iterations/neb0_image03_iter72_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 2024.09.20 00:18:10
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 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 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 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 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 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.64 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.36 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 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 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.125 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.528- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.439 0.726 0.650- 74 1.07
74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68
75 0.797 0.675 0.718- 42 1.61
76 0.367 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.457 0.786 0.637-
80 0.581 0.765 0.514-
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)
0.848446670 0.307288950 0.063089360
0.848734030 0.385247210 0.444891250
0.098433830 0.307129450 0.193171420
0.098476460 0.383329030 0.318130490
0.855942300 0.540927280 0.436857400
0.103612830 0.537482890 0.307650150
0.850482380 0.458895810 0.064623940
0.845254200 0.229363080 0.442150240
0.099613200 0.458430380 0.193102000
0.095151700 0.228632820 0.314026560
0.331296540 0.657282160 0.528682040
0.848994950 0.307747840 0.564632160
0.849476360 0.383874840 0.939076930
0.099046220 0.308353850 0.693812880
0.099446530 0.386525110 0.812325170
0.851150460 0.537805130 0.949174520
0.102258250 0.541557050 0.824858410
0.849972360 0.463946420 0.562887070
0.845211000 0.228575430 0.942595030
0.099050980 0.465350580 0.693559030
0.095330030 0.229507200 0.814768700
0.348370290 0.307080040 0.063071570
0.348949990 0.385357990 0.444347950
0.598347770 0.307294970 0.193226370
0.599253930 0.383630470 0.317892350
0.354069860 0.540148680 0.434722010
0.606092260 0.538397450 0.309043360
0.350791330 0.457993490 0.067195000
0.345209760 0.229333490 0.442002570
0.601928160 0.459047530 0.193695700
0.595231910 0.228712230 0.314032260
0.348657600 0.307795620 0.564247700
0.349220460 0.383662350 0.939395770
0.598660980 0.307914660 0.693418100
0.599255280 0.385775240 0.812518160
0.350882220 0.536562980 0.952280050
0.598725330 0.539696560 0.824149910
0.348980180 0.463875390 0.563274240
0.345172520 0.228476430 0.942697610
0.599564900 0.464114910 0.692711940
0.595121290 0.229271370 0.814755640
0.596801770 0.658807420 0.743205130
0.354403550 0.593142190 0.522103810
0.110769890 0.589764290 0.211865730
0.334224080 0.178035260 0.541141490
0.083972750 0.176913220 0.216063690
0.363127010 0.588793850 0.047755240
0.125201920 0.598770360 0.754123190
0.334086740 0.176892840 0.041030260
0.084284340 0.178604340 0.714543560
0.853805270 0.593333480 0.527597940
0.614442440 0.590151290 0.212120880
0.834096480 0.178082620 0.541337350
0.584253720 0.177007050 0.216008820
0.861758350 0.590078140 0.044873660
0.593571210 0.594397390 0.743382650
0.834144550 0.176974540 0.040908360
0.584220220 0.178290350 0.714743760
0.011088400 0.593432830 0.151319260
0.933323570 0.174771150 0.601515840
0.182890090 0.173354700 0.155865730
0.262313570 0.593867570 0.106459280
0.026479760 0.622261690 0.736078470
0.933039440 0.173445110 0.101151680
0.183644100 0.175048950 0.654535840
0.938056870 0.622391080 0.518066240
0.513199320 0.594094940 0.152922320
0.433451740 0.174549730 0.601235230
0.683134750 0.173513710 0.155740580
0.761574940 0.594314490 0.104805980
0.433029470 0.173442500 0.101258070
0.683522280 0.174907710 0.654624940
0.438556520 0.725598840 0.649960900
0.448028750 0.683380800 0.644510410
0.797191900 0.674824580 0.718013620
0.366717580 0.679628540 0.393107520
0.560432910 0.679369890 0.880290630
0.123882070 0.667918840 0.546278970
0.456557920 0.786230780 0.637164290
0.580895040 0.764652860 0.513797010
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)
0.84844667 0.30728895 0.06308936
0.84873403 0.38524721 0.44489125
0.09843383 0.30712945 0.19317142
0.09847646 0.38332903 0.31813049
0.85594230 0.54092728 0.43685740
0.10361283 0.53748289 0.30765015
0.85048238 0.45889581 0.06462394
0.84525420 0.22936308 0.44215024
0.09961320 0.45843038 0.19310200
0.09515170 0.22863282 0.31402656
0.33129654 0.65728216 0.52868204
0.84899495 0.30774784 0.56463216
0.84947636 0.38387484 0.93907693
0.09904622 0.30835385 0.69381288
0.09944653 0.38652511 0.81232517
0.85115046 0.53780513 0.94917452
0.10225825 0.54155705 0.82485841
0.84997236 0.46394642 0.56288707
0.84521100 0.22857543 0.94259503
0.09905098 0.46535058 0.69355903
0.09533003 0.22950720 0.81476870
0.34837029 0.30708004 0.06307157
0.34894999 0.38535799 0.44434795
0.59834777 0.30729497 0.19322637
0.59925393 0.38363047 0.31789235
0.35406986 0.54014868 0.43472201
0.60609226 0.53839745 0.30904336
0.35079133 0.45799349 0.06719500
0.34520976 0.22933349 0.44200257
0.60192816 0.45904753 0.19369570
0.59523191 0.22871223 0.31403226
0.34865760 0.30779562 0.56424770
0.34922046 0.38366235 0.93939577
0.59866098 0.30791466 0.69341810
0.59925528 0.38577524 0.81251816
0.35088222 0.53656298 0.95228005
0.59872533 0.53969656 0.82414991
0.34898018 0.46387539 0.56327424
0.34517252 0.22847643 0.94269761
0.59956490 0.46411491 0.69271194
0.59512129 0.22927137 0.81475564
0.59680177 0.65880742 0.74320513
0.35440355 0.59314219 0.52210381
0.11076989 0.58976429 0.21186573
0.33422408 0.17803526 0.54114149
0.08397275 0.17691322 0.21606369
0.36312701 0.58879385 0.04775524
0.12520192 0.59877036 0.75412319
0.33408674 0.17689284 0.04103026
0.08428434 0.17860434 0.71454356
0.85380527 0.59333348 0.52759794
0.61444244 0.59015129 0.21212088
0.83409648 0.17808262 0.54133735
0.58425372 0.17700705 0.21600882
0.86175835 0.59007814 0.04487366
0.59357121 0.59439739 0.74338265
0.83414455 0.17697454 0.04090836
0.58422022 0.17829035 0.71474376
0.01108840 0.59343283 0.15131926
0.93332357 0.17477115 0.60151584
0.18289009 0.17335470 0.15586573
0.26231357 0.59386757 0.10645928
0.02647976 0.62226169 0.73607847
0.93303944 0.17344511 0.10115168
0.18364410 0.17504895 0.65453584
0.93805687 0.62239108 0.51806624
0.51319932 0.59409494 0.15292232
0.43345174 0.17454973 0.60123523
0.68313475 0.17351371 0.15574058
0.76157494 0.59431449 0.10480598
0.43302947 0.17344250 0.10125807
0.68352228 0.17490771 0.65462494
0.43855652 0.72559884 0.64996090
0.44802875 0.68338080 0.64451041
0.79719190 0.67482458 0.71801362
0.36671758 0.67962854 0.39310752
0.56043291 0.67936989 0.88029063
0.12388207 0.66791884 0.54627897
0.45655792 0.78623078 0.63716429
0.58089504 0.76465286 0.51379701
position of ions in cartesian coordinates (Angst):
6.50173168 7.78246141 0.68371580
6.50393375 9.75684789 4.82140215
0.75430828 7.77842188 2.09344890
0.75463496 9.70826768 3.44766283
6.55917144 13.69963248 4.73433723
0.79399548 13.61239917 3.33408466
6.51733153 11.62208706 0.70034644
6.47726746 5.80889524 4.79169711
0.76334591 11.61029949 2.09269658
0.72915699 5.79040053 3.40318748
2.53875852 16.64645944 5.72946472
6.50593320 7.79408335 6.11906552
6.50962229 9.72209097 10.17702085
0.75900109 7.80943128 7.51903057
0.76206870 9.78921224 8.80337907
6.52245109 13.62056028 10.28645106
0.78361520 13.71558216 8.93920505
6.51342319 11.74999982 6.10015353
6.47693641 5.78894706 10.21514741
0.75903756 11.78556186 7.51627953
0.73052355 5.81254525 8.82986024
2.66959637 7.77717051 0.68352300
2.67403867 9.75965353 4.81551426
4.58519880 7.78261387 2.09404441
4.59214279 9.71590201 3.44508205
2.71327274 13.67991350 4.71119545
4.64454560 13.63556150 3.34918324
2.68814904 11.59923473 0.72820969
2.64537691 5.80814583 4.79009677
4.61263568 11.62592955 2.09913066
4.56132165 5.79241168 3.40324925
2.67179805 7.79529343 6.11489903
2.67611131 9.71670941 10.18047620
4.58759896 7.79830826 7.51475224
4.59215314 9.77022088 8.80547055
2.68884554 13.58910134 10.32010649
4.58809208 13.66846302 8.93152685
2.67427002 11.74820090 6.10434939
2.64509154 5.78643976 10.21625910
4.59452579 11.75426703 7.50709940
4.56047396 5.80657257 8.82971871
4.57335164 16.68508848 8.05430723
2.71582984 15.02203773 5.65817474
0.84884074 14.93648836 2.29604400
2.56119255 4.50895660 5.86449102
0.64349158 4.48053959 2.34153839
2.78267859 14.91191080 0.51753595
0.95943483 15.16457789 8.17262908
2.56014010 4.48002344 0.44465560
0.64587933 4.52336924 7.74369434
6.54279516 15.02688238 5.71771605
4.70853386 14.94628960 2.29880913
6.39176474 4.51015605 5.86661361
4.47719468 4.48291595 2.34094374
6.60374041 14.94443699 0.48630752
4.54859554 15.05382718 8.05623106
6.39213310 4.48209259 0.44333453
4.47693797 4.51541706 7.74586396
0.08497152 15.02939854 1.63988616
7.15215185 4.42628910 6.51878355
1.40150505 4.39041580 1.68915744
2.01013512 15.04040885 1.15372690
0.20291705 15.75952401 7.97707376
7.14997453 4.39270554 1.09620706
1.40728310 4.43332472 7.09337508
7.18842360 15.76280097 5.61441854
3.93269771 15.04616727 1.65725894
3.32158403 4.42068137 6.51574251
5.23492990 4.39444292 1.68780116
5.83602492 15.05172764 1.13580965
3.31834813 4.39263944 1.09736003
5.23789958 4.42974765 7.09434068
3.36070247 18.37666134 7.04379526
3.43328911 17.30743882 6.98472689
6.10896125 17.09074228 7.78130028
2.81019349 17.21240833 4.26020840
4.29465343 17.20585771 9.53993843
0.94932069 16.91584613 5.92016723
3.49864900 19.91223798 6.90511507
4.45145678 19.36575126 5.56815178
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2361
Maximum index for augmentation-charges 4210 (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 : 1696
total energy-change (2. order) : 0.2098369E+04 (-0.1159933E+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 = 22488.05152418
-Hartree energ DENC = -36671.33170040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75017362
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01116189
eigenvalues EBANDS = -528.19953670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.36897549 eV
energy without entropy = 2098.35781360 energy(sigma->0) = 2098.36525486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237075E+04 (-0.2146299E+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 = 22488.05152418
-Hartree energ DENC = -36671.33170040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75017362
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00431775
eigenvalues EBANDS = -2765.26734878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.70568074 eV
energy without entropy = -138.70999849 energy(sigma->0) = -138.70711999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3247405E+03 (-0.3192862E+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 = 22488.05152418
-Hartree energ DENC = -36671.33170040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75017362
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03186156
eigenvalues EBANDS = -3089.97163268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.44614395 eV
energy without entropy = -463.41428238 energy(sigma->0) = -463.43552342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1314265E+02 (-0.1309770E+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 = 22488.05152418
-Hartree energ DENC = -36671.33170040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75017362
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03000658
eigenvalues EBANDS = -3103.11613447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.58879076 eV
energy without entropy = -476.55878418 energy(sigma->0) = -476.57878856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4511230E+00 (-0.4509184E+00)
number of electron 325.9999904 magnetization
augmentation part 12.3321055 magnetization
Broyden mixing:
rms(total) = 0.43300E+01 rms(broyden)= 0.43269E+01
rms(prec ) = 0.45322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -36671.33170040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75017362
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996360
eigenvalues EBANDS = -3103.56730049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.03991380 eV
energy without entropy = -477.00995020 energy(sigma->0) = -477.02992593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2297444E+02 (-0.1488632E+02)
number of electron 325.9999948 magnetization
augmentation part 7.8878977 magnetization
Broyden mixing:
rms(total) = 0.41712E+01 rms(broyden)= 0.41692E+01
rms(prec ) = 0.45757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37062.47985309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.90287434
PAW double counting = 19960.45407001 -19291.99350385
entropy T*S EENTRO = 0.01896611
eigenvalues EBANDS = -2709.90142227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.06547037 eV
energy without entropy = -454.08443649 energy(sigma->0) = -454.07179241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6327560E+00 (-0.8143251E+01)
number of electron 325.9999924 magnetization
augmentation part 9.6089471 magnetization
Broyden mixing:
rms(total) = 0.21907E+01 rms(broyden)= 0.21877E+01
rms(prec ) = 0.23286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
1.1598 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37096.20129876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43382532
PAW double counting = 23503.98237090 -22833.57994098
entropy T*S EENTRO = -0.02066851
eigenvalues EBANDS = -2675.98040077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.43271441 eV
energy without entropy = -453.41204590 energy(sigma->0) = -453.42582491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6655787E+01 (-0.9854194E+00)
number of electron 325.9999926 magnetization
augmentation part 9.6540677 magnetization
Broyden mixing:
rms(total) = 0.13628E+01 rms(broyden)= 0.13626E+01
rms(prec ) = 0.14990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
0.4002 0.9469 1.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37145.05172924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26703390
PAW double counting = 29056.04893365 -28386.61511592
entropy T*S EENTRO = -0.01502563
eigenvalues EBANDS = -2624.34442211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.77692696 eV
energy without entropy = -446.76190133 energy(sigma->0) = -446.77191841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5116859E+00 (-0.2900690E+01)
number of electron 325.9999933 magnetization
augmentation part 8.8337180 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.12433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.9568 0.9648 0.3836 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37172.20567293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58885189
PAW double counting = 34784.75218650 -34116.47846410
entropy T*S EENTRO = 0.04951233
eigenvalues EBANDS = -2602.92842492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28861284 eV
energy without entropy = -447.33812517 energy(sigma->0) = -447.30511695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8100478E+00 (-0.3226723E+00)
number of electron 325.9999937 magnetization
augmentation part 8.7955212 magnetization
Broyden mixing:
rms(total) = 0.10949E+01 rms(broyden)= 0.10944E+01
rms(prec ) = 0.11526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
1.8703 0.9624 0.4012 0.5556 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37172.74220621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61172810
PAW double counting = 34887.38657940 -34218.85140109
entropy T*S EENTRO = 0.02651629
eigenvalues EBANDS = -2601.84317988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.47856500 eV
energy without entropy = -446.50508129 energy(sigma->0) = -446.48740376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9589918E+00 (-0.6541019E-01)
number of electron 325.9999932 magnetization
augmentation part 8.8652723 magnetization
Broyden mixing:
rms(total) = 0.89889E+00 rms(broyden)= 0.89859E+00
rms(prec ) = 0.95177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
1.4137 1.4137 1.4283 0.8650 0.4384 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37171.85803570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24024623
PAW double counting = 34421.39996357 -33752.44468433
entropy T*S EENTRO = 0.00733556
eigenvalues EBANDS = -2601.79779693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51957321 eV
energy without entropy = -445.52690877 energy(sigma->0) = -445.52201840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1981809E+00 (-0.4427242E+00)
number of electron 325.9999927 magnetization
augmentation part 9.6794267 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11792E+01
rms(prec ) = 0.13064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
2.2529 0.8638 0.8638 0.9925 0.9925 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37179.66594636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44381631
PAW double counting = 33451.60637572 -32781.76483234
entropy T*S EENTRO = -0.01000301
eigenvalues EBANDS = -2593.86420105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32139233 eV
energy without entropy = -445.31138932 energy(sigma->0) = -445.31805800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8989177E+00 (-0.1268810E+00)
number of electron 325.9999939 magnetization
augmentation part 8.9663097 magnetization
Broyden mixing:
rms(total) = 0.52690E+00 rms(broyden)= 0.51006E+00
rms(prec ) = 0.55785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
2.3520 0.9892 0.9892 0.8153 0.8153 0.4249 0.4249 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37180.09007323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97395462
PAW double counting = 34671.67923836 -34002.16573626
entropy T*S EENTRO = 0.01476898
eigenvalues EBANDS = -2593.76802548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42247463 eV
energy without entropy = -444.43724362 energy(sigma->0) = -444.42739763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1692755E+00 (-0.2563499E-01)
number of electron 325.9999937 magnetization
augmentation part 9.0103999 magnetization
Broyden mixing:
rms(total) = 0.32459E+00 rms(broyden)= 0.32442E+00
rms(prec ) = 0.35587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.2933 1.3141 1.3141 0.9839 0.5928 0.5928 0.6057 0.3857 0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37183.74337528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98145636
PAW double counting = 34689.31040609 -34019.77021967
entropy T*S EENTRO = -0.02236962
eigenvalues EBANDS = -2589.94249537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25319910 eV
energy without entropy = -444.23082948 energy(sigma->0) = -444.24574256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4276503E-01 (-0.8133456E-01)
number of electron 325.9999933 magnetization
augmentation part 9.2593131 magnetization
Broyden mixing:
rms(total) = 0.25327E+00 rms(broyden)= 0.24797E+00
rms(prec ) = 0.27226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
2.4230 1.5927 1.5927 1.0174 1.0174 0.7634 0.5434 0.5434 0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37187.85762511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88736346
PAW double counting = 34622.92319560 -33953.28109791
entropy T*S EENTRO = -0.05804225
eigenvalues EBANDS = -2585.75762625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21043407 eV
energy without entropy = -444.15239182 energy(sigma->0) = -444.19108666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4583626E-01 (-0.1758675E-01)
number of electron 325.9999936 magnetization
augmentation part 9.0637955 magnetization
Broyden mixing:
rms(total) = 0.22443E+00 rms(broyden)= 0.22182E+00
rms(prec ) = 0.24382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
2.5469 1.5469 1.5469 1.1310 1.1310 0.7115 0.7115 0.5161 0.5161 0.3911
0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37192.09613096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18690159
PAW double counting = 34848.65520656 -34179.10166056
entropy T*S EENTRO = -0.02377240
eigenvalues EBANDS = -2581.81021296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25627034 eV
energy without entropy = -444.23249794 energy(sigma->0) = -444.24834620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4068516E-01 (-0.1493458E-01)
number of electron 325.9999935 magnetization
augmentation part 9.1427096 magnetization
Broyden mixing:
rms(total) = 0.38726E-01 rms(broyden)= 0.36446E-01
rms(prec ) = 0.38800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.4265 1.8717 1.2626 1.2626 1.3388 0.8344 0.6616 0.6616 0.5161 0.5161
0.3911 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37195.26618428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23851434
PAW double counting = 34852.80480412 -34183.21603585
entropy T*S EENTRO = -0.02883634
eigenvalues EBANDS = -2578.68124556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21558518 eV
energy without entropy = -444.18674884 energy(sigma->0) = -444.20597306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1343874E-01 (-0.6336808E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1574825 magnetization
Broyden mixing:
rms(total) = 0.24054E-01 rms(broyden)= 0.23597E-01
rms(prec ) = 0.26119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
2.8337 2.2970 1.2641 1.2641 1.2997 0.8509 0.8509 0.7477 0.7477 0.5145
0.5145 0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37196.19119578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24336404
PAW double counting = 34841.22064358 -34171.62291030
entropy T*S EENTRO = -0.03227689
eigenvalues EBANDS = -2577.78004695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22902391 eV
energy without entropy = -444.19674703 energy(sigma->0) = -444.21826495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3719068E-02 (-0.1978282E-03)
number of electron 325.9999935 magnetization
augmentation part 9.1451192 magnetization
Broyden mixing:
rms(total) = 0.17736E-01 rms(broyden)= 0.17674E-01
rms(prec ) = 0.19351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
2.5736 1.9728 1.5121 1.5121 1.2416 1.2416 1.0785 0.7040 0.7040 0.7512
0.5109 0.5109 0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37197.63831972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29667051
PAW double counting = 34865.99599255 -34196.41313417
entropy T*S EENTRO = -0.02796271
eigenvalues EBANDS = -2576.37938783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23274298 eV
energy without entropy = -444.20478027 energy(sigma->0) = -444.22342208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5015655E-03 (-0.7275920E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1564776 magnetization
Broyden mixing:
rms(total) = 0.11519E-01 rms(broyden)= 0.11348E-01
rms(prec ) = 0.12850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.7613 2.2389 2.2389 1.3312 1.3312 1.0444 1.0444 0.7256 0.7256 0.7320
0.7320 0.5120 0.5120 0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37197.80861991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28595014
PAW double counting = 34856.04914817 -34186.46898610
entropy T*S EENTRO = -0.03130856
eigenvalues EBANDS = -2576.19282667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23324455 eV
energy without entropy = -444.20193599 energy(sigma->0) = -444.22280836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1655985E-02 (-0.5643944E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1450932 magnetization
Broyden mixing:
rms(total) = 0.18051E-01 rms(broyden)= 0.17905E-01
rms(prec ) = 0.19788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.9349 2.1784 2.1784 1.3539 1.3539 1.0293 1.0293 0.9335 0.9335 0.7781
0.7011 0.7011 0.5117 0.5117 0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37198.65570757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31658353
PAW double counting = 34877.57064000 -34208.00613551
entropy T*S EENTRO = -0.02693203
eigenvalues EBANDS = -2575.36674734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23490053 eV
energy without entropy = -444.20796850 energy(sigma->0) = -444.22592319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9436544E-03 (-0.2634246E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1620029 magnetization
Broyden mixing:
rms(total) = 0.22212E-01 rms(broyden)= 0.21930E-01
rms(prec ) = 0.24403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.8534 2.2409 1.8404 1.8404 1.3473 1.3473 1.0929 1.0929 0.8346 0.8346
0.7190 0.7190 0.5122 0.5122 0.3910 0.3910 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37199.31660749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31670335
PAW double counting = 34874.32363407 -34204.76008797
entropy T*S EENTRO = -0.03316934
eigenvalues EBANDS = -2574.69971520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23584419 eV
energy without entropy = -444.20267485 energy(sigma->0) = -444.22478774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5684792E-03 (-0.1736361E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1641291 magnetization
Broyden mixing:
rms(total) = 0.26412E-01 rms(broyden)= 0.26390E-01
rms(prec ) = 0.29236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
3.5252 2.3432 2.1634 2.1634 1.4013 1.4013 0.9893 0.9893 0.3910 0.3910
0.5122 0.5122 0.8022 0.8022 0.7175 0.7175 0.7561 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37199.69711045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31761718
PAW double counting = 34875.49610508 -34205.93496452
entropy T*S EENTRO = -0.03378677
eigenvalues EBANDS = -2574.31767157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23641267 eV
energy without entropy = -444.20262589 energy(sigma->0) = -444.22515041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3695150E-03 (-0.2578574E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1503835 magnetization
Broyden mixing:
rms(total) = 0.51286E-02 rms(broyden)= 0.42820E-02
rms(prec ) = 0.47362E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
4.1402 2.4479 2.2025 2.2025 1.3983 1.3983 0.8931 0.8931 0.9294 0.9294
0.3910 0.3910 0.5122 0.5122 0.7082 0.7082 0.8184 0.8184 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.50165597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33901725
PAW double counting = 34891.70404687 -34222.15481118
entropy T*S EENTRO = -0.02891994
eigenvalues EBANDS = -2573.52785760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23678218 eV
energy without entropy = -444.20786224 energy(sigma->0) = -444.22714220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8286741E-03 (-0.1125333E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1484953 magnetization
Broyden mixing:
rms(total) = 0.77715E-02 rms(broyden)= 0.77232E-02
rms(prec ) = 0.84844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
4.2120 2.5123 2.2062 2.2062 1.3871 1.3871 0.8714 0.8714 0.9387 0.9387
0.3910 0.3910 0.5121 0.5121 0.7778 0.7392 0.7829 0.7829 0.6903 0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.69480011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34110912
PAW double counting = 34893.63517695 -34224.08655015
entropy T*S EENTRO = -0.02844586
eigenvalues EBANDS = -2573.33749919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23761085 eV
energy without entropy = -444.20916500 energy(sigma->0) = -444.22812890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1005734E-03 (-0.1955736E-05)
number of electron 325.9999935 magnetization
augmentation part 9.1486053 magnetization
Broyden mixing:
rms(total) = 0.73770E-02 rms(broyden)= 0.73752E-02
rms(prec ) = 0.81263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
4.9773 2.8024 1.9199 1.9199 1.9007 1.4064 1.4064 0.9043 0.9043 0.9346
0.9346 1.0034 0.3910 0.3910 0.5122 0.5122 0.7113 0.7113 0.8342 0.7091
0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.72520760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33809143
PAW double counting = 34891.69372407 -34222.14283640
entropy T*S EENTRO = -0.02847351
eigenvalues EBANDS = -2573.30640782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23771143 eV
energy without entropy = -444.20923792 energy(sigma->0) = -444.22822026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.8716219E-04 (-0.1695913E-05)
number of electron 325.9999935 magnetization
augmentation part 9.1502954 magnetization
Broyden mixing:
rms(total) = 0.38996E-02 rms(broyden)= 0.38879E-02
rms(prec ) = 0.42901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
5.9474 2.7549 2.1888 2.1888 2.0732 1.4011 1.4011 1.1050 1.1050 0.9188
0.9188 0.3910 0.3910 0.5122 0.5122 0.8719 0.8719 0.7299 0.7079 0.7079
0.7646 0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.78327975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33432183
PAW double counting = 34888.49208058 -34218.93881968
entropy T*S EENTRO = -0.02898698
eigenvalues EBANDS = -2573.24651299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23779859 eV
energy without entropy = -444.20881162 energy(sigma->0) = -444.22813627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.8017885E-04 (-0.5373578E-06)
number of electron 325.9999935 magnetization
augmentation part 9.1505216 magnetization
Broyden mixing:
rms(total) = 0.35993E-02 rms(broyden)= 0.35986E-02
rms(prec ) = 0.39804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
6.6238 2.7609 2.2588 2.2326 2.2326 1.4675 1.4675 1.1447 1.1447 0.9354
0.9354 0.3910 0.3910 0.5122 0.5122 0.7109 0.7109 0.8594 0.8594 0.8781
0.8781 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.83987716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33360286
PAW double counting = 34887.03170575 -34217.47718388
entropy T*S EENTRO = -0.02901957
eigenvalues EBANDS = -2573.19050516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23787877 eV
energy without entropy = -444.20885919 energy(sigma->0) = -444.22820558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4031246E-04 (-0.5774039E-06)
number of electron 325.9999935 magnetization
augmentation part 9.1514035 magnetization
Broyden mixing:
rms(total) = 0.16915E-02 rms(broyden)= 0.16796E-02
rms(prec ) = 0.18566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
6.8594 2.7130 2.5071 2.5071 2.0503 1.5434 1.5434 1.2032 1.2032 0.9051
0.9051 0.5122 0.5122 0.3910 0.3910 0.9623 0.9623 0.7127 0.7127 0.8292
0.8292 0.7723 0.7748 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.87527644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33214674
PAW double counting = 34885.50350970 -34215.94764614
entropy T*S EENTRO = -0.02933577
eigenvalues EBANDS = -2573.15471556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23791908 eV
energy without entropy = -444.20858331 energy(sigma->0) = -444.22814049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2105452E-04 (-0.1739638E-06)
number of electron 325.9999935 magnetization
augmentation part 9.1519379 magnetization
Broyden mixing:
rms(total) = 0.52390E-03 rms(broyden)= 0.49889E-03
rms(prec ) = 0.54853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
6.9678 2.6973 2.6973 2.6645 2.1119 1.4936 1.4936 1.2708 1.2708 1.0984
1.0984 0.9079 0.9079 0.5122 0.5122 0.3910 0.3910 0.7115 0.7115 0.8110
0.8110 0.9335 0.7888 0.7888 0.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.88558922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33152978
PAW double counting = 34884.96684113 -34215.41068036
entropy T*S EENTRO = -0.02952937
eigenvalues EBANDS = -2573.14391049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23794014 eV
energy without entropy = -444.20841076 energy(sigma->0) = -444.22809701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1493690E-04 (-0.1032367E-06)
number of electron 325.9999935 magnetization
augmentation part 9.1525191 magnetization
Broyden mixing:
rms(total) = 0.81104E-03 rms(broyden)= 0.79610E-03
rms(prec ) = 0.88622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
7.3280 3.2283 2.6314 2.6314 2.3845 1.5997 1.5997 1.3185 1.3185 1.1871
1.1871 0.9241 0.9241 0.5122 0.5122 0.3910 0.3910 0.7113 0.7113 0.9610
0.9610 0.8089 0.8089 0.8190 0.8190 0.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.89453929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33097497
PAW double counting = 34884.36290018 -34214.80641402
entropy T*S EENTRO = -0.02972500
eigenvalues EBANDS = -2573.13455030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23795507 eV
energy without entropy = -444.20823007 energy(sigma->0) = -444.22804674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1230980E-04 (-0.6597463E-07)
number of electron 325.9999935 magnetization
augmentation part 9.1523488 magnetization
Broyden mixing:
rms(total) = 0.34655E-03 rms(broyden)= 0.34588E-03
rms(prec ) = 0.38247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
7.4357 3.5923 2.5480 2.5076 2.5076 1.4487 1.4487 1.3899 1.3899 1.1666
1.1666 1.1601 1.1601 0.9189 0.9189 0.3910 0.3910 0.5122 0.5122 0.7112
0.7112 0.8105 0.8105 0.8969 0.7998 0.7998 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.90772566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33094248
PAW double counting = 34884.31251581 -34214.75603306
entropy T*S EENTRO = -0.02964234
eigenvalues EBANDS = -2573.12142300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23796738 eV
energy without entropy = -444.20832505 energy(sigma->0) = -444.22808660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5117097E-05 (-0.2124852E-07)
number of electron 325.9999935 magnetization
augmentation part 9.1523488 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22488.05152418
-Hartree energ DENC = -37200.91728296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33101367
PAW double counting = 34884.39361624 -34214.83718923
entropy T*S EENTRO = -0.02962847
eigenvalues EBANDS = -2573.11190013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23797250 eV
energy without entropy = -444.20834403 energy(sigma->0) = -444.22809634
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6788 2 -89.7093 3 -89.6751 4 -89.6825 5 -89.8032
6 -89.8258 7 -89.5490 8 -90.0228 9 -89.5468 10 -90.0148
11 -90.4204 12 -89.6487 13 -89.6888 14 -89.6604 15 -89.7315
16 -89.7960 17 -89.7806 18 -89.6560 19 -90.0169 20 -89.6663
21 -90.0252 22 -89.6728 23 -89.7249 24 -89.6775 25 -89.6805
26 -89.9303 27 -89.8094 28 -89.5169 29 -90.0255 30 -89.5419
31 -90.0167 32 -89.6570 33 -89.6847 34 -89.6560 35 -89.7282
36 -89.7442 37 -89.9015 38 -89.6782 39 -90.0123 40 -89.6882
41 -90.0228 42 -90.3385 43 -76.5390 44 -76.6274 45 -76.8112
46 -76.8147 47 -76.5639 48 -76.3639 49 -76.8130 50 -76.8144
51 -76.3412 52 -76.5865 53 -76.8063 54 -76.8151 55 -76.6233
56 -76.4985 57 -76.8174 58 -76.8078 59 -39.8155 60 -40.1193
61 -40.1515 62 -39.7876 63 -40.2009 64 -40.1516 65 -40.1212
66 -40.1218 67 -39.7487 68 -40.1261 69 -40.1500 70 -39.7892
71 -40.1496 72 -40.1163 73 -37.9170 74 -68.0855 75 -80.6869
76 -80.4275 77 -80.4390 78 -80.9422 79 -79.4366 80 -79.0148
E-fermi : -0.6963 XC(G=0): -5.5515 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1995 2.00000
2 -25.0130 2.00000
3 -24.4916 2.00000
4 -24.4451 2.00000
5 -23.1670 2.00000
6 -21.5500 2.00000
7 -21.5067 2.00000
8 -21.4131 2.00000
9 -21.0194 2.00000
10 -21.0193 2.00000
11 -21.0159 2.00000
12 -21.0131 2.00000
13 -20.8287 2.00000
14 -20.8176 2.00000
15 -20.7323 2.00000
16 -20.6996 2.00000
17 -20.6204 2.00000
18 -20.5882 2.00000
19 -20.5805 2.00000
20 -20.5486 2.00000
21 -20.5191 2.00000
22 -20.2575 2.00000
23 -16.1204 2.00000
24 -12.1915 2.00000
25 -11.5138 2.00000
26 -11.1967 2.00000
27 -11.1156 2.00000
28 -10.7817 2.00000
29 -10.7764 2.00000
30 -10.5634 2.00000
31 -10.4719 2.00000
32 -10.2835 2.00000
33 -10.2477 2.00000
34 -10.1547 2.00000
35 -10.1381 2.00000
36 -10.0568 2.00000
37 -10.0419 2.00000
38 -9.9103 2.00000
39 -9.8854 2.00000
40 -9.8670 2.00000
41 -9.5682 2.00000
42 -9.5291 2.00000
43 -9.4693 2.00000
44 -9.4574 2.00000
45 -9.3278 2.00000
46 -9.2015 2.00000
47 -9.1299 2.00000
48 -8.9968 2.00000
49 -8.9102 2.00000
50 -8.7280 2.00000
51 -8.6805 2.00000
52 -8.5481 2.00000
53 -8.5058 2.00000
54 -8.3064 2.00000
55 -8.1884 2.00000
56 -8.0109 2.00000
57 -7.9422 2.00000
58 -7.8192 2.00000
59 -7.6490 2.00000
60 -7.6277 2.00000
61 -7.5189 2.00000
62 -7.4741 2.00000
63 -7.4176 2.00000
64 -7.4145 2.00000
65 -7.0052 2.00000
66 -6.9672 2.00000
67 -6.9250 2.00000
68 -6.8994 2.00000
69 -6.8322 2.00000
70 -6.7950 2.00000
71 -6.7394 2.00000
72 -6.7271 2.00000
73 -6.6512 2.00000
74 -6.6274 2.00000
75 -6.5774 2.00000
76 -6.4976 2.00000
77 -6.3700 2.00000
78 -6.2255 2.00000
79 -6.1542 2.00000
80 -6.0853 2.00000
81 -5.8932 2.00000
82 -5.7504 2.00000
83 -5.6742 2.00000
84 -5.6492 2.00000
85 -5.6112 2.00000
86 -5.5677 2.00000
87 -5.5425 2.00000
88 -5.5369 2.00000
89 -5.4944 2.00000
90 -5.4163 2.00000
91 -5.4035 2.00000
92 -5.2272 2.00000
93 -5.2175 2.00000
94 -5.0878 2.00000
95 -5.0181 2.00000
96 -4.9268 2.00000
97 -4.8565 2.00000
98 -4.8443 2.00000
99 -4.8356 2.00000
100 -4.8321 2.00000
101 -4.7341 2.00000
102 -4.6682 2.00000
103 -4.6249 2.00000
104 -4.5849 2.00000
105 -4.5487 2.00000
106 -4.5290 2.00000
107 -4.4830 2.00000
108 -4.4673 2.00000
109 -4.4363 2.00000
110 -4.4005 2.00000
111 -4.3875 2.00000
112 -4.3466 2.00000
113 -4.2852 2.00000
114 -4.2654 2.00000
115 -4.2477 2.00000
116 -4.2100 2.00000
117 -4.1064 2.00000
118 -4.0431 2.00000
119 -3.9645 2.00000
120 -3.9603 2.00000
121 -3.9225 2.00000
122 -3.9139 2.00000
123 -3.8330 2.00000
124 -3.6129 2.00000
125 -3.5876 2.00000
126 -3.5772 2.00000
127 -3.5548 2.00000
128 -3.5371 2.00000
129 -3.4499 2.00000
130 -3.3841 2.00000
131 -3.3744 2.00000
132 -3.3256 2.00000
133 -3.3159 2.00000
134 -3.2843 2.00000
135 -3.2527 2.00000
136 -3.0248 2.00000
137 -2.9852 2.00000
138 -2.4907 2.00000
139 -2.4652 2.00000
140 -2.4009 2.00000
141 -2.3511 2.00000
142 -2.2859 2.00000
143 -2.1642 2.00000
144 -2.1616 2.00000
145 -2.1516 2.00000
146 -2.1198 2.00000
147 -2.0788 2.00000
148 -2.0763 2.00000
149 -2.0499 2.00000
150 -2.0011 2.00000
151 -1.9864 2.00000
152 -1.9644 2.00000
153 -1.9046 2.00000
154 -1.7958 2.00000
155 -1.7770 2.00000
156 -1.7101 2.00000
157 -1.6336 2.00000
158 -1.5849 2.00000
159 -1.4823 2.00000
160 -1.2816 2.00028
161 -1.0306 2.03960
162 -0.8058 1.79000
163 -0.6420 0.55861
164 -0.4884 -0.05751
165 0.4762 -0.00000
166 0.7967 -0.00000
167 0.8011 -0.00000
168 0.8707 -0.00000
169 0.8727 -0.00000
170 0.8804 -0.00000
171 1.0524 -0.00000
172 1.0772 -0.00000
173 1.1120 -0.00000
174 1.1654 -0.00000
175 1.2214 -0.00000
176 1.3737 -0.00000
177 1.3891 -0.00000
178 1.5364 -0.00000
179 1.7214 -0.00000
180 1.7453 -0.00000
181 1.8647 -0.00000
182 1.8676 -0.00000
183 2.2298 -0.00000
184 2.2437 -0.00000
185 2.3111 -0.00000
186 2.3889 -0.00000
187 2.3959 -0.00000
188 2.4428 -0.00000
189 2.5642 -0.00000
190 2.6084 -0.00000
191 2.6305 -0.00000
192 2.6505 -0.00000
193 2.6789 -0.00000
194 2.7141 -0.00000
195 2.7212 -0.00000
196 2.9765 -0.00000
197 2.9817 -0.00000
198 3.0517 -0.00000
199 3.1499 -0.00000
200 3.3132 -0.00000
201 3.3412 -0.00000
202 3.3463 -0.00000
203 3.3626 -0.00000
204 3.3731 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1983 2.00000
2 -25.0131 2.00000
3 -24.4910 2.00000
4 -24.4446 2.00000
5 -23.1668 2.00000
6 -21.3930 2.00000
7 -21.3912 2.00000
8 -21.3598 2.00000
9 -21.3582 2.00000
10 -21.2543 2.00000
11 -21.2231 2.00000
12 -20.7312 2.00000
13 -20.7004 2.00000
14 -20.6994 2.00000
15 -20.6770 2.00000
16 -20.6605 2.00000
17 -20.6591 2.00000
18 -20.6582 2.00000
19 -20.5736 2.00000
20 -20.5503 2.00000
21 -20.4316 2.00000
22 -20.4016 2.00000
23 -16.1199 2.00000
24 -11.6638 2.00000
25 -11.6578 2.00000
26 -11.0505 2.00000
27 -11.0214 2.00000
28 -10.8247 2.00000
29 -10.7725 2.00000
30 -10.6602 2.00000
31 -10.6477 2.00000
32 -10.5928 2.00000
33 -10.4646 2.00000
34 -10.4041 2.00000
35 -10.3444 2.00000
36 -10.1966 2.00000
37 -10.1358 2.00000
38 -10.1172 2.00000
39 -10.0746 2.00000
40 -9.6198 2.00000
41 -9.5877 2.00000
42 -9.5109 2.00000
43 -9.4412 2.00000
44 -9.3934 2.00000
45 -9.3131 2.00000
46 -9.2322 2.00000
47 -9.2282 2.00000
48 -9.1801 2.00000
49 -9.1372 2.00000
50 -8.5695 2.00000
51 -8.5171 2.00000
52 -8.4873 2.00000
53 -8.2892 2.00000
54 -8.2845 2.00000
55 -8.2027 2.00000
56 -8.1186 2.00000
57 -7.9103 2.00000
58 -7.8557 2.00000
59 -7.6388 2.00000
60 -7.3809 2.00000
61 -7.3717 2.00000
62 -7.3221 2.00000
63 -7.3076 2.00000
64 -7.2094 2.00000
65 -7.1894 2.00000
66 -7.0320 2.00000
67 -6.8991 2.00000
68 -6.8231 2.00000
69 -6.7431 2.00000
70 -6.6928 2.00000
71 -6.5576 2.00000
72 -6.4746 2.00000
73 -6.4660 2.00000
74 -6.3529 2.00000
75 -6.2092 2.00000
76 -5.9631 2.00000
77 -5.8769 2.00000
78 -5.8402 2.00000
79 -5.7893 2.00000
80 -5.7462 2.00000
81 -5.7350 2.00000
82 -5.6851 2.00000
83 -5.6505 2.00000
84 -5.6009 2.00000
85 -5.5709 2.00000
86 -5.5249 2.00000
87 -5.4617 2.00000
88 -5.3872 2.00000
89 -5.2962 2.00000
90 -5.2795 2.00000
91 -5.2404 2.00000
92 -5.2143 2.00000
93 -5.1887 2.00000
94 -5.1644 2.00000
95 -5.1048 2.00000
96 -5.0336 2.00000
97 -4.9978 2.00000
98 -4.8577 2.00000
99 -4.8558 2.00000
100 -4.8307 2.00000
101 -4.8055 2.00000
102 -4.7893 2.00000
103 -4.7547 2.00000
104 -4.7331 2.00000
105 -4.7022 2.00000
106 -4.6830 2.00000
107 -4.5434 2.00000
108 -4.5270 2.00000
109 -4.4976 2.00000
110 -4.4175 2.00000
111 -4.4107 2.00000
112 -4.3600 2.00000
113 -4.3323 2.00000
114 -4.3152 2.00000
115 -4.2270 2.00000
116 -4.1809 2.00000
117 -4.1442 2.00000
118 -4.1207 2.00000
119 -4.0590 2.00000
120 -4.0267 2.00000
121 -3.9203 2.00000
122 -3.8926 2.00000
123 -3.8067 2.00000
124 -3.7840 2.00000
125 -3.7389 2.00000
126 -3.6847 2.00000
127 -3.6661 2.00000
128 -3.6505 2.00000
129 -3.5950 2.00000
130 -3.5213 2.00000
131 -3.4800 2.00000
132 -3.3859 2.00000
133 -3.2787 2.00000
134 -3.2377 2.00000
135 -3.1844 2.00000
136 -3.1679 2.00000
137 -3.0901 2.00000
138 -3.0864 2.00000
139 -2.9333 2.00000
140 -2.9145 2.00000
141 -2.9053 2.00000
142 -2.8585 2.00000
143 -2.7389 2.00000
144 -2.7038 2.00000
145 -2.5294 2.00000
146 -2.4593 2.00000
147 -2.3514 2.00000
148 -2.1669 2.00000
149 -2.1627 2.00000
150 -2.0518 2.00000
151 -2.0490 2.00000
152 -2.0021 2.00000
153 -1.9951 2.00000
154 -1.9832 2.00000
155 -1.8751 2.00000
156 -1.8728 2.00000
157 -1.7770 2.00000
158 -1.7599 2.00000
159 -1.7348 2.00000
160 -1.6804 2.00000
161 -1.6450 2.00000
162 -1.5425 2.00000
163 -1.5152 2.00000
164 -0.6413 0.55389
165 0.5411 -0.00000
166 0.5505 -0.00000
167 1.0145 -0.00000
168 1.0161 -0.00000
169 1.7124 -0.00000
170 1.7347 -0.00000
171 1.7794 -0.00000
172 1.7831 -0.00000
173 1.8001 -0.00000
174 1.8188 -0.00000
175 1.9539 -0.00000
176 1.9641 -0.00000
177 2.1559 -0.00000
178 2.1644 -0.00000
179 2.3655 -0.00000
180 2.3689 -0.00000
181 2.4207 -0.00000
182 2.4347 -0.00000
183 2.5325 -0.00000
184 2.5397 -0.00000
185 2.5494 -0.00000
186 2.5600 -0.00000
187 2.5774 -0.00000
188 2.5874 -0.00000
189 2.7666 -0.00000
190 2.7739 -0.00000
191 2.8043 -0.00000
192 2.8146 -0.00000
193 2.9705 -0.00000
194 3.0044 -0.00000
195 3.5009 -0.00000
196 3.5092 -0.00000
197 3.5844 -0.00000
198 3.5939 -0.00000
199 3.6620 -0.00000
200 3.6664 -0.00000
201 3.6860 -0.00000
202 3.6899 -0.00000
203 3.7824 -0.00000
204 3.8005 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1989 2.00000
2 -25.0125 2.00000
3 -24.4913 2.00000
4 -24.4448 2.00000
5 -23.1668 2.00000
6 -21.5335 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Total -4.3461777 -17.3272543 -19.9710452 0.2164776 -1.2997195 -1.2084028
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VOLUME and BASIS-vectors are now :
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0.417E+02 -.308E+03 0.432E+02 -.672E+02 0.307E+03 -.195E+02 0.255E+02 0.133E+01 -.237E+02 0.114E-03 -.298E-02 -.400E-03
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0.258E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.396E-04 0.152E-02 0.103E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.655E+01 -.395E-04 0.127E-02 -.245E-03
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0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.649E+01 -.529E-04 0.105E-02 -.151E-03
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.605E+01 -.253E-04 0.129E-02 0.283E-03
0.395E+02 -.850E+02 0.310E+02 -.446E+02 0.859E+02 -.354E+02 0.506E+01 -.868E+00 0.448E+01 0.832E-05 -.434E-03 0.219E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.817E+00 -.467E+01 -.978E-05 0.231E-03 0.271E-04
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0.425E+02 -.863E+02 -.286E+02 -.477E+02 0.874E+02 0.330E+02 0.519E+01 -.112E+01 -.440E+01 -.252E-04 -.428E-03 0.152E-04
0.501E+02 -.115E+03 -.683E+01 -.560E+02 0.120E+03 0.520E+01 0.603E+01 -.508E+01 0.170E+01 -.696E-04 -.405E-03 0.274E-04
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-.301E+02 -.120E+03 0.277E+02 0.350E+02 0.126E+03 -.283E+02 -.508E+01 -.608E+01 0.631E+00 0.604E-04 -.467E-03 -.418E-04
0.377E+02 -.825E+02 0.290E+02 -.428E+02 0.835E+02 -.334E+02 0.514E+01 -.920E+00 0.437E+01 0.237E-04 -.439E-03 0.270E-04
-.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.850E+00 -.467E+01 0.514E-05 0.228E-03 0.385E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.855E+00 0.471E+01 -.490E-05 0.187E-03 -.407E-04
0.353E+02 -.851E+02 -.331E+02 -.404E+02 0.860E+02 0.376E+02 0.509E+01 -.967E+00 -.443E+01 -.977E-06 -.430E-03 -.945E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.847E+00 -.471E+01 -.154E-04 0.177E-03 -.488E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.441E-05 0.218E-03 0.460E-04
0.211E+02 -.135E+03 -.248E+02 -.214E+02 0.140E+03 0.250E+02 0.396E+00 -.576E+01 -.316E+00 -.294E-03 -.103E-02 0.406E-03
0.327E+02 -.478E+03 -.449E+02 -.345E+02 0.477E+03 0.468E+02 0.172E+01 0.114E+01 -.178E+01 -.459E-03 -.386E-02 0.695E-03
-.209E+03 -.757E+03 -.561E+02 0.251E+03 0.771E+03 0.477E+02 -.414E+02 -.141E+02 0.832E+01 0.581E-03 -.328E-02 0.782E-03
-.246E+02 -.753E+03 0.340E+03 0.332E+02 0.771E+03 -.383E+03 -.854E+01 -.186E+02 0.435E+02 -.921E-03 -.406E-02 -.778E-03
0.427E+02 -.788E+03 -.329E+03 -.515E+02 0.804E+03 0.373E+03 0.882E+01 -.163E+02 -.437E+02 0.122E-03 -.281E-02 0.746E-03
0.196E+03 -.743E+03 0.500E+02 -.235E+03 0.755E+03 -.439E+02 0.395E+02 -.115E+02 -.616E+01 -.280E-03 -.331E-02 -.100E-03
0.116E+03 -.841E+03 -.168E+03 -.121E+03 0.854E+03 0.174E+03 0.438E+01 -.129E+02 -.641E+01 -.348E-02 0.223E-02 0.537E-02
-.185E+03 -.725E+03 0.264E+03 0.192E+03 0.724E+03 -.273E+03 -.684E+01 0.161E+01 0.945E+01 0.304E-02 -.218E-02 -.418E-02
-----------------------------------------------------------------------------------------------
-.667E+02 0.719E+01 0.119E+02 -.256E-12 0.273E-11 -.114E-12 0.667E+02 -.715E+01 -.119E+02 -.226E-02 -.362E-01 0.356E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50173 7.78246 0.68372 -0.003469 -0.005689 0.019250
6.50393 9.75685 4.82140 0.003339 -0.004169 0.007525
0.75431 7.77842 2.09345 -0.003104 -0.002125 -0.011607
0.75463 9.70827 3.44766 -0.002172 -0.014047 0.001280
6.55917 13.69963 4.73434 -0.017603 -0.045156 -0.050143
0.79400 13.61240 3.33408 0.003279 0.016248 0.026300
6.51733 11.62209 0.70035 -0.010279 -0.006182 0.015764
6.47727 5.80890 4.79170 0.000685 -0.001465 -0.000770
0.76335 11.61030 2.09270 0.017727 0.014176 0.008219
0.72916 5.79040 3.40319 -0.001398 0.002419 0.000350
2.53876 16.64646 5.72946 -0.029666 -0.088928 -0.038929
6.50593 7.79408 6.11907 -0.004216 -0.007320 0.000104
6.50962 9.72209 10.17702 -0.004166 -0.018121 0.003119
0.75900 7.80943 7.51903 -0.003678 -0.011666 -0.011734
0.76207 9.78921 8.80338 0.003891 -0.006011 0.003952
6.52245 13.62056 10.28645 -0.009493 0.000454 -0.008528
0.78362 13.71558 8.93921 -0.016614 -0.086586 0.045529
6.51342 11.75000 6.10015 0.006063 -0.001081 0.012195
6.47694 5.78895 10.21515 -0.001181 0.012842 0.006309
0.75904 11.78556 7.51628 0.004869 -0.001507 0.006137
0.73052 5.81255 8.82986 -0.003077 -0.004711 0.007650
2.66960 7.77717 0.68352 0.003693 0.000648 0.017748
2.67404 9.75965 4.81551 0.000194 0.004874 0.005162
4.58520 7.78261 2.09404 0.004818 -0.003361 -0.014576
4.59214 9.71590 3.44508 0.011140 -0.018437 0.003357
2.71327 13.67991 4.71120 0.007235 -0.137033 -0.102043
4.64455 13.63556 3.34918 -0.009470 -0.000694 0.019711
2.68815 11.59923 0.72821 0.008819 0.022420 -0.024559
2.64538 5.80815 4.79010 0.000748 -0.004049 -0.002240
4.61264 11.62593 2.09913 -0.016047 0.019764 0.037184
4.56132 5.79241 3.40325 0.004753 0.011394 -0.001423
2.67180 7.79529 6.11490 0.005216 -0.002633 0.005679
2.67611 9.71671 10.18048 0.010296 -0.008321 0.011433
4.58760 7.79831 7.51475 0.005019 -0.000894 -0.000805
4.59215 9.77022 8.80547 -0.001158 -0.001787 0.000032
2.68885 13.58910 10.32011 -0.001234 0.014441 -0.018000
4.58809 13.66846 8.93153 -0.009168 -0.144845 0.098716
2.67427 11.74820 6.10435 0.005637 0.007100 0.007343
2.64509 5.78644 10.21626 0.002469 0.001254 0.003876
4.59453 11.75427 7.50710 0.002127 0.019096 0.001783
4.56047 5.80657 8.82972 0.002655 -0.003175 0.002794
4.57335 16.68509 8.05431 -0.119669 -0.008894 0.023284
2.71583 15.02204 5.65817 0.031826 0.055133 0.056182
0.84884 14.93649 2.29604 0.004574 -0.008725 0.022861
2.56119 4.50896 5.86449 0.001002 -0.001546 0.003652
0.64349 4.48054 2.34154 0.002769 0.000184 0.000447
2.78268 14.91191 0.51754 0.013236 -0.014187 -0.017092
0.95943 15.16458 8.17263 -0.217306 0.244512 -0.103553
2.56014 4.48002 0.44466 0.001504 -0.004397 -0.000611
0.64588 4.52337 7.74369 0.000734 -0.000314 -0.001576
6.54280 15.02688 5.71772 0.044735 0.127371 -0.003479
4.70853 14.94629 2.29881 0.010572 -0.001066 0.015696
6.39176 4.51016 5.86661 0.003004 -0.000781 0.001043
4.47719 4.48292 2.34094 0.002520 0.006447 0.001020
6.60374 14.94444 0.48631 0.002581 -0.004334 -0.015896
4.54860 15.05383 8.05623 -0.002432 -0.007815 -0.082461
6.39213 4.48209 0.44333 0.003718 0.005931 -0.002744
4.47694 4.51542 7.74586 0.002254 -0.002258 0.001008
0.08497 15.02940 1.63989 -0.008839 0.001298 0.007449
7.15215 4.42629 6.51878 0.001253 0.002904 -0.000245
1.40151 4.39042 1.68916 0.002094 0.005159 0.002954
2.01014 15.04041 1.15373 -0.006311 -0.015811 0.009210
0.20292 15.75952 7.97707 0.133920 -0.167460 0.062690
7.14997 4.39271 1.09621 0.000248 0.006040 -0.003205
1.40728 4.43332 7.09338 0.001627 0.007832 0.002149
7.18842 15.76280 5.61442 -0.098130 -0.104824 0.004834
3.93270 15.04617 1.65726 -0.002143 -0.005139 0.009287
3.32158 4.42068 6.51574 0.001277 0.008879 0.000080
5.23493 4.39444 1.68780 -0.001375 0.003747 0.004032
5.83602 15.05173 1.13581 -0.000220 0.004418 0.011034
3.31835 4.39264 1.09736 -0.001010 0.003124 -0.003319
5.23790 4.42975 7.09434 0.001046 0.002068 0.002066
3.36070 18.37666 7.04380 0.098516 -0.444219 -0.110908
3.43329 17.30744 6.98473 -0.063993 0.121894 0.120834
6.10896 17.09074 7.78130 -0.053529 0.013131 -0.015353
2.81019 17.21241 4.26021 0.072373 0.005647 0.115388
4.29465 17.20586 9.53994 0.053019 0.032106 0.016490
0.94932 16.91585 5.92017 -0.011653 0.059968 -0.062329
3.49865 19.91224 6.90512 0.168153 0.141092 -0.246385
4.45146 19.36575 5.56815 -0.039420 0.415751 0.082322
-----------------------------------------------------------------------------------
total drift: 0.030313 0.012768 -0.021632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2379724999 eV
energy without entropy= -444.2083440267 energy(sigma->0) = -444.22809634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.925 0.166 1.795
6 0.710 0.925 0.151 1.786
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.479 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.151 1.789
17 0.705 0.926 0.167 1.798
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.170 1.792
27 0.711 0.921 0.151 1.783
28 0.726 0.942 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.770
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 1.792
37 0.703 0.921 0.172 1.797
38 0.725 0.920 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.486 2.069
43 1.236 2.976 0.005 4.218
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.191
56 1.235 2.980 0.005 4.221
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.136 0.004 0.000 0.140
74 0.961 2.258 0.008 3.227
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.500 3.569 0.003 5.072
80 1.503 3.549 0.002 5.054
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 797.454
User time (sec): 795.594
System time (sec): 1.860
Elapsed time (sec): 797.504
Maximum memory used (kb): 1605560.
Average memory used (kb): N/A
Minor page faults: 194303
Major page faults: 0
Voluntary context switches: 8526