.53785 -45.33237 -152.36402
Hartree 32121.72236-26825.01595 31122.55237 41.93336 -46.50217 -97.47487
E(xc) -1327.73333 -1329.34145 -1327.22272 0.02185 0.04465 -0.19824
Local -64073.12001 55641.92926-62446.84870 -98.34916 92.49902 225.83430
n-local 898.39509 906.96393 908.38408 -1.27656 0.02698 -0.07672
augment -27.46304 -17.26701 -25.00909 0.39555 0.18577 5.36182
Kinetic 4551.47616 4554.94054 4512.10398 10.28665 -1.16157 17.62611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0981536 -19.8828914 -19.8789070 -0.4504642 -0.2396899 -1.2916211
in kB -2.3600408 -15.1459356 -15.1429004 -0.3431443 -0.1825855 -0.9839017
external PRESSURE = -10.8829589 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 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 -.121E-05 -.350E-04 0.428E-04
0.105E+02 -.138E+03 -.791E+01 -.111E+02 0.144E+03 0.834E+01 0.583E+00 -.630E+01 -.456E+00 0.704E-04 0.981E-03 -.191E-04
0.526E+01 -.490E+03 -.336E+01 -.453E+01 0.488E+03 0.281E+01 -.870E+00 0.259E+01 0.543E+00 0.113E-03 0.278E-02 -.339E-04
-.208E+03 -.744E+03 -.517E+02 0.249E+03 0.757E+03 0.451E+02 -.412E+02 -.128E+02 0.665E+01 -.610E-03 0.228E-02 -.669E-03
-.519E+02 -.771E+03 0.324E+03 0.622E+02 0.789E+03 -.367E+03 -.103E+02 -.182E+02 0.435E+02 0.398E-03 0.222E-02 0.135E-02
0.510E+02 -.777E+03 -.325E+03 -.611E+02 0.795E+03 0.368E+03 0.101E+02 -.179E+02 -.434E+02 -.119E-03 0.240E-02 -.131E-02
0.204E+03 -.743E+03 0.546E+02 -.245E+03 0.755E+03 -.488E+02 0.408E+02 -.121E+02 -.582E+01 0.476E-03 0.207E-02 0.703E-03
0.193E+03 -.699E+03 -.189E+03 -.204E+03 0.705E+03 0.199E+03 0.114E+02 -.602E+01 -.106E+02 0.467E-02 0.949E-03 -.362E-02
-.203E+03 -.680E+03 0.204E+03 0.215E+03 0.683E+03 -.215E+03 -.116E+02 -.296E+01 0.106E+02 -.480E-02 0.390E-03 0.463E-02
-----------------------------------------------------------------------------------------------
-.766E+02 -.497E+00 0.829E+00 -.284E-13 -.205E-11 -.114E-12 0.765E+02 0.423E+00 -.849E+00 0.343E-03 0.255E-01 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49687 7.76642 0.68730 -0.000312 -0.000646 -0.001154
6.49889 9.75108 4.81963 -0.001904 0.000541 0.000809
0.74825 7.76724 2.09404 0.000787 -0.001375 0.001923
0.75101 9.69767 3.44711 -0.001726 -0.001876 0.000436
6.54189 13.69319 4.71153 -0.011940 -0.001813 0.003946
0.79158 13.60263 3.34351 0.004827 -0.012032 0.032038
6.50712 11.59683 0.70604 0.003060 0.002048 -0.010849
6.46881 5.79552 4.79000 0.003391 0.003736 -0.005193
0.75904 11.60211 2.09248 0.001542 0.005756 0.002639
0.72200 5.77940 3.40558 0.000524 0.003128 0.004004
2.66630 16.65594 5.64362 -0.191402 -0.337688 0.116749
6.49555 7.78310 6.11442 0.001953 -0.003132 -0.001178
6.50646 9.70059 10.17594 0.000158 -0.002681 0.000184
0.74887 7.78477 7.51168 0.001626 -0.004269 -0.000939
0.75789 9.75766 8.79945 0.000065 -0.006555 0.005258
6.50900 13.59051 10.28675 -0.012839 -0.004190 -0.028735
0.74926 13.68388 8.91937 0.024996 0.200568 -0.140663
6.51139 11.74753 6.10035 -0.000305 0.006410 -0.004648
6.46859 5.77660 10.21733 0.001516 0.003869 -0.006742
0.75625 11.74897 7.51023 -0.003589 0.020973 0.023810
0.72120 5.79619 8.83247 0.003012 0.001994 0.002363
2.66347 7.76533 0.68757 -0.000162 -0.001601 -0.003231
2.66988 9.74473 4.81589 -0.001161 0.006829 0.002050
4.58003 7.76366 2.09154 0.002004 -0.001624 0.001799
4.58617 9.69396 3.44306 -0.000901 -0.004144 0.004062
2.72319 13.65078 4.69496 0.018159 0.088671 0.048765
4.63900 13.59714 3.32856 -0.012588 -0.013059 0.024862
2.67198 11.59475 0.71055 -0.000306 0.003006 -0.004437
2.63869 5.79307 4.78956 0.001861 0.004650 -0.004649
4.59376 11.59688 2.08662 0.004536 -0.004055 -0.007676
4.55394 5.77556 3.40270 0.001589 0.006260 0.004639
2.66513 7.77978 6.11494 0.002129 -0.001749 -0.003256
2.67006 9.69990 10.17811 -0.001752 -0.000571 0.004223
4.58069 7.78473 7.51307 0.002062 -0.000918 0.004579
4.58836 9.75498 8.80617 -0.000075 0.003532 -0.001468
2.66277 13.58740 10.29577 -0.006784 -0.008171 -0.017118
4.57468 13.65255 8.93375 -0.017347 0.022198 -0.024413
2.67601 11.73118 6.10940 -0.004326 0.027907 -0.006944
2.63584 5.77562 10.21805 0.002273 0.002920 -0.006337
4.59483 11.74040 7.50600 0.001733 0.013314 0.020393
4.55235 5.79602 8.83381 -0.000371 0.001748 0.004698
4.62958 16.67474 8.02793 0.060526 -0.214490 0.057159
2.78324 15.02574 5.61883 0.022795 0.077869 -0.078553
0.85467 14.92969 2.30738 -0.004017 0.017694 -0.013838
2.55406 4.49840 5.86940 0.004340 -0.001914 0.005280
0.63714 4.47142 2.34150 0.003357 -0.003309 -0.006225
2.76371 14.90612 0.49798 -0.004269 0.014964 0.029654
0.85294 15.09810 8.04799 0.145980 -0.262364 0.074549
2.55261 4.46822 0.44540 0.002736 -0.003114 0.004662
0.63861 4.50453 7.74878 0.003452 -0.003841 -0.006139
6.45550 15.08880 5.60272 0.018647 0.016460 -0.001423
4.70322 14.90918 2.27766 -0.009226 0.020191 -0.006968
6.38563 4.50250 5.87183 0.003414 -0.002708 0.004082
4.47022 4.46670 2.33959 0.002787 0.000118 -0.003357
6.60654 14.91872 0.47992 -0.021501 0.025322 0.039919
4.52999 15.04792 8.04770 0.018965 -0.000496 0.035984
6.38617 4.46960 0.44531 0.002675 -0.001383 0.004166
4.46951 4.50529 7.74922 0.003879 -0.004257 -0.005287
0.09024 15.02054 1.65370 -0.000100 -0.001650 0.002468
7.14642 4.42008 6.52437 -0.000632 -0.002002 -0.003477
1.39586 4.38353 1.68930 -0.000270 -0.000671 0.000488
2.00117 15.02185 1.15010 0.014513 -0.002761 -0.014108
0.13263 15.75344 8.00540 -0.169868 0.040046 0.065386
7.14381 4.38517 1.09958 -0.000004 -0.000890 -0.003928
1.39972 4.42022 7.09721 -0.000486 -0.001982 0.001624
7.20145 15.72344 5.62301 -0.015319 -0.015271 -0.021059
3.92703 15.01346 1.63805 0.005099 -0.001911 0.012938
3.31405 4.41577 6.52254 0.001310 -0.000367 -0.003019
5.22810 4.38061 1.68592 -0.000572 0.000544 0.004215
5.83977 15.01992 1.13432 0.015185 0.008599 -0.013102
3.31159 4.38129 1.09758 -0.000768 -0.000511 -0.001620
5.23071 4.42243 7.09737 0.000289 -0.002725 0.002166
3.51127 18.38625 6.93942 0.052102 -0.490683 -0.026963
3.61193 17.33450 6.86159 -0.143190 0.572138 -0.016227
6.19045 17.02274 7.81528 0.052911 0.022615 0.009700
2.99705 17.22335 4.19396 0.071569 0.069485 -0.118509
4.30521 17.24795 9.48108 -0.002509 0.036381 0.039007
1.09172 16.98288 5.82964 0.014930 0.030488 -0.047700
3.22359 20.09033 7.24348 0.103653 -0.017536 -0.106524
4.43594 20.15489 6.13384 -0.066394 0.066011 0.069982
-----------------------------------------------------------------------------------
total drift: -0.027879 -0.048031 -0.019269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4067316616 eV
energy without entropy= -444.3878134855 energy(sigma->0) = -444.40042560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.954 0.483 2.065
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 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.704 0.921 0.160 1.786
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.783
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
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 0.929 0.152 1.791
37 0.704 0.917 0.165 1.786
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.149 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.487 2.072
43 1.236 2.970 0.005 4.211
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 1.244 2.942 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
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 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.931 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 0.148 0.006 0.000 0.154
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 0.140 0.004 0.000 0.144
74 0.959 2.260 0.008 3.227
75 1.472 3.755 0.005 5.231
76 1.474 3.752 0.006 5.232
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 0.003 5.052
--------------------------------------------------
tot 61.82 110.38 5.00 177.20
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 782.417
User time (sec): 780.673
System time (sec): 1.744
Elapsed time (sec): 782.545
Maximum memory used (kb): 1575020.
Average memory used (kb): N/A
Minor page faults: 165935
Major page faults: 0
Voluntary context switches: 8578