iterations/neb0_image06_iter4_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:41:47
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.656 0.520- 76 1.56 43 1.65 78 1.66 74 1.70 80 2.14
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.821- 48 1.54 16 2.37 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.435- 43 1.65 6 2.36 27 2.36 38 2.37
27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 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 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.39
37 0.600 0.541 0.821- 56 1.65 36 2.37 40 2.38 16 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.661 0.742- 77 1.59 75 1.59 56 1.64 74 1.70
43 0.334 0.591 0.527- 11 1.65 26 1.65
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.112 0.599 0.770- 63 0.98 17 1.54
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.532- 66 0.98 5 1.64
52 0.617 0.590 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.072 0.627 0.715- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.530- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.447 0.744 0.645- 79 1.22
74 0.461 0.687 0.634- 42 1.70 11 1.70
75 0.796 0.678 0.722- 42 1.59
76 0.318 0.682 0.391- 11 1.56
77 0.548 0.681 0.877- 42 1.59
78 0.143 0.666 0.569- 11 1.66
79 0.432 0.791 0.664- 73 1.22
80 0.556 0.710 0.496- 11 2.14
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)
0.848920700 0.307563740 0.062702440
0.849493690 0.385262020 0.444367400
0.098808040 0.307362780 0.192634380
0.099141540 0.383377200 0.317783060
0.858059870 0.542183670 0.437834420
0.103087170 0.537484580 0.305964710
0.847599820 0.458766490 0.066209010
0.845286940 0.229669230 0.442140650
0.099176930 0.458473730 0.192283900
0.095132480 0.228933480 0.313872410
0.346339200 0.655610670 0.520449910
0.849340290 0.307997800 0.564796690
0.849336550 0.384191040 0.938917680
0.099073380 0.308904350 0.694256160
0.100112520 0.387340510 0.812797830
0.851862460 0.537298440 0.950062780
0.102012910 0.542055010 0.821291780
0.850939900 0.464269970 0.561120590
0.845271940 0.228911730 0.942585690
0.100480130 0.465694050 0.691214290
0.095399630 0.229983270 0.814990320
0.348904850 0.307573290 0.062821030
0.349696200 0.384686020 0.443727590
0.598991770 0.307697920 0.192574990
0.599943750 0.383799220 0.317781130
0.351376700 0.539319740 0.434642390
0.605881650 0.541088480 0.311806590
0.352453510 0.458557010 0.067890780
0.345062640 0.229369740 0.442048270
0.601265780 0.460553460 0.197847910
0.595205360 0.229235660 0.313941210
0.348592470 0.307622480 0.564656870
0.350493790 0.384276590 0.939397920
0.598878490 0.308304230 0.693403290
0.599856620 0.386327080 0.812130440
0.351915320 0.536940080 0.952208540
0.599571680 0.540586290 0.820827050
0.350628830 0.463124320 0.561629950
0.345351500 0.228927980 0.942730540
0.600843410 0.464552090 0.691110220
0.595258020 0.229668510 0.814834010
0.598216660 0.660868960 0.741837930
0.334021680 0.590769620 0.526894180
0.112638730 0.589644460 0.209926910
0.334259660 0.177933210 0.540723560
0.084047730 0.177216520 0.215992960
0.362516130 0.589322960 0.046539950
0.112181450 0.598870370 0.770301450
0.334245270 0.177388230 0.041065730
0.084448300 0.179300770 0.714255270
0.862745190 0.592848830 0.532129650
0.616702820 0.590322560 0.208476150
0.834093350 0.178349410 0.541131370
0.584419720 0.177570390 0.215892460
0.861995770 0.589904480 0.043949250
0.593871860 0.596287740 0.742549480
0.834329230 0.177381300 0.040949790
0.584204490 0.178829230 0.714555350
0.012634320 0.593955840 0.150000120
0.933290670 0.175073820 0.601329530
0.183015280 0.173683930 0.155836720
0.262600840 0.593834860 0.106769860
0.072458180 0.627138610 0.715007720
0.933246270 0.173846670 0.101179020
0.183871090 0.175616450 0.654348910
0.948934780 0.621308540 0.530424020
0.514370070 0.594739410 0.150564270
0.433275080 0.174615150 0.601017540
0.683367060 0.174005060 0.155711290
0.762873350 0.593867680 0.105353090
0.433266350 0.173890270 0.101206370
0.683513210 0.175381710 0.654470680
0.447016530 0.743653060 0.644911610
0.460690930 0.686620220 0.634120370
0.796050020 0.677661510 0.721577420
0.318272120 0.681662010 0.391445480
0.547832970 0.680502160 0.876511480
0.143281470 0.665635130 0.568784210
0.432176220 0.791021310 0.663799280
0.556019410 0.710367890 0.496424110
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)
0.84892070 0.30756374 0.06270244
0.84949369 0.38526202 0.44436740
0.09880804 0.30736278 0.19263438
0.09914154 0.38337720 0.31778306
0.85805987 0.54218367 0.43783442
0.10308717 0.53748458 0.30596471
0.84759982 0.45876649 0.06620901
0.84528694 0.22966923 0.44214065
0.09917693 0.45847373 0.19228390
0.09513248 0.22893348 0.31387241
0.34633920 0.65561067 0.52044991
0.84934029 0.30799780 0.56479669
0.84933655 0.38419104 0.93891768
0.09907338 0.30890435 0.69425616
0.10011252 0.38734051 0.81279783
0.85186246 0.53729844 0.95006278
0.10201291 0.54205501 0.82129178
0.85093990 0.46426997 0.56112059
0.84527194 0.22891173 0.94258569
0.10048013 0.46569405 0.69121429
0.09539963 0.22998327 0.81499032
0.34890485 0.30757329 0.06282103
0.34969620 0.38468602 0.44372759
0.59899177 0.30769792 0.19257499
0.59994375 0.38379922 0.31778113
0.35137670 0.53931974 0.43464239
0.60588165 0.54108848 0.31180659
0.35245351 0.45855701 0.06789078
0.34506264 0.22936974 0.44204827
0.60126578 0.46055346 0.19784791
0.59520536 0.22923566 0.31394121
0.34859247 0.30762248 0.56465687
0.35049379 0.38427659 0.93939792
0.59887849 0.30830423 0.69340329
0.59985662 0.38632708 0.81213044
0.35191532 0.53694008 0.95220854
0.59957168 0.54058629 0.82082705
0.35062883 0.46312432 0.56162995
0.34535150 0.22892798 0.94273054
0.60084341 0.46455209 0.69111022
0.59525802 0.22966851 0.81483401
0.59821666 0.66086896 0.74183793
0.33402168 0.59076962 0.52689418
0.11263873 0.58964446 0.20992691
0.33425966 0.17793321 0.54072356
0.08404773 0.17721652 0.21599296
0.36251613 0.58932296 0.04653995
0.11218145 0.59887037 0.77030145
0.33424527 0.17738823 0.04106573
0.08444830 0.17930077 0.71425527
0.86274519 0.59284883 0.53212965
0.61670282 0.59032256 0.20847615
0.83409335 0.17834941 0.54113137
0.58441972 0.17757039 0.21589246
0.86199577 0.58990448 0.04394925
0.59387186 0.59628774 0.74254948
0.83432923 0.17738130 0.04094979
0.58420449 0.17882923 0.71455535
0.01263432 0.59395584 0.15000012
0.93329067 0.17507382 0.60132953
0.18301528 0.17368393 0.15583672
0.26260084 0.59383486 0.10676986
0.07245818 0.62713861 0.71500772
0.93324627 0.17384667 0.10117902
0.18387109 0.17561645 0.65434891
0.94893478 0.62130854 0.53042402
0.51437007 0.59473941 0.15056427
0.43327508 0.17461515 0.60101754
0.68336706 0.17400506 0.15571129
0.76287335 0.59386768 0.10535309
0.43326635 0.17389027 0.10120637
0.68351321 0.17538171 0.65447068
0.44701653 0.74365306 0.64491161
0.46069093 0.68662022 0.63412037
0.79605002 0.67766151 0.72157742
0.31827212 0.68166201 0.39144548
0.54783297 0.68050216 0.87651148
0.14328147 0.66563513 0.56878421
0.43217622 0.79102131 0.66379928
0.55601941 0.71036789 0.49642411
position of ions in cartesian coordinates (Angst):
6.50536422 7.78942079 0.67952264
6.50975510 9.75722297 4.81572505
0.75717589 7.78433124 2.08762886
0.75973154 9.70948764 3.44389764
6.57539859 13.73145206 4.74492545
0.78996729 13.61244197 3.31581911
6.49524218 11.61881188 0.71752426
6.47751835 5.81664885 4.79159318
0.76000273 11.61139738 2.08383062
0.72900971 5.79801510 3.40151691
2.65403192 16.60412695 5.64025099
6.50857958 7.80041388 6.12084858
6.50855092 9.73009912 10.17529502
0.75920922 7.82337335 7.52383451
0.76717225 9.80986322 8.80850141
6.52790722 13.60772775 10.29607736
0.78173513 13.72819359 8.90055256
6.52083755 11.75819411 6.08100973
6.47740340 5.79746426 10.21504619
0.76998928 11.79426065 7.49086898
0.73105690 5.82460229 8.83226200
2.67369276 7.78966266 0.68080784
2.67975695 9.74263508 4.80879126
4.59013383 7.79281906 2.08698524
4.59742895 9.72017581 3.44387673
2.69263479 13.65891960 4.71033259
4.64293167 13.70371506 3.37912909
2.70088649 11.61350655 0.73575003
2.64424952 5.80906391 4.79059203
4.60755980 11.66406904 2.14412924
4.56111819 5.80566817 3.40226252
2.67129896 7.79090845 6.11933331
2.68586896 9.73226577 10.18049950
4.58926576 7.80817459 7.51459174
4.59676126 9.78419689 8.80126873
2.69676229 13.59865185 10.31933152
4.59457774 13.69099650 8.89551616
2.68690379 11.72917915 6.08652979
2.64646308 5.79787581 10.21661597
4.60432314 11.76533914 7.48974114
4.56152173 5.81663062 8.83056802
4.58419409 16.73729945 8.03949053
2.55964154 14.96194955 5.71008922
0.86316185 14.93345352 2.27503250
2.56146520 4.50637206 5.85996181
0.64406616 4.48822103 2.34077187
2.77799736 14.92531115 0.50436554
0.85965767 15.16711076 8.34795709
2.56135493 4.49256979 0.44503999
0.64713577 4.54100716 7.74057007
6.61130267 15.01460804 5.76682737
4.72585538 14.95062722 2.25931024
6.39174075 4.51691283 5.86438135
4.47846676 4.49718321 2.33968272
6.60555979 14.94003884 0.47628945
4.55089945 15.10170256 8.04720178
6.39354832 4.49239428 0.44378352
4.47681743 4.52906484 7.74382211
0.09681806 15.04264440 1.62559030
7.15189973 4.43395458 6.51676446
1.40246439 4.39875395 1.68884305
2.01233650 15.03958043 1.15709273
0.55525428 15.88303786 7.74872456
7.15155949 4.40287553 1.09650335
1.40902255 4.44769734 7.09134927
7.27178211 15.73538435 5.74834301
3.94166928 15.06248925 1.63170414
3.32023027 4.42233821 6.51338335
5.23671012 4.40688695 1.68748373
5.84597477 15.04041164 1.14173883
3.32016337 4.40397976 1.09679975
5.23783008 4.44175226 7.09266892
3.42553237 18.83390613 6.98907479
3.53032067 17.38948102 6.87212732
6.10021091 17.16259093 7.81992211
2.43895108 17.26390840 4.24219644
4.19809883 17.23453380 9.49898280
1.09798023 16.85800843 6.16406237
3.31180959 20.03356390 7.19376539
4.26083234 17.99091926 5.37987715
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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) : 0.2105716E+04 (-0.1160235E+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 = 23391.99682606
-Hartree energ DENC = -37567.45550062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32224188
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00332706
eigenvalues EBANDS = -529.23831202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2105.71593525 eV
energy without entropy = 2105.71260819 energy(sigma->0) = 2105.71482623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243062E+04 (-0.2152787E+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 = 23391.99682606
-Hartree energ DENC = -37567.45550062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32224188
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00657387
eigenvalues EBANDS = -2772.30306775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.34557367 eV
energy without entropy = -137.35214755 energy(sigma->0) = -137.34776496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249184E+03 (-0.3198017E+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 = 23391.99682606
-Hartree energ DENC = -37567.45550062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32224188
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02227936
eigenvalues EBANDS = -3097.19262861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.26398776 eV
energy without entropy = -462.24170840 energy(sigma->0) = -462.25656130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1296681E+02 (-0.1291588E+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 = 23391.99682606
-Hartree energ DENC = -37567.45550062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32224188
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02236377
eigenvalues EBANDS = -3110.15935148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.23079505 eV
energy without entropy = -475.20843127 energy(sigma->0) = -475.22334045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4710910E+00 (-0.4708161E+00)
number of electron 325.9999760 magnetization
augmentation part 12.2733908 magnetization
Broyden mixing:
rms(total) = 0.43293E+01 rms(broyden)= 0.43261E+01
rms(prec ) = 0.45215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -37567.45550062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32224188
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02234089
eigenvalues EBANDS = -3110.63046539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.70188607 eV
energy without entropy = -475.67954518 energy(sigma->0) = -475.69443910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2850991E+02 (-0.1489966E+02)
number of electron 325.9999812 magnetization
augmentation part 9.3289458 magnetization
Broyden mixing:
rms(total) = 0.27710E+01 rms(broyden)= 0.27679E+01
rms(prec ) = 0.28239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -37970.99679242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01242683
PAW double counting = 19994.50216337 -19325.83530092
entropy T*S EENTRO = 0.03500064
eigenvalues EBANDS = -2698.78817625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19197849 eV
energy without entropy = -447.22697913 energy(sigma->0) = -447.20364537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2912065E+01 (-0.2449569E+01)
number of electron 325.9999813 magnetization
augmentation part 8.8212006 magnetization
Broyden mixing:
rms(total) = 0.13274E+01 rms(broyden)= 0.13269E+01
rms(prec ) = 0.13726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38006.29911624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44787356
PAW double counting = 26962.77572112 -26293.69938932
entropy T*S EENTRO = 0.02225419
eigenvalues EBANDS = -2664.40595719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27991362 eV
energy without entropy = -444.30216781 energy(sigma->0) = -444.28733168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1196671E+01 (-0.2804717E+01)
number of electron 325.9999789 magnetization
augmentation part 9.4578603 magnetization
Broyden mixing:
rms(total) = 0.11409E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.12663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
1.4911 0.7154 0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38013.38007093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83749322
PAW double counting = 30653.67721663 -29984.07659133
entropy T*S EENTRO = -0.01518335
eigenvalues EBANDS = -2660.39814874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47658425 eV
energy without entropy = -445.46140089 energy(sigma->0) = -445.47152313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.1533689E+01 (-0.5320567E+00)
number of electron 325.9999817 magnetization
augmentation part 9.1059720 magnetization
Broyden mixing:
rms(total) = 0.67211E+00 rms(broyden)= 0.66375E+00
rms(prec ) = 0.70727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
2.0096 0.8114 0.8114 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38034.95063028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.41093599
PAW double counting = 32543.85788142 -31874.54364197
entropy T*S EENTRO = 0.00386892
eigenvalues EBANDS = -2639.60000949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94289513 eV
energy without entropy = -443.94676406 energy(sigma->0) = -443.94418477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4718289E+00 (-0.1655057E+00)
number of electron 325.9999808 magnetization
augmentation part 9.1728488 magnetization
Broyden mixing:
rms(total) = 0.26405E+00 rms(broyden)= 0.26333E+00
rms(prec ) = 0.28706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.3397 0.9623 0.9623 0.4928 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38055.96175320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43226146
PAW double counting = 34615.71477363 -33946.32898919
entropy T*S EENTRO = -0.02303748
eigenvalues EBANDS = -2620.18302169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.47106620 eV
energy without entropy = -443.44802872 energy(sigma->0) = -443.46338704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2416383E-01 (-0.2792755E-01)
number of electron 325.9999810 magnetization
augmentation part 9.1520537 magnetization
Broyden mixing:
rms(total) = 0.18565E+00 rms(broyden)= 0.18561E+00
rms(prec ) = 0.20479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
2.3471 1.4786 0.8984 0.8984 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38068.57472753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68726736
PAW double counting = 35355.02502979 -34685.71096686
entropy T*S EENTRO = -0.02395995
eigenvalues EBANDS = -2608.72824545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.44690237 eV
energy without entropy = -443.42294243 energy(sigma->0) = -443.43891572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9972261E-02 (-0.4622188E-01)
number of electron 325.9999804 magnetization
augmentation part 9.2357159 magnetization
Broyden mixing:
rms(total) = 0.15675E+00 rms(broyden)= 0.15448E+00
rms(prec ) = 0.17845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.2816 2.2816 0.9335 0.9335 0.5812 0.5812 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38069.32728915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81285304
PAW double counting = 35230.60793258 -34561.18495744
entropy T*S EENTRO = -0.05174092
eigenvalues EBANDS = -2608.19237301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45687463 eV
energy without entropy = -443.40513372 energy(sigma->0) = -443.43962766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1003014E-01 (-0.1178958E-01)
number of electron 325.9999808 magnetization
augmentation part 9.1703472 magnetization
Broyden mixing:
rms(total) = 0.60476E-01 rms(broyden)= 0.59107E-01
rms(prec ) = 0.66615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.4154 2.4154 0.9012 0.9012 0.7208 0.5795 0.5795 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38068.56909842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91897827
PAW double counting = 35142.25437406 -34472.80468958
entropy T*S EENTRO = -0.02763940
eigenvalues EBANDS = -2609.09746969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.44684449 eV
energy without entropy = -443.41920509 energy(sigma->0) = -443.43763136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1734714E-02 (-0.2057076E-02)
number of electron 325.9999807 magnetization
augmentation part 9.1943408 magnetization
Broyden mixing:
rms(total) = 0.31009E-01 rms(broyden)= 0.30697E-01
rms(prec ) = 0.36027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.5195 2.5195 0.8905 0.8905 0.9193 0.9193 0.5603 0.5603 0.4621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38068.61287627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94835083
PAW double counting = 35102.45171831 -34432.97271305
entropy T*S EENTRO = -0.03741473
eigenvalues EBANDS = -2609.10434456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.44857920 eV
energy without entropy = -443.41116448 energy(sigma->0) = -443.43610763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1540371E-02 (-0.4631712E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1911148 magnetization
Broyden mixing:
rms(total) = 0.11974E-01 rms(broyden)= 0.11864E-01
rms(prec ) = 0.15625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
2.5500 2.4174 1.3905 0.9820 0.9820 0.7952 0.7952 0.5625 0.5625 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38068.15226585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98098158
PAW double counting = 35080.06826379 -34410.58237723
entropy T*S EENTRO = -0.03470666
eigenvalues EBANDS = -2609.60871547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45011958 eV
energy without entropy = -443.41541292 energy(sigma->0) = -443.43855069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2428409E-02 (-0.1723393E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1895428 magnetization
Broyden mixing:
rms(total) = 0.88561E-02 rms(broyden)= 0.88367E-02
rms(prec ) = 0.11997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.7079 2.5121 1.3967 1.3572 0.9293 0.9293 0.8703 0.8703 0.5616 0.5616
0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38067.74921716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00983557
PAW double counting = 35067.28608967 -34397.80759975
entropy T*S EENTRO = -0.03466131
eigenvalues EBANDS = -2610.03569527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45254799 eV
energy without entropy = -443.41788668 energy(sigma->0) = -443.44099422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2415380E-02 (-0.9344968E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1955969 magnetization
Broyden mixing:
rms(total) = 0.84639E-02 rms(broyden)= 0.83920E-02
rms(prec ) = 0.11181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
3.0232 2.3497 1.9434 1.0832 1.0832 0.9231 0.9231 0.8335 0.8335 0.5606
0.5606 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38066.94541397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00884359
PAW double counting = 35044.54746582 -34375.06441974
entropy T*S EENTRO = -0.03607365
eigenvalues EBANDS = -2610.84406568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45496337 eV
energy without entropy = -443.41888972 energy(sigma->0) = -443.44293882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2073215E-02 (-0.6365328E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1923560 magnetization
Broyden mixing:
rms(total) = 0.40652E-02 rms(broyden)= 0.39974E-02
rms(prec ) = 0.55795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
3.1716 2.2988 2.2988 1.1622 1.1622 1.0265 0.9320 0.9320 0.8172 0.8172
0.5601 0.5601 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38066.39220372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02557387
PAW double counting = 35047.01191611 -34377.53572364
entropy T*S EENTRO = -0.03459736
eigenvalues EBANDS = -2611.41070211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45703658 eV
energy without entropy = -443.42243922 energy(sigma->0) = -443.44550413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1951181E-02 (-0.2948883E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1916705 magnetization
Broyden mixing:
rms(total) = 0.33067E-02 rms(broyden)= 0.32973E-02
rms(prec ) = 0.42605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
3.8099 2.5904 2.4350 1.3535 1.3535 0.9425 0.9425 1.0096 1.0096 0.8019
0.8019 0.5603 0.5603 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38065.78675293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02654663
PAW double counting = 35052.75379349 -34383.27865296
entropy T*S EENTRO = -0.03441094
eigenvalues EBANDS = -2612.01821132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.45898776 eV
energy without entropy = -443.42457682 energy(sigma->0) = -443.44751745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1534906E-02 (-0.3079765E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1917457 magnetization
Broyden mixing:
rms(total) = 0.21100E-02 rms(broyden)= 0.21081E-02
rms(prec ) = 0.25201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
4.8703 2.5647 2.5125 1.4242 1.4242 0.9888 0.9888 0.9482 0.9482 0.8419
0.8419 0.5604 0.5604 0.4605 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38065.12727379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02273922
PAW double counting = 35055.42937958 -34385.95396945
entropy T*S EENTRO = -0.03446674
eigenvalues EBANDS = -2612.67563176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46052267 eV
energy without entropy = -443.42605593 energy(sigma->0) = -443.44903375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5334804E-03 (-0.7564651E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1916206 magnetization
Broyden mixing:
rms(total) = 0.28263E-02 rms(broyden)= 0.28221E-02
rms(prec ) = 0.32461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
5.9183 2.8216 2.5186 1.9937 1.2352 1.2352 1.2256 0.9444 0.9444 0.5603
0.5603 0.4605 0.8217 0.8217 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.76229390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01994708
PAW double counting = 35057.11251591 -34387.63659358
entropy T*S EENTRO = -0.03425421
eigenvalues EBANDS = -2613.03907771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46105615 eV
energy without entropy = -443.42680194 energy(sigma->0) = -443.44963808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2691808E-03 (-0.6734638E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1924093 magnetization
Broyden mixing:
rms(total) = 0.11491E-02 rms(broyden)= 0.11393E-02
rms(prec ) = 0.12795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
6.5375 2.7043 2.3986 2.2343 1.2663 1.2663 1.1147 0.9593 0.9593 0.5603
0.5603 0.4605 0.8326 0.8326 0.8752 0.8752 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.51318686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01660465
PAW double counting = 35058.34644179 -34388.87038401
entropy T*S EENTRO = -0.03447074
eigenvalues EBANDS = -2613.28503042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46132533 eV
energy without entropy = -443.42685459 energy(sigma->0) = -443.44983508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6035286E-04 (-0.9390954E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1927107 magnetization
Broyden mixing:
rms(total) = 0.80472E-03 rms(broyden)= 0.79540E-03
rms(prec ) = 0.88241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
6.9510 2.8357 2.3879 2.3879 1.6429 1.0467 1.0467 0.4605 0.5603 0.5603
0.9180 0.9180 1.0209 1.0209 1.0273 0.8082 0.8082 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.44027360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01594263
PAW double counting = 35057.04894730 -34387.57208416
entropy T*S EENTRO = -0.03458980
eigenvalues EBANDS = -2613.35802832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46138568 eV
energy without entropy = -443.42679588 energy(sigma->0) = -443.44985575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6507996E-04 (-0.1326767E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1928763 magnetization
Broyden mixing:
rms(total) = 0.76053E-03 rms(broyden)= 0.75832E-03
rms(prec ) = 0.86073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
7.1584 2.8410 2.4315 2.0226 2.0226 1.0834 1.0834 0.9358 0.9358 0.5603
0.5603 0.4605 0.9517 0.9517 0.8364 0.8364 0.9339 0.9339 0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.35069492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01474868
PAW double counting = 35057.42430370 -34387.94676990
entropy T*S EENTRO = -0.03466075
eigenvalues EBANDS = -2613.44707784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46145076 eV
energy without entropy = -443.42679001 energy(sigma->0) = -443.44989718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1568208E-04 (-0.3552069E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1928789 magnetization
Broyden mixing:
rms(total) = 0.77475E-03 rms(broyden)= 0.77452E-03
rms(prec ) = 0.88403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
7.4096 2.7722 2.7398 2.1586 2.1586 1.2726 1.2726 1.3041 0.9796 0.9796
0.9433 0.9433 0.5603 0.5603 0.4605 0.8491 0.8491 0.8183 0.8183 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.33379492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01527960
PAW double counting = 35057.77768733 -34388.30058390
entropy T*S EENTRO = -0.03466994
eigenvalues EBANDS = -2613.46408488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46146644 eV
energy without entropy = -443.42679650 energy(sigma->0) = -443.44990980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3919662E-04 (-0.5044240E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1926094 magnetization
Broyden mixing:
rms(total) = 0.28715E-03 rms(broyden)= 0.28117E-03
rms(prec ) = 0.31031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
7.5764 3.4513 2.6793 2.1159 2.1159 1.4455 0.9837 0.9837 1.0343 1.0343
1.0690 1.0690 0.5603 0.5603 0.4605 0.9103 0.9103 0.8377 0.8377 0.8066
0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.26192167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01543210
PAW double counting = 35058.52763564 -34389.05088955
entropy T*S EENTRO = -0.03458228
eigenvalues EBANDS = -2613.53588014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46150564 eV
energy without entropy = -443.42692336 energy(sigma->0) = -443.44997821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1361406E-04 (-0.2051624E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1925142 magnetization
Broyden mixing:
rms(total) = 0.34158E-03 rms(broyden)= 0.33999E-03
rms(prec ) = 0.37984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
7.6079 3.4255 2.6507 2.4484 1.8368 1.8368 1.1746 1.1746 0.9958 0.9958
0.4605 0.5603 0.5603 0.9281 0.9281 0.9505 0.9505 0.8922 0.8922 0.8162
0.8162 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.21780297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01487919
PAW double counting = 35058.48627756 -34389.00952947
entropy T*S EENTRO = -0.03455207
eigenvalues EBANDS = -2613.57949177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46151925 eV
energy without entropy = -443.42696719 energy(sigma->0) = -443.45000190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3804456E-05 (-0.9632558E-07)
number of electron 325.9999807 magnetization
augmentation part 9.1925142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.99682606
-Hartree energ DENC = -38064.19710818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01451446
PAW double counting = 35058.08624943 -34388.60935832
entropy T*S EENTRO = -0.03454545
eigenvalues EBANDS = -2613.59997527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46152306 eV
energy without entropy = -443.42697761 energy(sigma->0) = -443.45000791
--------------------------------------------------------------------------------------------------------
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 -89.6987 2 -89.7400 3 -89.6962 4 -89.7201 5 -89.9227
6 -89.8851 7 -89.5888 8 -90.0380 9 -89.6013 10 -90.0310
11 -91.1433 12 -89.6697 13 -89.7317 14 -89.6906 15 -89.7992
16 -89.8558 17 -89.8982 18 -89.7141 19 -90.0251 20 -89.7222
21 -90.0371 22 -89.6959 23 -89.7544 24 -89.6981 25 -89.7041
26 -90.0760 27 -89.9714 28 -89.5816 29 -90.0422 30 -89.6247
31 -90.0348 32 -89.6745 33 -89.7316 34 -89.6815 35 -89.7789
36 -89.8578 37 -90.1071 38 -89.7543 39 -90.0246 40 -89.7727
41 -90.0383 42 -90.9701 43 -77.0839 44 -76.7498 45 -76.8274
46 -76.8270 47 -76.6659 48 -76.7917 49 -76.8267 50 -76.8290
51 -76.5877 52 -76.8235 53 -76.8209 54 -76.8272 55 -76.6761
56 -76.8902 57 -76.8282 58 -76.8235 59 -39.9396 60 -40.1327
61 -40.1624 62 -39.8424 63 -40.6003 64 -40.1590 65 -40.1338
66 -40.4702 67 -39.9607 68 -40.1430 69 -40.1595 70 -39.8325
71 -40.1603 72 -40.1290 73 -36.5129 74 -70.1316 75 -81.0939
76 -80.9075 77 -80.9648 78 -80.8068 79 -77.0247 80 -80.1896
E-fermi : -0.6493 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.9617 2.00000
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178 1.5009 -0.00000
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200 3.2239 -0.00000
201 3.2667 -0.00000
202 3.2930 -0.00000
203 3.3140 -0.00000
204 3.3367 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5065 2.00000
3 -24.9617 2.00000
4 -24.7111 2.00000
5 -23.5834 2.00000
6 -21.4199 2.00000
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10 -21.3729 2.00000
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14 -20.9336 2.00000
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20 -20.5533 2.00000
21 -20.5272 2.00000
22 -20.4807 2.00000
23 -16.6361 2.00000
24 -11.7232 2.00000
25 -11.7093 2.00000
26 -11.2069 2.00000
27 -11.1251 2.00000
28 -11.0522 2.00000
29 -10.8893 2.00000
30 -10.7398 2.00000
31 -10.7167 2.00000
32 -10.7125 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.9614 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29361.30535-34924.79386 28955.41981 198.17098 -102.95759 39.59542
Hartree 33805.64043-28607.29289 32865.80188 112.85326 -47.66484 36.17636
E(xc) -1328.48035 -1329.82276 -1327.66400 0.33864 -0.09388 -0.19132
Local -67436.32957 59268.19309-66039.33965 -308.41475 136.09734 -83.71937
n-local 891.98879 912.66590 911.65030 0.19668 -2.79275 2.79828
augment -22.39153 -20.71365 -25.10433 -0.23382 1.48498 1.42392
Kinetic 4583.42159 4537.81154 4500.57605 -2.78599 14.72157 3.67422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2886327 -19.3959805 -14.1032881 0.1250045 -1.2051491 -0.2424886
in kB -0.2198680 -14.7750277 -10.7432812 0.0952230 -0.9180310 -0.1847174
external PRESSURE = -8.5793923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 0.504E-04 -.165E-03 0.767E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 0.398E-04 -.450E-05 -.429E-04
0.618E+01 -.994E+02 -.962E+01 -.674E+01 0.101E+03 0.101E+02 -.158E+00 0.141E+01 0.397E+00 0.377E-03 -.170E-02 -.575E-03
0.391E+02 -.506E+03 -.101E+03 -.481E+02 0.516E+03 0.107E+03 0.875E+01 -.995E+01 -.559E+01 0.268E-02 0.199E-02 -.331E-02
-.222E+03 -.783E+03 -.739E+02 0.267E+03 0.798E+03 0.675E+02 -.449E+02 -.145E+02 0.618E+01 -.342E-02 0.288E-02 -.363E-02
0.801E+02 -.780E+03 0.385E+03 -.871E+02 0.805E+03 -.430E+03 0.666E+01 -.251E+02 0.434E+02 0.352E-02 0.237E-02 0.528E-02
0.532E+02 -.794E+03 -.334E+03 -.650E+02 0.810E+03 0.379E+03 0.116E+02 -.163E+02 -.449E+02 -.153E-02 0.242E-02 -.539E-02
0.214E+03 -.745E+03 -.975E+01 -.247E+03 0.757E+03 0.199E+02 0.329E+02 -.119E+02 -.983E+01 0.350E-02 0.339E-02 0.113E-02
0.369E+02 -.818E+03 -.667E+02 -.395E+02 0.845E+03 0.708E+02 0.296E+01 -.304E+02 -.465E+01 0.860E-03 -.603E-02 -.185E-02
-.231E+03 -.850E+03 0.269E+03 0.242E+03 0.864E+03 -.282E+03 -.103E+02 -.142E+02 0.120E+02 -.433E-02 -.373E-02 0.109E-01
-----------------------------------------------------------------------------------------------
-.105E+03 0.482E+02 0.339E+02 0.000E+00 -.114E-11 -.171E-12 0.106E+03 -.482E+02 -.338E+02 0.218E-02 0.538E-01 0.237E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78942 0.67952 0.002112 0.001746 0.037392
6.50976 9.75722 4.81573 -0.002195 0.007189 0.003275
0.75718 7.78433 2.08763 0.002571 -0.002349 -0.031920
0.75973 9.70949 3.44390 -0.009369 0.011080 -0.005109
6.57540 13.73145 4.74493 0.039182 -0.324084 -0.334877
0.78997 13.61244 3.31582 -0.030371 -0.038807 0.112794
6.49524 11.61881 0.71752 -0.008644 0.051355 0.011052
6.47752 5.81665 4.79159 -0.000323 -0.001139 -0.028721
0.76000 11.61140 2.08383 0.013038 -0.001452 -0.019832
0.72901 5.79802 3.40152 -0.000020 -0.006360 0.028510
2.65403 16.60413 5.64025 -2.072481 0.480521 0.913662
6.50858 7.80041 6.12085 0.000844 -0.000364 0.032804
6.50855 9.73010 10.17530 -0.008448 0.010575 0.001536
0.75921 7.82337 7.52383 0.003503 0.000442 -0.032431
0.76717 9.80986 8.80850 0.003522 0.000439 0.000556
6.52791 13.60773 10.29608 -0.018261 -0.110683 -0.212322
0.78174 13.72819 8.90055 -0.210853 -2.527059 1.315472
6.52084 11.75819 6.08101 0.002692 -0.037294 0.020766
6.47740 5.79746 10.21505 0.005360 -0.007020 -0.023652
0.76999 11.79426 7.49087 -0.018095 -0.003702 -0.017905
0.73106 5.82460 8.83226 0.003015 -0.003443 0.018363
2.67369 7.78966 0.68081 0.005715 0.002893 0.037244
2.67976 9.74264 4.80879 0.003181 0.017756 -0.023726
4.59013 7.79282 2.08699 0.001408 0.012153 -0.036071
4.59743 9.72018 3.44388 0.001299 0.017851 0.009947
2.69263 13.65892 4.71033 0.018868 -0.517856 -0.534579
4.64293 13.70372 3.37913 0.074727 -0.306275 0.029976
2.70089 11.61351 0.73575 0.009069 0.046240 0.012929
2.64425 5.80906 4.79059 0.004114 -0.005209 -0.039598
4.60756 11.66407 2.14413 -0.022621 -0.046540 0.007014
4.56112 5.80567 3.40226 0.003559 -0.005262 0.033172
2.67130 7.79091 6.11933 0.002388 0.012437 0.045507
2.68587 9.73227 10.18050 -0.000328 0.010455 0.004313
4.58927 7.80817 7.51459 0.006142 -0.003657 -0.034740
4.59676 9.78420 8.80127 -0.008163 0.006652 0.023150
2.69676 13.59865 10.31933 -0.071728 -0.099209 -0.224609
4.59458 13.69100 8.89552 0.012570 -0.230089 0.372509
2.68690 11.72918 6.08653 0.015703 -0.021046 0.064659
2.64646 5.79788 10.21662 0.003417 -0.008124 -0.021807
4.60432 11.76534 7.48974 0.001574 0.030039 -0.032141
4.56152 5.81663 8.83057 0.002820 -0.008117 0.023215
4.58419 16.73730 8.03949 0.927359 -0.569910 0.740682
2.55964 14.96195 5.71009 0.997096 0.894366 -0.145122
0.86316 14.93345 2.27503 0.022076 0.047105 0.033399
2.56147 4.50637 5.85996 0.001303 0.007672 0.003154
0.64407 4.48822 2.34077 -0.002032 0.001076 -0.004679
2.77800 14.92531 0.50437 0.059082 0.073197 0.053227
0.85966 15.16711 8.34796 0.278142 3.150618 -1.332778
2.56135 4.49257 0.44504 -0.002327 -0.000962 0.003888
0.64714 4.54101 7.74057 -0.002137 0.003031 -0.006933
6.61130 15.01461 5.76683 -0.173364 0.262520 0.288560
4.72586 14.95063 2.25931 -0.062308 0.193398 0.161991
6.39174 4.51691 5.86438 -0.000156 0.003061 0.001539
4.47847 4.49718 2.33968 -0.001275 0.005250 -0.003002
6.60556 14.94004 0.47629 0.016917 0.064968 0.049444
4.55090 15.10170 8.04720 -0.172304 0.302173 -0.214624
6.39355 4.49239 0.44378 -0.002626 0.002265 0.003264
4.47682 4.52906 7.74382 -0.001198 -0.000508 -0.005935
0.09682 15.04264 1.62559 -0.018260 -0.022627 -0.014273
7.15190 4.43395 6.51676 0.002308 -0.000353 -0.000666
1.40246 4.39875 1.68884 0.002999 -0.000602 -0.000352
2.01234 15.03958 1.15709 -0.009978 -0.022473 -0.028101
0.55525 15.88304 7.74872 0.072409 -0.483966 0.213182
7.15156 4.40288 1.09650 0.002134 -0.002004 -0.002642
1.40902 4.44770 7.09135 0.000662 -0.002173 0.001707
7.27178 15.73538 5.74834 0.080085 0.075725 -0.186824
3.94167 15.06249 1.63170 -0.051129 -0.033111 -0.056416
3.32023 4.42234 6.51338 0.005281 -0.001324 -0.000961
5.23671 4.40689 1.68748 0.001849 -0.000208 0.000461
5.84597 15.04041 1.14174 0.028159 -0.007284 -0.051927
3.32016 4.40398 1.09680 -0.000192 0.000367 -0.000857
5.23783 4.44175 7.09267 0.003148 -0.003952 -0.000107
3.42553 18.83391 6.98907 -0.715668 3.403687 0.883859
3.53032 17.38948 6.87213 -0.174235 0.352198 0.628123
6.10021 17.16259 7.81992 0.104294 0.167195 -0.174664
2.43895 17.26391 4.24220 -0.335792 -0.463977 -1.690876
4.19810 17.23453 9.49898 -0.201563 0.104006 -0.036832
1.09798 16.85801 6.16406 -0.308130 0.012531 0.337270
3.31181 20.03356 7.19377 0.398116 -3.720250 -0.585767
4.26083 17.99092 5.37988 1.470763 -0.195409 -0.365187
-----------------------------------------------------------------------------------
total drift: 0.076399 0.012396 0.075193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.4615230590 eV
energy without entropy= -443.4269776117 energy(sigma->0) = -443.45000791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.928 0.171 1.802
6 0.708 0.930 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.937 0.478 2.039
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.919 0.151 1.783
17 0.705 0.951 0.227 1.883
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.927 0.167 1.800
27 0.709 0.920 0.152 1.781
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.931 0.058 1.715
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.920 0.152 1.784
37 0.705 0.908 0.165 1.778
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.965 0.495 2.089
43 1.244 2.958 0.006 4.208
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.229 3.017 0.008 4.253
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.956 0.010 4.207
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.098 0.003 0.000 0.102
74 1.016 2.065 0.011 3.092
75 1.474 3.754 0.006 5.233
76 1.477 3.762 0.007 5.246
77 1.475 3.747 0.006 5.229
78 1.470 3.759 0.004 5.233
79 1.476 3.669 0.002 5.147
80 1.501 3.610 0.004 5.115
--------------------------------------------------
tot 61.79 110.46 5.09 177.33
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 792.376
User time (sec): 790.672
System time (sec): 1.704
Elapsed time (sec): 792.429
Maximum memory used (kb): 1580284.
Average memory used (kb): N/A
Minor page faults: 170493
Major page faults: 0
Voluntary context switches: 8401