iterations/neb0_image08_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 00:18:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.39
6 0.107 0.538 0.306- 44 1.67 9 2.36 5 2.37 26 2.38
7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.823- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 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 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.59 77 1.60 56 1.66 74 1.69
43 0.363 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.776- 63 0.99 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.623 0.521- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.661- 79 0.99
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.59
76 0.276 0.682 0.385- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.141 0.662 0.573- 11 1.74
79 0.436 0.793 0.660- 73 0.99
80 0.561 0.674 0.465- 11 1.71
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)
0.849450900 0.307687350 0.062984630
0.849759030 0.385222960 0.444659130
0.099485760 0.307477440 0.193034690
0.099767630 0.383504270 0.318604330
0.860140080 0.541721630 0.439003300
0.106518350 0.538415170 0.306276530
0.851514840 0.458647080 0.065463000
0.845572650 0.229687900 0.442226890
0.100856480 0.458751550 0.194243710
0.095474900 0.228968330 0.313850550
0.353717240 0.662199480 0.516646280
0.849690330 0.307973680 0.565026750
0.850471990 0.384161040 0.938396450
0.099891530 0.309223840 0.694005360
0.100391200 0.387780560 0.811952340
0.850754100 0.537598710 0.950875410
0.102703160 0.543073080 0.823464130
0.850824760 0.464085410 0.561774790
0.845674230 0.228987860 0.942655610
0.100379280 0.466821120 0.692209830
0.095885700 0.230198850 0.814773720
0.349244550 0.307523970 0.062879960
0.349651600 0.386120420 0.444677840
0.599145890 0.307842880 0.193038890
0.599798890 0.383901390 0.318670190
0.357916110 0.542429090 0.435311760
0.609935410 0.539450570 0.307799730
0.352215980 0.458171200 0.068050720
0.345440650 0.229915710 0.442053300
0.603509410 0.459382170 0.194910840
0.595510070 0.229270870 0.313886270
0.349194610 0.308457670 0.564258740
0.349912950 0.384155150 0.939212020
0.599013070 0.308455640 0.693540110
0.599825410 0.386530340 0.812463380
0.351702350 0.536568950 0.953819650
0.598717200 0.540939070 0.821757460
0.350321870 0.465306640 0.561652230
0.345760880 0.228888600 0.942743470
0.600212540 0.464912710 0.691895350
0.595558100 0.229663760 0.814590500
0.587555770 0.661913680 0.747761010
0.362734020 0.595256030 0.517565260
0.111528970 0.589692460 0.209043300
0.334602690 0.178552200 0.540809940
0.084409230 0.177275010 0.216017520
0.364317430 0.588778070 0.047792870
0.127808260 0.602992810 0.776313420
0.334447880 0.177390440 0.041077710
0.084642250 0.179516210 0.714134620
0.870421100 0.591255700 0.535761840
0.616417930 0.590769730 0.210801180
0.834411500 0.178296240 0.540929130
0.584656360 0.177626130 0.215865290
0.860819730 0.589856510 0.045025870
0.593779640 0.596454970 0.746383250
0.834609680 0.177409440 0.040823060
0.584663620 0.178779110 0.714504720
0.011009520 0.593662410 0.149221560
0.933578670 0.175056330 0.601180440
0.183338560 0.173683640 0.155804700
0.263125630 0.594280920 0.106357290
0.091172470 0.623560280 0.702931070
0.933544110 0.173788130 0.101016130
0.184149090 0.175745950 0.654305410
0.940756490 0.623401210 0.520746030
0.514171450 0.595007090 0.152591610
0.433892120 0.174842590 0.600748180
0.683625530 0.174034270 0.155679630
0.761066350 0.594734530 0.105551380
0.433487830 0.173889150 0.101231450
0.683976250 0.175261040 0.654421390
0.430468400 0.754086930 0.661242480
0.435077120 0.688295970 0.653797150
0.781299940 0.680508970 0.716297650
0.275718530 0.681708100 0.385183360
0.552137450 0.678049920 0.887966400
0.140743430 0.661996110 0.573476930
0.435757660 0.793208560 0.659720030
0.560608400 0.673743350 0.464831220
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)
0.84945090 0.30768735 0.06298463
0.84975903 0.38522296 0.44465913
0.09948576 0.30747744 0.19303469
0.09976763 0.38350427 0.31860433
0.86014008 0.54172163 0.43900330
0.10651835 0.53841517 0.30627653
0.85151484 0.45864708 0.06546300
0.84557265 0.22968790 0.44222689
0.10085648 0.45875155 0.19424371
0.09547490 0.22896833 0.31385055
0.35371724 0.66219948 0.51664628
0.84969033 0.30797368 0.56502675
0.85047199 0.38416104 0.93839645
0.09989153 0.30922384 0.69400536
0.10039120 0.38778056 0.81195234
0.85075410 0.53759871 0.95087541
0.10270316 0.54307308 0.82346413
0.85082476 0.46408541 0.56177479
0.84567423 0.22898786 0.94265561
0.10037928 0.46682112 0.69220983
0.09588570 0.23019885 0.81477372
0.34924455 0.30752397 0.06287996
0.34965160 0.38612042 0.44467784
0.59914589 0.30784288 0.19303889
0.59979889 0.38390139 0.31867019
0.35791611 0.54242909 0.43531176
0.60993541 0.53945057 0.30779973
0.35221598 0.45817120 0.06805072
0.34544065 0.22991571 0.44205330
0.60350941 0.45938217 0.19491084
0.59551007 0.22927087 0.31388627
0.34919461 0.30845767 0.56425874
0.34991295 0.38415515 0.93921202
0.59901307 0.30845564 0.69354011
0.59982541 0.38653034 0.81246338
0.35170235 0.53656895 0.95381965
0.59871720 0.54093907 0.82175746
0.35032187 0.46530664 0.56165223
0.34576088 0.22888860 0.94274347
0.60021254 0.46491271 0.69189535
0.59555810 0.22966376 0.81459050
0.58755577 0.66191368 0.74776101
0.36273402 0.59525603 0.51756526
0.11152897 0.58969246 0.20904330
0.33460269 0.17855220 0.54080994
0.08440923 0.17727501 0.21601752
0.36431743 0.58877807 0.04779287
0.12780826 0.60299281 0.77631342
0.33444788 0.17739044 0.04107771
0.08464225 0.17951621 0.71413462
0.87042110 0.59125570 0.53576184
0.61641793 0.59076973 0.21080118
0.83441150 0.17829624 0.54092913
0.58465636 0.17762613 0.21586529
0.86081973 0.58985651 0.04502587
0.59377964 0.59645497 0.74638325
0.83460968 0.17740944 0.04082306
0.58466362 0.17877911 0.71450472
0.01100952 0.59366241 0.14922156
0.93357867 0.17505633 0.60118044
0.18333856 0.17368364 0.15580470
0.26312563 0.59428092 0.10635729
0.09117247 0.62356028 0.70293107
0.93354411 0.17378813 0.10101613
0.18414909 0.17574595 0.65430541
0.94075649 0.62340121 0.52074603
0.51417145 0.59500709 0.15259161
0.43389212 0.17484259 0.60074818
0.68362553 0.17403427 0.15567963
0.76106635 0.59473453 0.10555138
0.43348783 0.17388915 0.10123145
0.68397625 0.17526104 0.65442139
0.43046840 0.75408693 0.66124248
0.43507712 0.68829597 0.65379715
0.78129994 0.68050897 0.71629765
0.27571853 0.68170810 0.38518336
0.55213745 0.67804992 0.88796640
0.14074343 0.66199611 0.57347693
0.43575766 0.79320856 0.65972003
0.56060840 0.67374335 0.46483122
position of ions in cartesian coordinates (Angst):
6.50942719 7.79255136 0.68258081
6.51178842 9.75623373 4.81888660
0.76236933 7.78723514 2.09196712
0.76452933 9.71270584 3.45279796
6.59133945 13.71975035 4.75759290
0.81626077 13.63601028 3.31919839
6.52524337 11.61578768 0.70943955
6.47970777 5.81712169 4.79252779
0.77287329 11.61843351 2.10506959
0.73163371 5.79889772 3.40128001
2.71057058 16.77099647 5.59903006
6.51126197 7.79980301 6.12334180
6.51725191 9.72933933 10.16964631
0.76547878 7.83146482 7.52111653
0.76930780 9.82100802 8.79933862
6.51941374 13.61533245 10.30488405
0.78702459 13.75397744 8.92409488
6.51995522 11.75351991 6.08809946
6.48048619 5.79939234 10.21580394
0.76921646 11.82280505 7.50165790
0.73478171 5.83006211 8.82991464
2.67629591 7.78841357 0.68144648
2.67941518 9.77896298 4.81908937
4.59131487 7.79649035 2.09201264
4.59631887 9.72276338 3.45351170
2.74274694 13.73766762 4.71758672
4.67399604 13.66223303 3.33570570
2.69906628 11.60373545 0.73748335
2.64714625 5.82289125 4.79064655
4.62475296 11.63440471 2.11229945
4.56345322 5.80655991 3.40166712
2.67591322 7.81206064 6.11501867
2.68141793 9.72919016 10.17848486
4.59029706 7.81200923 7.51607449
4.59652210 9.78934470 8.80487689
2.69513028 13.58925254 10.33679154
4.58802978 13.69993107 8.90559925
2.68455152 11.78444903 6.08677125
2.64960020 5.79687846 10.21675610
4.59948872 11.77447228 7.49824980
4.56382128 5.81651032 8.82792904
4.50249862 16.76375824 8.10368048
2.77966707 15.07557327 5.60898929
0.85465765 14.93466918 2.26545659
2.56409387 4.52204873 5.86089793
0.64683637 4.48970236 2.34103803
2.79180090 14.91151116 0.51794376
0.97940748 15.27151650 8.41311037
2.56290755 4.49262576 0.44516982
0.64862203 4.54646344 7.73926255
6.67012393 14.97426011 5.80619036
4.72367224 14.96195234 2.28450720
6.39417877 4.51556623 5.86218962
4.48028015 4.49859489 2.33938827
6.59654767 14.93882394 0.48795706
4.55019276 15.10593786 8.08874934
6.39569744 4.49310696 0.44241012
4.48033579 4.52779550 7.74327342
0.08436705 15.03521293 1.61715284
7.15410671 4.43351162 6.51514874
1.40494172 4.39874660 1.68849604
2.01635802 15.05087744 1.15262160
0.69866375 15.79241236 7.61784677
7.15384187 4.40139294 1.09473807
1.41115289 4.45097708 7.09087785
7.20911106 15.78838372 5.64346012
3.94014724 15.06926856 1.65367495
3.32495870 4.42809840 6.51046422
5.23869080 4.40762673 1.68714063
5.83212755 15.06236565 1.14388775
3.32186059 4.40395139 1.09707154
5.24137840 4.43869615 7.09213475
3.29872240 19.09815641 7.16605668
3.33403948 17.43192140 7.08536970
5.98717957 17.23470628 7.76270387
2.11285867 17.26507568 4.17433222
4.23108449 17.17242788 9.62312275
1.07853098 16.76584588 6.21491859
3.33925452 20.08895863 7.14955749
4.29599823 17.06335883 5.03749679
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2354
Maximum index for augmentation-charges 4211 (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) : 0.2102898E+04 (-0.1160310E+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 = 23813.31211054
-Hartree energ DENC = -37988.06292747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12039073
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01765447
eigenvalues EBANDS = -532.57639700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.89818416 eV
energy without entropy = 2102.88052969 energy(sigma->0) = 2102.89229934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2245191E+04 (-0.2154664E+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 = 23813.31211054
-Hartree energ DENC = -37988.06292747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12039073
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01881155
eigenvalues EBANDS = -2777.76852489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.29278665 eV
energy without entropy = -142.31159820 energy(sigma->0) = -142.29905717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240143E+03 (-0.3207467E+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 = 23813.31211054
-Hartree energ DENC = -37988.06292747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12039073
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02177825
eigenvalues EBANDS = -3101.74221419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.30706575 eV
energy without entropy = -466.28528750 energy(sigma->0) = -466.29980633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1275536E+02 (-0.1270478E+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 = 23813.31211054
-Hartree energ DENC = -37988.06292747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12039073
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02476176
eigenvalues EBANDS = -3114.49458912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.06242419 eV
energy without entropy = -479.03766243 energy(sigma->0) = -479.05417027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4591138E+00 (-0.4588767E+00)
number of electron 326.0000200 magnetization
augmentation part 12.2128077 magnetization
Broyden mixing:
rms(total) = 0.42781E+01 rms(broyden)= 0.42747E+01
rms(prec ) = 0.44634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -37988.06292747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12039073
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02486096
eigenvalues EBANDS = -3114.95360372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.52153799 eV
energy without entropy = -479.49667703 energy(sigma->0) = -479.51325100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3205975E+02 (-0.1436086E+02)
number of electron 326.0000176 magnetization
augmentation part 9.4352457 magnetization
Broyden mixing:
rms(total) = 0.27082E+01 rms(broyden)= 0.27064E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38394.56937817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42241245
PAW double counting = 19913.24411115 -19244.29356287
entropy T*S EENTRO = 0.00926381
eigenvalues EBANDS = -2696.46861434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.46178323 eV
energy without entropy = -447.47104704 energy(sigma->0) = -447.46487117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1137984E+01 (-0.6482121E+01)
number of electron 326.0000180 magnetization
augmentation part 9.1232969 magnetization
Broyden mixing:
rms(total) = 0.13694E+01 rms(broyden)= 0.13676E+01
rms(prec ) = 0.14387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.2048 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38448.02064491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42761726
PAW double counting = 26888.92320251 -26219.99443730
entropy T*S EENTRO = -0.01634403
eigenvalues EBANDS = -2648.11314580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.59976754 eV
energy without entropy = -448.58342351 energy(sigma->0) = -448.59431953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1931630E+01 (-0.8535572E+00)
number of electron 326.0000176 magnetization
augmentation part 9.0205840 magnetization
Broyden mixing:
rms(total) = 0.10019E+01 rms(broyden)= 0.99943E+00
rms(prec ) = 0.10817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
1.2834 1.2834 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38456.21483954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05368480
PAW double counting = 30867.06114319 -30197.76261915
entropy T*S EENTRO = 0.01750139
eigenvalues EBANDS = -2641.01699342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66813798 eV
energy without entropy = -446.68563937 energy(sigma->0) = -446.67397178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2490160E-01 (-0.1837189E+01)
number of electron 326.0000184 magnetization
augmentation part 9.4221045 magnetization
Broyden mixing:
rms(total) = 0.55518E+00 rms(broyden)= 0.55093E+00
rms(prec ) = 0.64182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.2124 0.9630 0.9630 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38472.87078408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36559173
PAW double counting = 32935.83113738 -32266.34950421
entropy T*S EENTRO = -0.01399596
eigenvalues EBANDS = -2625.84946919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69303958 eV
energy without entropy = -446.67904362 energy(sigma->0) = -446.68837426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.8010583E+00 (-0.8765822E-01)
number of electron 326.0000176 magnetization
augmentation part 9.1612541 magnetization
Broyden mixing:
rms(total) = 0.42437E+00 rms(broyden)= 0.42105E+00
rms(prec ) = 0.47246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.2708 1.0515 1.0515 0.7686 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.03151660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39217037
PAW double counting = 35010.62833301 -34341.37538344
entropy T*S EENTRO = -0.02462424
eigenvalues EBANDS = -2597.67494510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89198126 eV
energy without entropy = -445.86735702 energy(sigma->0) = -445.88377318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2462767E-01 (-0.2556461E+00)
number of electron 326.0000183 magnetization
augmentation part 9.3364643 magnetization
Broyden mixing:
rms(total) = 0.42221E+00 rms(broyden)= 0.41874E+00
rms(prec ) = 0.49009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.2896 1.3911 0.9574 0.9574 0.5015 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38508.00101815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76350055
PAW double counting = 35073.76075670 -34404.43510065
entropy T*S EENTRO = -0.01039949
eigenvalues EBANDS = -2593.18833263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91660893 eV
energy without entropy = -445.90620944 energy(sigma->0) = -445.91314243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9886002E-01 (-0.1598778E+00)
number of electron 326.0000177 magnetization
augmentation part 9.1524362 magnetization
Broyden mixing:
rms(total) = 0.24657E+00 rms(broyden)= 0.24308E+00
rms(prec ) = 0.27394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.0959 2.0959 0.9079 0.9079 0.9431 0.4984 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38506.51995838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94598469
PAW double counting = 35061.90266998 -34392.55989435
entropy T*S EENTRO = -0.05344929
eigenvalues EBANDS = -2594.72708630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81774891 eV
energy without entropy = -445.76429961 energy(sigma->0) = -445.79993247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2964659E-01 (-0.9411902E-01)
number of electron 326.0000182 magnetization
augmentation part 9.3045246 magnetization
Broyden mixing:
rms(total) = 0.29716E+00 rms(broyden)= 0.29537E+00
rms(prec ) = 0.34392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4260 2.4260 0.9196 0.9196 0.8436 0.8436 0.4507 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38505.62223601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82743722
PAW double counting = 34835.88077194 -34166.42747679
entropy T*S EENTRO = -0.05259970
eigenvalues EBANDS = -2595.64727690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84739550 eV
energy without entropy = -445.79479579 energy(sigma->0) = -445.82986226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5308817E-01 (-0.4000577E-01)
number of electron 326.0000179 magnetization
augmentation part 9.2088346 magnetization
Broyden mixing:
rms(total) = 0.64464E-01 rms(broyden)= 0.60364E-01
rms(prec ) = 0.68923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.5605 2.5605 1.2020 0.8743 0.8743 0.8676 0.8676 0.4383 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38504.62195249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91591861
PAW double counting = 34739.80417477 -34070.33208915
entropy T*S EENTRO = -0.07652447
eigenvalues EBANDS = -2596.67781933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79430732 eV
energy without entropy = -445.71778285 energy(sigma->0) = -445.76879917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8760861E-02 (-0.1378562E-02)
number of electron 326.0000178 magnetization
augmentation part 9.2151924 magnetization
Broyden mixing:
rms(total) = 0.62868E-01 rms(broyden)= 0.62706E-01
rms(prec ) = 0.71672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.6566 2.5512 1.2631 0.9637 0.9637 0.8351 0.7746 0.7746 0.4454 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38504.17318429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93893215
PAW double counting = 34702.25019836 -34032.75093306
entropy T*S EENTRO = -0.07627779
eigenvalues EBANDS = -2597.18578831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80306819 eV
energy without entropy = -445.72679040 energy(sigma->0) = -445.77764226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8455428E-03 (-0.4219978E-03)
number of electron 326.0000179 magnetization
augmentation part 9.2253059 magnetization
Broyden mixing:
rms(total) = 0.23587E-01 rms(broyden)= 0.23493E-01
rms(prec ) = 0.27481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.9216 2.3071 1.6736 0.9789 0.9789 0.7970 0.7970 0.8632 0.8250 0.4420
0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38504.53208396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97368018
PAW double counting = 34687.72346529 -34018.22637782
entropy T*S EENTRO = -0.07899248
eigenvalues EBANDS = -2596.85589860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80222264 eV
energy without entropy = -445.72323016 energy(sigma->0) = -445.77589182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2131638E-02 (-0.2266381E-03)
number of electron 326.0000179 magnetization
augmentation part 9.2309179 magnetization
Broyden mixing:
rms(total) = 0.12822E-01 rms(broyden)= 0.12495E-01
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.9624 2.3142 2.3142 0.9243 0.9243 0.8436 0.8436 0.8840 0.8840 0.2895
0.4424 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38504.66365770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00004551
PAW double counting = 34692.73687375 -34023.24325301
entropy T*S EENTRO = -0.08052537
eigenvalues EBANDS = -2596.74782222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80435428 eV
energy without entropy = -445.72382891 energy(sigma->0) = -445.77751249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2211707E-02 (-0.4518401E-04)
number of electron 326.0000179 magnetization
augmentation part 9.2321424 magnetization
Broyden mixing:
rms(total) = 0.16139E-01 rms(broyden)= 0.16114E-01
rms(prec ) = 0.19218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
3.1574 2.4243 2.4243 0.9976 0.9976 1.0302 1.0302 0.8159 0.8159 0.2895
0.4425 0.7826 0.6396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38504.51820093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00729660
PAW double counting = 34694.79581323 -34025.30669435
entropy T*S EENTRO = -0.08070291
eigenvalues EBANDS = -2596.89806237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80656599 eV
energy without entropy = -445.72586308 energy(sigma->0) = -445.77966502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2202341E-02 (-0.6129893E-04)
number of electron 326.0000179 magnetization
augmentation part 9.2332354 magnetization
Broyden mixing:
rms(total) = 0.15278E-01 rms(broyden)= 0.15277E-01
rms(prec ) = 0.18005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
3.5995 2.3936 2.3936 1.4640 0.9722 0.9722 0.8217 0.8217 1.0504 0.9186
0.2895 0.4425 0.7133 0.5969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.98609253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99483854
PAW double counting = 34679.09003670 -34009.60111941
entropy T*S EENTRO = -0.08067699
eigenvalues EBANDS = -2597.41973939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80876833 eV
energy without entropy = -445.72809134 energy(sigma->0) = -445.78187600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1484142E-02 (-0.6588149E-04)
number of electron 326.0000179 magnetization
augmentation part 9.2288440 magnetization
Broyden mixing:
rms(total) = 0.75965E-02 rms(broyden)= 0.73977E-02
rms(prec ) = 0.83635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.0653 2.6410 2.2180 1.8282 1.0039 1.0039 0.9744 0.9744 0.8247 0.8247
0.8592 0.8592 0.2895 0.4424 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.63431967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99287054
PAW double counting = 34679.63099723 -34010.14222366
entropy T*S EENTRO = -0.07977429
eigenvalues EBANDS = -2597.77178737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81025247 eV
energy without entropy = -445.73047818 energy(sigma->0) = -445.78366104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8003202E-03 (-0.1698827E-04)
number of electron 326.0000179 magnetization
augmentation part 9.2294792 magnetization
Broyden mixing:
rms(total) = 0.22702E-02 rms(broyden)= 0.22674E-02
rms(prec ) = 0.26008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
4.5155 2.8246 2.3475 2.1122 1.1241 1.1241 0.9933 0.9933 0.8528 0.8528
0.8636 0.8636 0.7663 0.2895 0.4424 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.57563226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99685264
PAW double counting = 34686.87948047 -34017.39064839
entropy T*S EENTRO = -0.08000378
eigenvalues EBANDS = -2597.83508622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81105279 eV
energy without entropy = -445.73104901 energy(sigma->0) = -445.78438486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5873965E-03 (-0.1688702E-04)
number of electron 326.0000179 magnetization
augmentation part 9.2285865 magnetization
Broyden mixing:
rms(total) = 0.24413E-02 rms(broyden)= 0.24385E-02
rms(prec ) = 0.28361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
5.7492 3.1128 2.3680 2.0581 1.0464 1.0464 1.2501 0.9885 0.9885 0.8320
0.8320 0.8668 0.8668 0.8254 0.2895 0.4424 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.46414622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99799724
PAW double counting = 34693.76213991 -34024.27219864
entropy T*S EENTRO = -0.07996085
eigenvalues EBANDS = -2597.94945637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81164019 eV
energy without entropy = -445.73167933 energy(sigma->0) = -445.78498657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2839172E-03 (-0.7952386E-05)
number of electron 326.0000179 magnetization
augmentation part 9.2311829 magnetization
Broyden mixing:
rms(total) = 0.78913E-02 rms(broyden)= 0.78545E-02
rms(prec ) = 0.90447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
6.2565 3.1123 2.3645 2.0920 1.1388 1.1388 1.2819 0.2895 0.9536 0.9536
0.8556 0.8556 0.4424 0.8621 0.8621 0.8876 0.7650 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.38509178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99455725
PAW double counting = 34693.34928127 -34023.85999380
entropy T*S EENTRO = -0.08036122
eigenvalues EBANDS = -2598.02430057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81192411 eV
energy without entropy = -445.73156289 energy(sigma->0) = -445.78513703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.6951872E-04 (-0.7389192E-05)
number of electron 326.0000179 magnetization
augmentation part 9.2284836 magnetization
Broyden mixing:
rms(total) = 0.30018E-02 rms(broyden)= 0.29178E-02
rms(prec ) = 0.33868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
6.6359 3.0644 2.4078 2.4078 1.2497 1.2497 1.0515 1.0515 1.0304 1.0304
1.0767 0.2895 0.8267 0.8267 0.4424 0.8024 0.8024 0.7414 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.31509854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99397997
PAW double counting = 34692.24271818 -34022.75359904
entropy T*S EENTRO = -0.07993018
eigenvalues EBANDS = -2598.09404876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81199362 eV
energy without entropy = -445.73206344 energy(sigma->0) = -445.78535023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7828355E-04 (-0.2207610E-05)
number of electron 326.0000179 magnetization
augmentation part 9.2299214 magnetization
Broyden mixing:
rms(total) = 0.17153E-02 rms(broyden)= 0.17004E-02
rms(prec ) = 0.19707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
6.9679 3.1735 2.3912 2.3912 1.6462 1.0813 1.0813 1.1937 1.1937 0.9762
0.9762 0.2895 0.8396 0.8396 0.4424 0.8407 0.8407 0.8114 0.6591 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.26610566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99120185
PAW double counting = 34690.67971885 -34021.18946434
entropy T*S EENTRO = -0.08011372
eigenvalues EBANDS = -2598.14129363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81207191 eV
energy without entropy = -445.73195818 energy(sigma->0) = -445.78536733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4857201E-04 (-0.6993662E-06)
number of electron 326.0000179 magnetization
augmentation part 9.2292802 magnetization
Broyden mixing:
rms(total) = 0.87851E-03 rms(broyden)= 0.86592E-03
rms(prec ) = 0.99030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
7.3693 2.9987 2.5740 2.5740 1.9930 1.1120 1.1120 1.1176 1.1176 1.0139
1.0139 0.2895 0.8283 0.8283 0.9628 0.9628 0.4424 0.7773 0.7773 0.6673
0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.27319191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99331260
PAW double counting = 34691.93372936 -34022.44367191
entropy T*S EENTRO = -0.08001807
eigenvalues EBANDS = -2598.13626529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81212048 eV
energy without entropy = -445.73210241 energy(sigma->0) = -445.78544779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2881253E-04 (-0.5369439E-06)
number of electron 326.0000179 magnetization
augmentation part 9.2291562 magnetization
Broyden mixing:
rms(total) = 0.55338E-03 rms(broyden)= 0.55324E-03
rms(prec ) = 0.63674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.4888 3.1198 3.1198 2.4087 1.7281 1.1242 1.1242 1.3211 1.0986 1.0986
1.0235 1.0235 0.2895 0.8299 0.8299 0.4424 0.8486 0.8486 0.8274 0.8274
0.5962 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.27632015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99441372
PAW double counting = 34691.83409415 -34022.34413344
entropy T*S EENTRO = -0.08002808
eigenvalues EBANDS = -2598.13416023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81214929 eV
energy without entropy = -445.73212121 energy(sigma->0) = -445.78547326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1891754E-04 (-0.1624807E-06)
number of electron 326.0000179 magnetization
augmentation part 9.2293396 magnetization
Broyden mixing:
rms(total) = 0.14356E-03 rms(broyden)= 0.13626E-03
rms(prec ) = 0.15834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
7.6705 3.5309 2.8541 2.4578 1.8167 1.8167 1.1557 1.1557 1.1130 1.1130
0.9742 0.9742 0.2895 0.8305 0.8305 0.4424 0.9945 0.9187 0.9187 0.7696
0.7696 0.6493 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.25695456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99369258
PAW double counting = 34691.37270147 -34021.88264491
entropy T*S EENTRO = -0.08005434
eigenvalues EBANDS = -2598.15289320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81216821 eV
energy without entropy = -445.73211387 energy(sigma->0) = -445.78548343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1214554E-04 (-0.1118929E-06)
number of electron 326.0000179 magnetization
augmentation part 9.2294854 magnetization
Broyden mixing:
rms(total) = 0.52505E-03 rms(broyden)= 0.52315E-03
rms(prec ) = 0.60201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
7.7233 3.8472 2.9587 2.4741 2.1828 1.5891 1.1345 1.1345 1.1873 1.1873
0.2895 1.0288 1.0288 0.4424 0.8321 0.8321 0.8852 0.8852 0.9130 0.9130
0.7922 0.7922 0.5928 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.24513176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99348938
PAW double counting = 34691.14505714 -34021.65513836
entropy T*S EENTRO = -0.08007476
eigenvalues EBANDS = -2598.16436674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81218035 eV
energy without entropy = -445.73210560 energy(sigma->0) = -445.78548877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5376107E-05 (-0.3235196E-07)
number of electron 326.0000179 magnetization
augmentation part 9.2294854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23813.31211054
-Hartree energ DENC = -38503.23939688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99362066
PAW double counting = 34691.24606417 -34021.75616309
entropy T*S EENTRO = -0.08006420
eigenvalues EBANDS = -2598.17023115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81218573 eV
energy without entropy = -445.73212153 energy(sigma->0) = -445.78549767
--------------------------------------------------------------------------------------------------------
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 -89.9210 2 -89.9331 3 -89.9147 4 -89.9052 5 -90.0948
6 -90.1162 7 -89.7916 8 -90.2611 9 -89.7931 10 -90.2507
11 -89.8335 12 -89.8816 13 -89.9164 14 -89.9031 15 -89.9874
16 -90.1293 17 -90.0933 18 -89.9134 19 -90.2509 20 -89.9511
21 -90.2640 22 -89.9142 23 -89.9501 24 -89.9200 25 -89.9032
26 -90.0406 27 -90.1333 28 -89.7680 29 -90.2641 30 -89.7963
31 -90.2542 32 -89.8909 33 -89.9189 34 -89.8933 35 -89.9685
36 -90.0885 37 -90.2053 38 -89.9176 39 -90.2459 40 -89.9499
41 -90.2607 42 -90.0796 43 -76.1296 44 -76.8188 45 -77.0378
46 -77.0350 47 -76.7757 48 -76.3567 49 -77.0349 50 -77.0402
51 -76.4672 52 -76.8357 53 -77.0276 54 -77.0367 55 -76.8172
56 -76.5169 57 -77.0386 58 -77.0314 59 -39.9824 60 -40.3400
61 -40.3662 62 -39.9372 63 -39.7227 64 -40.3698 65 -40.3415
66 -40.0002 67 -39.9773 68 -40.3521 69 -40.3679 70 -39.9283
71 -40.3665 72 -40.3360 73 -37.4295 74 -68.0767 75 -80.3192
76 -79.4189 77 -80.3044 78 -79.6350 79 -77.7894 80 -79.2279
E-fermi : -0.9445 XC(G=0): -5.5350 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7498 2.00000
2 -24.2416 2.00000
3 -24.0432 2.00000
4 -23.3297 2.00000
5 -22.9077 2.00000
6 -21.9752 2.00000
7 -21.7736 2.00000
8 -21.7299 2.00000
9 -21.6575 2.00000
10 -21.2443 2.00000
11 -21.2423 2.00000
12 -21.2414 2.00000
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14 -21.0728 2.00000
15 -21.0312 2.00000
16 -20.8052 2.00000
17 -20.7448 2.00000
18 -20.7165 2.00000
19 -20.5611 2.00000
20 -20.5189 2.00000
21 -20.4571 2.00000
22 -20.1299 2.00000
23 -14.9107 2.00000
24 -12.4238 2.00000
25 -11.7308 2.00000
26 -11.4200 2.00000
27 -11.3511 2.00000
28 -10.9910 2.00000
29 -10.9337 2.00000
30 -10.7972 2.00000
31 -10.6236 2.00000
32 -10.4662 2.00000
33 -10.4641 2.00000
34 -10.3514 2.00000
35 -10.3410 2.00000
36 -10.2150 2.00000
37 -10.1668 2.00000
38 -10.1187 2.00000
39 -10.1042 2.00000
40 -10.0708 2.00000
41 -9.7193 2.00000
42 -9.7101 2.00000
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45 -9.5458 2.00000
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48 -9.2237 2.00000
49 -9.1082 2.00000
50 -8.8884 2.00000
51 -8.8793 2.00000
52 -8.7313 2.00000
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55 -8.3355 2.00000
56 -8.1381 2.00000
57 -7.9082 2.00000
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62 -7.6411 2.00000
63 -7.4980 2.00000
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65 -7.1728 2.00000
66 -7.0532 2.00000
67 -7.0148 2.00000
68 -6.9735 2.00000
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70 -6.8991 2.00000
71 -6.8112 2.00000
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73 -6.6334 2.00000
74 -6.5383 2.00000
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78 -6.2716 2.00000
79 -6.1469 2.00000
80 -5.9019 2.00000
81 -5.8914 2.00000
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85 -5.6368 2.00000
86 -5.5779 2.00000
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91 -5.1691 2.00000
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93 -5.0856 2.00000
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95 -5.0564 2.00000
96 -5.0116 2.00000
97 -4.9162 2.00000
98 -4.8442 2.00000
99 -4.8262 2.00000
100 -4.7783 2.00000
101 -4.7698 2.00000
102 -4.7340 2.00000
103 -4.7029 2.00000
104 -4.6780 2.00000
105 -4.6523 2.00000
106 -4.6349 2.00000
107 -4.5960 2.00000
108 -4.5217 2.00000
109 -4.4878 2.00000
110 -4.4748 2.00000
111 -4.4455 2.00000
112 -4.3283 2.00000
113 -4.2876 2.00000
114 -4.2365 2.00000
115 -4.1796 2.00000
116 -4.1703 2.00000
117 -4.1377 2.00000
118 -4.1155 2.00000
119 -4.0658 2.00000
120 -4.0439 2.00000
121 -3.9835 2.00000
122 -3.8568 2.00000
123 -3.8174 2.00000
124 -3.7847 2.00000
125 -3.7318 2.00000
126 -3.6619 2.00000
127 -3.6261 2.00000
128 -3.6042 2.00000
129 -3.5675 2.00000
130 -3.5518 2.00000
131 -3.5157 2.00000
132 -3.4715 2.00000
133 -3.3809 2.00000
134 -3.3093 2.00000
135 -3.2420 2.00000
136 -3.2107 2.00000
137 -2.9502 2.00000
138 -2.6758 2.00000
139 -2.6623 2.00000
140 -2.6033 2.00000
141 -2.4986 2.00000
142 -2.4043 2.00000
143 -2.3979 2.00000
144 -2.3807 2.00000
145 -2.3561 2.00000
146 -2.2996 2.00000
147 -2.2960 2.00000
148 -2.2798 2.00000
149 -2.2480 2.00000
150 -2.1547 2.00000
151 -2.0664 2.00000
152 -2.0280 2.00000
153 -2.0134 2.00000
154 -1.9954 2.00000
155 -1.9719 2.00000
156 -1.8963 2.00000
157 -1.8367 2.00000
158 -1.7385 2.00000
159 -1.6617 2.00000
160 -1.5047 2.00054
161 -1.0980 1.96262
162 -0.9923 1.39193
163 -0.9538 1.07874
164 -0.6590 -0.06146
165 0.2453 -0.00000
166 0.5702 -0.00000
167 0.5766 -0.00000
168 0.6378 -0.00000
169 0.6436 -0.00000
170 0.6449 -0.00000
171 0.8333 -0.00000
172 0.8587 -0.00000
173 0.9086 -0.00000
174 0.9167 -0.00000
175 0.9915 -0.00000
176 1.1222 -0.00000
177 1.1569 -0.00000
178 1.3015 -0.00000
179 1.5427 -0.00000
180 1.5528 -0.00000
181 1.6472 -0.00000
182 1.6626 -0.00000
183 2.0016 -0.00000
184 2.0130 -0.00000
185 2.0686 -0.00000
186 2.1545 -0.00000
187 2.2130 -0.00000
188 2.2404 -0.00000
189 2.3404 -0.00000
190 2.3728 -0.00000
191 2.3985 -0.00000
192 2.4190 -0.00000
193 2.4707 -0.00000
194 2.5171 -0.00000
195 2.5490 -0.00000
196 2.7419 -0.00000
197 2.7481 -0.00000
198 2.7837 -0.00000
199 2.9294 -0.00000
200 3.0338 -0.00000
201 3.0951 -0.00000
202 3.1174 -0.00000
203 3.1252 -0.00000
204 3.1547 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7491 2.00000
2 -24.2407 2.00000
3 -24.0430 2.00000
4 -23.3305 2.00000
5 -22.9058 2.00000
6 -21.9743 2.00000
7 -21.6172 2.00000
8 -21.6146 2.00000
9 -21.5832 2.00000
10 -21.5817 2.00000
11 -21.4951 2.00000
12 -21.4632 2.00000
13 -20.9251 2.00000
14 -20.9237 2.00000
15 -20.8863 2.00000
16 -20.8832 2.00000
17 -20.7168 2.00000
18 -20.6454 2.00000
19 -20.6404 2.00000
20 -20.5387 2.00000
21 -20.5121 2.00000
22 -20.1303 2.00000
23 -14.9097 2.00000
24 -11.8939 2.00000
25 -11.8897 2.00000
26 -11.2505 2.00000
27 -11.2420 2.00000
28 -11.0083 2.00000
29 -11.0041 2.00000
30 -10.8882 2.00000
31 -10.8809 2.00000
32 -10.7179 2.00000
33 -10.6860 2.00000
34 -10.5702 2.00000
35 -10.5477 2.00000
36 -10.3594 2.00000
37 -10.3545 2.00000
38 -10.3311 2.00000
39 -10.3128 2.00000
40 -9.7647 2.00000
41 -9.7404 2.00000
42 -9.6322 2.00000
43 -9.6166 2.00000
44 -9.5841 2.00000
45 -9.4608 2.00000
46 -9.4551 2.00000
47 -9.4332 2.00000
48 -9.3483 2.00000
49 -9.2967 2.00000
50 -8.7315 2.00000
51 -8.7015 2.00000
52 -8.5682 2.00000
53 -8.5247 2.00000
54 -8.5068 2.00000
55 -8.4245 2.00000
56 -8.2586 2.00000
57 -8.0941 2.00000
58 -7.7139 2.00000
59 -7.6370 2.00000
60 -7.6030 2.00000
61 -7.5882 2.00000
62 -7.5046 2.00000
63 -7.3989 2.00000
64 -7.2809 2.00000
65 -7.0444 2.00000
66 -6.9331 2.00000
67 -6.8252 2.00000
68 -6.7391 2.00000
69 -6.7183 2.00000
70 -6.6423 2.00000
71 -6.5041 2.00000
72 -6.4048 2.00000
73 -6.3072 2.00000
74 -6.2046 2.00000
75 -6.1061 2.00000
76 -6.0384 2.00000
77 -6.0091 2.00000
78 -5.9867 2.00000
79 -5.8558 2.00000
80 -5.8511 2.00000
81 -5.8249 2.00000
82 -5.7210 2.00000
83 -5.6423 2.00000
84 -5.5257 2.00000
85 -5.5221 2.00000
86 -5.4536 2.00000
87 -5.4336 2.00000
88 -5.4189 2.00000
89 -5.3834 2.00000
90 -5.2985 2.00000
91 -5.2781 2.00000
92 -5.2615 2.00000
93 -5.2052 2.00000
94 -5.1400 2.00000
95 -5.1065 2.00000
96 -5.0549 2.00000
97 -5.0307 2.00000
98 -4.9891 2.00000
99 -4.9769 2.00000
100 -4.9351 2.00000
101 -4.9031 2.00000
102 -4.8276 2.00000
103 -4.7619 2.00000
104 -4.7281 2.00000
105 -4.6485 2.00000
106 -4.6085 2.00000
107 -4.5833 2.00000
108 -4.5605 2.00000
109 -4.5395 2.00000
110 -4.4937 2.00000
111 -4.4769 2.00000
112 -4.3972 2.00000
113 -4.3611 2.00000
114 -4.3154 2.00000
115 -4.2676 2.00000
116 -4.2377 2.00000
117 -4.2084 2.00000
118 -4.1681 2.00000
119 -4.1096 2.00000
120 -4.0407 2.00000
121 -4.0251 2.00000
122 -3.9738 2.00000
123 -3.9391 2.00000
124 -3.9213 2.00000
125 -3.8520 2.00000
126 -3.8442 2.00000
127 -3.7592 2.00000
128 -3.7141 2.00000
129 -3.6801 2.00000
130 -3.6017 2.00000
131 -3.4591 2.00000
132 -3.4086 2.00000
133 -3.3815 2.00000
134 -3.3563 2.00000
135 -3.3067 2.00000
136 -3.2868 2.00000
137 -3.2486 2.00000
138 -3.1571 2.00000
139 -3.1210 2.00000
140 -3.1041 2.00000
141 -3.0575 2.00000
142 -2.9856 2.00000
143 -2.9354 2.00000
144 -2.9164 2.00000
145 -2.6207 2.00000
146 -2.5755 2.00000
147 -2.3964 2.00000
148 -2.3946 2.00000
149 -2.2801 2.00000
150 -2.2745 2.00000
151 -2.2081 2.00000
152 -2.2021 2.00000
153 -2.1027 2.00000
154 -2.0925 2.00000
155 -2.0046 2.00000
156 -1.9758 2.00000
157 -1.9699 2.00000
158 -1.9313 2.00000
159 -1.9056 2.00000
160 -1.8566 2.00000
161 -1.7971 2.00000
162 -1.7157 2.00000
163 -1.6790 2.00000
164 -0.9581 1.11498
165 0.3246 -0.00000
166 0.3365 -0.00000
167 0.7868 -0.00000
168 0.7886 -0.00000
169 1.4461 -0.00000
170 1.4991 -0.00000
171 1.5639 -0.00000
172 1.5769 -0.00000
173 1.5890 -0.00000
174 1.6077 -0.00000
175 1.7203 -0.00000
176 1.7383 -0.00000
177 1.9126 -0.00000
178 1.9378 -0.00000
179 2.1331 -0.00000
180 2.1634 -0.00000
181 2.1813 -0.00000
182 2.1946 -0.00000
183 2.2994 -0.00000
184 2.3081 -0.00000
185 2.3122 -0.00000
186 2.3376 -0.00000
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188 2.3698 -0.00000
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190 2.5478 -0.00000
191 2.5769 -0.00000
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198 3.3696 -0.00000
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200 3.4427 -0.00000
201 3.4801 -0.00000
202 3.4880 -0.00000
203 3.5710 -0.00000
204 3.6159 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7494 2.00000
2 -24.2411 2.00000
3 -24.0427 2.00000
4 -23.3295 2.00000
5 -22.9071 2.00000
6 -21.9747 2.00000
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10 -21.2432 2.00000
11 -21.2430 2.00000
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106 -4.6063 2.00000
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128 -3.4989 2.00000
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130 -3.4784 2.00000
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133 -3.3357 2.00000
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136 -3.0376 2.00000
137 -3.0046 2.00000
138 -2.9641 2.00000
139 -2.8828 2.00000
140 -2.8066 2.00000
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143 -2.6837 2.00000
144 -2.6277 2.00000
145 -2.3309 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29960.05706-35756.54088 29609.73018 116.58049 10.65833 70.43874
Hartree 34361.85645-29381.52665 33522.81580 45.66899 36.74786 53.89128
E(xc) -1328.15364 -1329.79058 -1327.53657 0.31272 -0.19611 -0.07941
Local -68579.64542 60872.00083-67355.64678 -159.68138 -57.69870 -127.52099
n-local 890.04780 907.76687 908.32261 -0.60881 0.03278 3.55254
augment -22.49360 -20.64637 -23.96539 -0.52455 0.60168 0.59557
Kinetic 4566.74504 4544.69220 4504.74810 -3.13134 9.70002 -1.93044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0296579 -19.4879331 -16.9753759 -1.3838813 -0.1541368 -1.0527044
in kB -5.3548925 -14.8450733 -12.9311147 -1.0541816 -0.1174148 -0.8019051
external PRESSURE = -11.0436935 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.399E+02 -.854E+02 0.310E+02 -.449E+02 0.863E+02 -.354E+02 0.507E+01 -.932E+00 0.439E+01 -.104E-04 -.566E-03 -.196E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.807E+00 -.468E+01 -.867E-05 0.274E-03 -.208E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.875E+00 0.470E+01 -.116E-04 0.160E-03 0.201E-05
0.416E+02 -.869E+02 -.273E+02 -.467E+02 0.881E+02 0.316E+02 0.511E+01 -.120E+01 -.430E+01 -.418E-04 -.581E-03 0.931E-05
0.289E+02 -.101E+03 0.241E+02 -.307E+02 0.105E+03 -.301E+02 0.207E+01 -.425E+01 0.605E+01 -.279E-03 -.859E-03 0.239E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.529E+01 0.881E+00 -.470E+01 -.104E-04 0.163E-03 0.499E-05
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.898E+00 0.463E+01 -.118E-04 0.270E-03 0.234E-04
-.227E+02 -.128E+03 0.307E+02 0.268E+02 0.135E+03 -.317E+02 -.417E+01 -.654E+01 0.105E+01 -.392E-04 -.785E-03 -.115E-03
0.381E+02 -.836E+02 0.294E+02 -.433E+02 0.846E+02 -.337E+02 0.520E+01 -.986E+00 0.429E+01 -.270E-04 -.593E-03 -.416E-04
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.354E+02 -.529E+01 0.893E+00 -.466E+01 -.703E-05 0.268E-03 -.201E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.875E+00 0.470E+01 -.124E-04 0.160E-03 -.185E-05
0.332E+02 -.864E+02 -.311E+02 -.381E+02 0.875E+02 0.355E+02 0.493E+01 -.108E+01 -.433E+01 0.169E-04 -.583E-03 -.787E-05
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 -.467E-05 0.158E-03 0.819E-05
-.412E+02 0.110E+03 0.304E+02 0.464E+02 -.111E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 -.953E-05 0.271E-03 0.167E-04
0.907E+01 -.538E+02 -.957E+01 -.936E+01 0.478E+02 0.965E+01 0.301E+00 0.658E+01 -.130E+00 -.813E-04 0.129E-02 0.939E-04
0.514E+02 -.583E+03 -.855E+02 -.584E+02 0.597E+03 0.865E+02 0.678E+01 -.128E+02 -.104E+01 -.457E-03 -.844E-03 -.409E-03
-.221E+03 -.811E+03 -.509E+02 0.265E+03 0.827E+03 0.403E+02 -.436E+02 -.156E+02 0.106E+02 0.415E-02 -.270E-02 0.174E-02
0.119E+03 -.840E+03 0.346E+03 -.134E+03 0.855E+03 -.384E+03 0.157E+02 -.146E+02 0.388E+02 -.194E-02 -.272E-02 -.288E-02
0.331E+02 -.801E+03 -.322E+03 -.416E+02 0.814E+03 0.367E+03 0.853E+01 -.136E+02 -.446E+02 0.160E-02 -.312E-02 0.440E-02
0.203E+03 -.731E+03 -.251E+02 -.229E+03 0.738E+03 0.334E+02 0.256E+02 -.679E+01 -.821E+01 -.427E-02 -.427E-02 -.213E-02
0.114E+02 -.808E+03 -.246E+02 -.955E+01 0.853E+03 0.237E+02 -.190E+01 -.461E+02 0.913E+00 -.151E-03 0.467E-02 0.281E-03
-.245E+03 -.756E+03 0.235E+03 0.278E+03 0.764E+03 -.247E+03 -.323E+02 -.844E+01 0.122E+02 0.200E-02 -.414E-02 -.627E-02
-----------------------------------------------------------------------------------------------
-.583E+02 0.672E+02 0.335E+02 0.171E-12 -.284E-11 0.568E-13 0.583E+02 -.671E+02 -.334E+02 0.606E-03 -.554E-01 -.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50943 7.79255 0.68258 0.002367 0.005250 -0.000880
6.51179 9.75623 4.81889 0.002703 -0.005364 0.010081
0.76237 7.78724 2.09197 -0.005846 0.005062 0.003016
0.76453 9.71271 3.45280 -0.010455 -0.005438 -0.009634
6.59134 13.71975 4.75759 -0.005824 -0.059620 -0.076087
0.81626 13.63601 3.31920 0.015032 -0.026733 -0.008980
6.52524 11.61579 0.70944 -0.011845 0.014400 -0.020077
6.47971 5.81712 4.79253 0.000148 0.005079 -0.000445
0.77287 11.61843 2.10507 0.005717 0.006357 -0.010679
0.73163 5.79890 3.40128 -0.002097 0.013620 -0.003772
2.71057 16.77100 5.59903 0.088428 -0.081072 0.037388
6.51126 7.79980 6.12334 -0.002621 -0.000636 -0.009182
6.51725 9.72934 10.16965 -0.004530 -0.006562 0.005755
0.76548 7.83146 7.52112 -0.005113 -0.004211 0.002171
0.76931 9.82101 8.79934 0.009300 -0.012454 0.008693
6.51941 13.61533 10.30488 0.009281 0.014754 -0.015353
0.78702 13.75398 8.92409 -0.010873 -0.193754 0.032491
6.51996 11.75352 6.08810 -0.002289 -0.002680 0.011241
6.48049 5.79939 10.21580 0.000411 0.014733 0.004251
0.76922 11.82281 7.50166 0.002018 -0.003726 0.006133
0.73478 5.83006 8.82991 -0.003275 0.003991 0.005483
2.67630 7.78841 0.68145 0.007552 0.008624 0.002402
2.67942 9.77896 4.81909 0.006595 0.008212 0.007843
4.59131 7.79649 2.09201 0.009694 0.000397 -0.006962
4.59632 9.72276 3.45351 0.019824 -0.011374 -0.014028
2.74275 13.73767 4.71759 -0.000179 -0.149437 -0.084188
4.67400 13.66223 3.33571 -0.010346 -0.022011 0.036426
2.69907 11.60374 0.73748 0.022606 -0.009839 -0.011762
2.64715 5.82289 4.79065 0.002965 -0.002027 -0.003882
4.62475 11.63440 2.11230 0.008404 0.036701 0.036055
4.56345 5.80656 3.40167 0.005811 0.012097 -0.003015
2.67591 7.81206 6.11502 0.006363 -0.008199 0.000964
2.68142 9.72919 10.17848 0.013224 -0.002052 0.003340
4.59030 7.81201 7.51607 0.010679 0.002965 0.010875
4.59652 9.78934 8.80488 0.003847 0.000669 0.002992
2.69513 13.58925 10.33679 0.008525 -0.004021 0.010940
4.58803 13.69993 8.90560 0.009047 -0.012863 0.008297
2.68455 11.78445 6.08677 0.010707 -0.014908 -0.007892
2.64960 5.79688 10.21676 0.003767 0.005536 0.002399
4.59949 11.77447 7.49825 0.006535 0.022322 0.019800
4.56382 5.81651 8.82793 0.005434 0.006671 0.002830
4.50250 16.76376 8.10368 -0.082547 -0.042017 0.017896
2.77967 15.07557 5.60899 -0.018735 0.054565 0.056159
0.85466 14.93467 2.26546 -0.008697 0.007705 -0.003218
2.56409 4.52205 5.86090 0.002015 -0.003178 0.014792
0.64684 4.48970 2.34104 0.008362 -0.001275 -0.006168
2.79180 14.91151 0.51794 -0.004661 0.009258 0.027460
0.97941 15.27152 8.41311 -0.069003 0.246920 -0.190512
2.56291 4.49263 0.44517 0.005332 -0.009324 0.006073
0.64862 4.54646 7.73926 0.004468 0.000342 -0.009874
6.67012 14.97426 5.80619 0.119391 0.183152 0.050207
4.72367 14.96195 2.28451 -0.001001 0.024743 -0.012413
6.39418 4.51557 5.86219 0.006900 -0.004016 0.008204
4.48028 4.49859 2.33939 0.005735 0.002169 -0.005987
6.59655 14.93882 0.48796 -0.000330 0.017326 0.011542
4.55019 15.10594 8.08875 -0.001180 0.049953 -0.050334
6.39570 4.49311 0.44241 0.009581 0.001653 0.003399
4.48034 4.52780 7.74327 0.008728 0.000176 -0.008236
0.08437 15.03521 1.61715 -0.005264 0.009495 -0.010796
7.15411 4.43351 6.51515 -0.004121 -0.001625 -0.005454
1.40494 4.39875 1.68850 -0.003862 0.000780 0.007260
2.01636 15.05088 1.15262 -0.003775 0.009425 0.012250
0.69866 15.79241 7.61785 0.229923 -0.048300 0.024349
7.15384 4.40139 1.09474 -0.005761 -0.000832 -0.007972
1.41115 4.45098 7.09088 -0.003470 0.008133 0.004765
7.20911 15.78838 5.64346 -0.092836 -0.097070 0.057760
3.94015 15.06927 1.65367 0.004129 0.000079 -0.020722
3.32496 4.42810 6.51046 -0.002076 0.010512 -0.002330
5.23869 4.40763 1.68714 -0.006386 -0.001398 0.007644
5.83213 15.06237 1.14389 0.021665 -0.001773 -0.001446
3.32186 4.40395 1.09707 -0.006068 -0.003389 -0.005965
5.24138 4.43870 7.09213 -0.003765 -0.002355 0.006549
3.29872 19.09816 7.16606 0.014621 0.585491 -0.043244
3.33404 17.43192 7.08537 -0.140057 0.198865 -0.055013
5.98718 17.23471 7.76270 0.049429 0.037132 -0.011127
2.11286 17.26508 4.17433 -0.064024 0.120675 -0.023341
4.23108 17.17243 9.62312 -0.020593 0.019821 0.087706
1.07853 16.76585 6.21492 -0.016744 -0.052670 0.101181
3.33925 20.08896 7.14956 -0.046479 -0.596842 0.051991
4.29600 17.06336 5.03750 -0.100535 -0.280767 -0.068085
-----------------------------------------------------------------------------------
total drift: 0.047058 0.016471 0.087258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8121857310 eV
energy without entropy= -445.7321215337 energy(sigma->0) = -445.78549767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.725 0.924 0.057 1.706
4 0.723 0.934 0.063 1.720
5 0.707 0.918 0.171 1.796
6 0.714 0.915 0.154 1.783
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.888 0.459 1.941
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.781
17 0.707 0.916 0.184 1.807
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.923 0.057 1.704
25 0.723 0.934 0.063 1.719
26 0.705 0.923 0.188 1.816
27 0.715 0.908 0.153 1.777
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.935 0.059 1.721
31 0.706 0.915 0.149 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.716 0.917 0.154 1.787
37 0.706 0.911 0.176 1.793
38 0.727 0.917 0.055 1.698
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.630 0.954 0.484 2.067
43 1.241 2.962 0.005 4.208
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.957 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.938 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.128 0.006 0.000 0.135
74 1.014 2.059 0.006 3.079
75 1.474 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.750 0.006 5.230
78 1.470 3.743 0.003 5.217
79 1.471 3.736 0.006 5.213
80 1.478 3.716 0.004 5.199
--------------------------------------------------
tot 61.80 110.35 5.05 177.20
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 787.273
User time (sec): 785.466
System time (sec): 1.808
Elapsed time (sec): 787.365
Maximum memory used (kb): 1609040.
Average memory used (kb): N/A
Minor page faults: 179910
Major page faults: 0
Voluntary context switches: 8617