iterations/neb0_image05_iter10_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 10:10:32
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 0.307 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 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.337 0.657 0.524- 78 1.59 76 1.61 43 1.63 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.100 0.538 0.826- 48 1.72 16 2.33 36 2.36 20 2.36
18 0.851 0.464 0.562- 2 2.37 20 2.37 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 0.465 0.692- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37
28 0.352 0.458 0.067- 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 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 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.599 0.540 0.823- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 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 0.464 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.603 0.660 0.743- 75 1.58 77 1.58 56 1.62 74 1.74
43 0.345 0.592 0.524- 11 1.63 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.600 0.763- 63 0.97 17 1.72
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 0.857 0.594 0.530- 66 0.98 5 1.67
52 0.616 0.590 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.742- 42 1.62 37 1.67
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 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.056 0.627 0.718- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.445 0.746 0.647- 79 1.04
74 0.464 0.687 0.633- 11 1.72 42 1.74
75 0.800 0.677 0.721- 42 1.58
76 0.337 0.681 0.386- 11 1.61
77 0.550 0.681 0.876- 42 1.58
78 0.140 0.667 0.563- 11 1.59
79 0.431 0.786 0.664- 73 1.04
80 0.565 0.728 0.510-
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)
0.848673260 0.307358510 0.062924640
0.849176320 0.385217320 0.444481630
0.098557420 0.307201670 0.192717290
0.098851930 0.383284850 0.317792930
0.857287190 0.541453980 0.436222030
0.103032070 0.537370450 0.306763100
0.847823180 0.458636250 0.065996580
0.845030370 0.229472810 0.442070320
0.099193900 0.458395060 0.192414570
0.094924800 0.228745410 0.313985900
0.337002030 0.656594850 0.523603770
0.848969390 0.307850040 0.564705330
0.849254060 0.383946940 0.938986320
0.098766740 0.308567520 0.693993520
0.099838300 0.386883700 0.812586540
0.851172210 0.537021480 0.949434120
0.099666340 0.538465000 0.825909690
0.850679370 0.464122630 0.561565030
0.845054220 0.228707420 0.942609120
0.099956150 0.465218700 0.691521580
0.095142310 0.229709340 0.815003670
0.348617790 0.307356400 0.063028110
0.349446720 0.384724430 0.443829420
0.598712660 0.307454780 0.192633950
0.599632950 0.383598160 0.317766690
0.352320410 0.538652690 0.432914690
0.606090540 0.539784920 0.310751540
0.351688580 0.458453660 0.067402480
0.344932360 0.229207800 0.441940640
0.600790090 0.459902390 0.196683880
0.595017060 0.228955950 0.314005400
0.348418680 0.307541690 0.564646470
0.350044510 0.384008560 0.939389530
0.598663010 0.308097280 0.693316810
0.599590260 0.386066760 0.812240340
0.350690880 0.536740000 0.951243110
0.598893680 0.540010810 0.822588240
0.350370010 0.463112540 0.562268100
0.345067440 0.228709960 0.942724760
0.600593390 0.464372770 0.691388400
0.595001080 0.229464180 0.814922360
0.603359530 0.659944190 0.743406400
0.344518370 0.592144450 0.524493430
0.112482010 0.589636690 0.210711020
0.334052640 0.177895260 0.540919860
0.083842460 0.177091580 0.215996320
0.362326070 0.589196470 0.046487860
0.118389850 0.600304340 0.762674560
0.333987860 0.177195990 0.041078570
0.084194410 0.179002080 0.714402850
0.857365160 0.593803420 0.529649700
0.615760470 0.590167540 0.209387370
0.833919440 0.178250660 0.541286870
0.584178210 0.177330450 0.215885670
0.862138970 0.589747650 0.044070180
0.592544590 0.596025120 0.742052970
0.834107330 0.177204820 0.040988750
0.583989300 0.178643040 0.714645900
0.012381370 0.593747880 0.150542970
0.933135570 0.174940430 0.601478540
0.182827250 0.173536930 0.155849890
0.262240990 0.593669000 0.106543060
0.055969690 0.627468400 0.718166160
0.933019600 0.173677050 0.101227800
0.183597810 0.175361160 0.654477570
0.947265930 0.621349390 0.527181490
0.513755730 0.594282200 0.150543170
0.433106040 0.174543490 0.601194210
0.683113650 0.173762530 0.155682360
0.762779810 0.593694280 0.105065420
0.433008790 0.173680480 0.101210330
0.683311230 0.175195580 0.654568970
0.444784040 0.745543380 0.647372310
0.464252900 0.686919250 0.633406870
0.799740770 0.676633740 0.720957460
0.336880690 0.680826490 0.385815540
0.550021650 0.680694030 0.876113170
0.140364020 0.666748690 0.563369390
0.431218320 0.785926350 0.663991390
0.565476500 0.728210180 0.510382400
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)
0.84867326 0.30735851 0.06292464
0.84917632 0.38521732 0.44448163
0.09855742 0.30720167 0.19271729
0.09885193 0.38328485 0.31779293
0.85728719 0.54145398 0.43622203
0.10303207 0.53737045 0.30676310
0.84782318 0.45863625 0.06599658
0.84503037 0.22947281 0.44207032
0.09919390 0.45839506 0.19241457
0.09492480 0.22874541 0.31398590
0.33700203 0.65659485 0.52360377
0.84896939 0.30785004 0.56470533
0.84925406 0.38394694 0.93898632
0.09876674 0.30856752 0.69399352
0.09983830 0.38688370 0.81258654
0.85117221 0.53702148 0.94943412
0.09966634 0.53846500 0.82590969
0.85067937 0.46412263 0.56156503
0.84505422 0.22870742 0.94260912
0.09995615 0.46521870 0.69152158
0.09514231 0.22970934 0.81500367
0.34861779 0.30735640 0.06302811
0.34944672 0.38472443 0.44382942
0.59871266 0.30745478 0.19263395
0.59963295 0.38359816 0.31776669
0.35232041 0.53865269 0.43291469
0.60609054 0.53978492 0.31075154
0.35168858 0.45845366 0.06740248
0.34493236 0.22920780 0.44194064
0.60079009 0.45990239 0.19668388
0.59501706 0.22895595 0.31400540
0.34841868 0.30754169 0.56464647
0.35004451 0.38400856 0.93938953
0.59866301 0.30809728 0.69331681
0.59959026 0.38606676 0.81224034
0.35069088 0.53674000 0.95124311
0.59889368 0.54001081 0.82258824
0.35037001 0.46311254 0.56226810
0.34506744 0.22870996 0.94272476
0.60059339 0.46437277 0.69138840
0.59500108 0.22946418 0.81492236
0.60335953 0.65994419 0.74340640
0.34451837 0.59214445 0.52449343
0.11248201 0.58963669 0.21071102
0.33405264 0.17789526 0.54091986
0.08384246 0.17709158 0.21599632
0.36232607 0.58919647 0.04648786
0.11838985 0.60030434 0.76267456
0.33398786 0.17719599 0.04107857
0.08419441 0.17900208 0.71440285
0.85736516 0.59380342 0.52964970
0.61576047 0.59016754 0.20938737
0.83391944 0.17825066 0.54128687
0.58417821 0.17733045 0.21588567
0.86213897 0.58974765 0.04407018
0.59254459 0.59602512 0.74205297
0.83410733 0.17720482 0.04098875
0.58398930 0.17864304 0.71464590
0.01238137 0.59374788 0.15054297
0.93313557 0.17494043 0.60147854
0.18282725 0.17353693 0.15584989
0.26224099 0.59366900 0.10654306
0.05596969 0.62746840 0.71816616
0.93301960 0.17367705 0.10122780
0.18359781 0.17536116 0.65447757
0.94726593 0.62134939 0.52718149
0.51375573 0.59428220 0.15054317
0.43310604 0.17454349 0.60119421
0.68311365 0.17376253 0.15568236
0.76277981 0.59369428 0.10506542
0.43300879 0.17368048 0.10121033
0.68331123 0.17519558 0.65456897
0.44478404 0.74554338 0.64737231
0.46425290 0.68691925 0.63340687
0.79974077 0.67663374 0.72095746
0.33688069 0.68082649 0.38581554
0.55002165 0.68069403 0.87611317
0.14036402 0.66674869 0.56336939
0.43121832 0.78592635 0.66399139
0.56547650 0.72821018 0.51038240
position of ions in cartesian coordinates (Angst):
6.50346806 7.78422310 0.68193068
6.50732306 9.75609089 4.81696299
0.75525537 7.78025093 2.08852738
0.75751222 9.70714877 3.44400461
6.56947747 13.71297179 4.72745156
0.78954506 13.60955149 3.32447147
6.49695381 11.61551339 0.71522210
6.47555223 5.81167428 4.79083100
0.76013278 11.60940497 2.08524672
0.72741823 5.79325200 3.40274683
2.58248026 16.62905249 5.67443019
6.50573733 7.79667168 6.11985848
6.50791879 9.72391699 10.17603889
0.75685941 7.81484273 7.52098821
0.76507088 9.79829396 8.80621161
6.52261776 13.60071341 10.28926441
0.76375313 13.63727228 8.95059805
6.51884108 11.75446255 6.08582624
6.47573499 5.79228986 10.21530011
0.76597397 11.78222184 7.49419916
0.72908504 5.81766469 8.83240667
2.67149299 7.78416966 0.68305202
2.67784516 9.74360786 4.80989482
4.58799498 7.78666125 2.08762420
4.59504726 9.71508372 3.44372024
2.69986653 13.64202576 4.69160905
4.64453242 13.67070084 3.36769523
2.69502476 11.61088908 0.73045820
2.64325117 5.80496258 4.78942562
4.60391454 11.64757991 2.13151435
4.55967523 5.79858418 3.40295816
2.66996719 7.78886235 6.11922060
2.68242608 9.72547759 10.18040858
4.58761451 7.80293333 7.51365453
4.59472012 9.77760398 8.80245975
2.68737928 13.59358459 10.30886891
4.58938216 13.67642178 8.91460263
2.68492042 11.72888081 6.09344559
2.64428630 5.79235419 10.21655333
4.60240721 11.76079765 7.49275585
4.55955278 5.81145572 8.83152550
4.62360441 16.71387854 8.05648844
2.64007872 14.99676877 5.68407167
0.86196089 14.93325674 2.28353011
2.55987879 4.50541093 5.86208916
0.64249316 4.48505677 2.34080828
2.77654091 14.92210764 0.50380103
0.90723326 15.20342778 8.26530250
2.55938237 4.48770108 0.44517914
0.64519018 4.53344248 7.74216943
6.57007496 15.03878418 5.73995151
4.71863406 14.94670115 2.26918537
6.39040806 4.51441187 5.86606654
4.47661604 4.49110644 2.33960914
6.60665714 14.93606693 0.47760000
4.54072845 15.09505139 8.04182097
6.39184788 4.48792471 0.44420574
4.47516840 4.52434936 7.74480343
0.09487968 15.03737756 1.63147331
7.15071119 4.43057632 6.51837932
1.40102350 4.39503100 1.68898578
2.00957893 15.03537983 1.15463484
0.42890133 15.89139019 7.78295340
7.14982250 4.39857970 1.09703199
1.40692838 4.44123181 7.09274359
7.25899355 15.73641892 5.71320287
3.93696153 15.05090985 1.63147547
3.31893490 4.42052334 6.51529796
5.23476821 4.40074459 1.68717021
5.84525796 15.03602007 1.13862127
3.31818966 4.39866657 1.09684266
5.23628229 4.43703830 7.09373412
3.40842458 18.88178075 7.01574204
3.55761640 17.39705431 6.86439494
6.12849349 17.13656143 7.81320344
2.58155042 17.24274785 4.18118332
4.21487091 17.23939314 9.49466621
1.07562352 16.88621067 6.10538056
3.30446911 19.90452793 7.19584733
4.33330297 18.44279666 5.53114677
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2351
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092313E+04 (-0.1160813E+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 = 23056.97354832
-Hartree energ DENC = -37240.19857786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88350240
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01033716
eigenvalues EBANDS = -534.44331178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.31285112 eV
energy without entropy = 2092.30251396 energy(sigma->0) = 2092.30940540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2228822E+04 (-0.2133060E+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 = 23056.97354832
-Hartree energ DENC = -37240.19857786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88350240
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00373718
eigenvalues EBANDS = -2763.25873972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.50917680 eV
energy without entropy = -136.51291398 energy(sigma->0) = -136.51042253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3265569E+03 (-0.3216874E+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 = 23056.97354832
-Hartree energ DENC = -37240.19857786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88350240
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03141620
eigenvalues EBANDS = -3089.78048063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.06607109 eV
energy without entropy = -463.03465488 energy(sigma->0) = -463.05559902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1308513E+02 (-0.1303581E+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 = 23056.97354832
-Hartree energ DENC = -37240.19857786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88350240
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079394
eigenvalues EBANDS = -3102.86623514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.15120333 eV
energy without entropy = -476.12040939 energy(sigma->0) = -476.14093869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4635336E+00 (-0.4633142E+00)
number of electron 325.9999722 magnetization
augmentation part 12.2572049 magnetization
Broyden mixing:
rms(total) = 0.42932E+01 rms(broyden)= 0.42899E+01
rms(prec ) = 0.44942E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37240.19857786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88350240
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03077238
eigenvalues EBANDS = -3103.32979029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.61473692 eV
energy without entropy = -476.58396454 energy(sigma->0) = -476.60447946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2781649E+02 (-0.1503126E+02)
number of electron 325.9999765 magnetization
augmentation part 8.6329466 magnetization
Broyden mixing:
rms(total) = 0.34363E+01 rms(broyden)= 0.34338E+01
rms(prec ) = 0.36752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37642.21162091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53979616
PAW double counting = 19896.15904686 -19227.42069214
entropy T*S EENTRO = 0.01585464
eigenvalues EBANDS = -2693.73605467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.79824753 eV
energy without entropy = -448.81410217 energy(sigma->0) = -448.80353241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1648438E+01 (-0.1640197E+02)
number of electron 325.9999757 magnetization
augmentation part 9.4123659 magnetization
Broyden mixing:
rms(total) = 0.19256E+01 rms(broyden)= 0.19229E+01
rms(prec ) = 0.20543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
1.1820 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37661.69843157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98987572
PAW double counting = 24553.11243973 -23883.24170339
entropy T*S EENTRO = -0.01481159
eigenvalues EBANDS = -2677.44947690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.44668547 eV
energy without entropy = -450.43187388 energy(sigma->0) = -450.44174828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4980929E+01 (-0.9968243E+00)
number of electron 325.9999754 magnetization
augmentation part 9.1655996 magnetization
Broyden mixing:
rms(total) = 0.11877E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.12447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
1.2595 0.9592 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37704.32929693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19077269
PAW double counting = 29666.40181458 -28997.02758363
entropy T*S EENTRO = 0.02079741
eigenvalues EBANDS = -2633.57768299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46575635 eV
energy without entropy = -445.48655376 energy(sigma->0) = -445.47268882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4585970E+00 (-0.2581177E+01)
number of electron 325.9999757 magnetization
augmentation part 9.4045978 magnetization
Broyden mixing:
rms(total) = 0.86105E+00 rms(broyden)= 0.85846E+00
rms(prec ) = 0.99896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
1.9974 0.9204 0.6408 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37720.73996809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32549311
PAW double counting = 32138.25510900 -31469.35837958
entropy T*S EENTRO = -0.02348755
eigenvalues EBANDS = -2618.32134880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00715939 eV
energy without entropy = -444.98367184 energy(sigma->0) = -444.99933021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7350646E+00 (-0.1409380E+01)
number of electron 325.9999750 magnetization
augmentation part 8.9887997 magnetization
Broyden mixing:
rms(total) = 0.10731E+01 rms(broyden)= 0.10673E+01
rms(prec ) = 0.11236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
1.9902 0.9218 0.6313 0.3869 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37737.70253301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46827774
PAW double counting = 35039.60565979 -34370.76631685
entropy T*S EENTRO = 0.01839183
eigenvalues EBANDS = -2605.22112602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74222400 eV
energy without entropy = -445.76061582 energy(sigma->0) = -445.74835461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4200193E+00 (-0.1016993E+00)
number of electron 325.9999750 magnetization
augmentation part 8.9717640 magnetization
Broyden mixing:
rms(total) = 0.99630E+00 rms(broyden)= 0.99616E+00
rms(prec ) = 0.10486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
1.8525 0.9055 0.6660 0.3947 0.3926 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37738.01727467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45240761
PAW double counting = 34994.76994753 -34325.85461083
entropy T*S EENTRO = 0.00553136
eigenvalues EBANDS = -2604.53362827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32220474 eV
energy without entropy = -445.32773611 energy(sigma->0) = -445.32404853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.7377497E+00 (-0.5003583E-01)
number of electron 325.9999751 magnetization
augmentation part 9.0259136 magnetization
Broyden mixing:
rms(total) = 0.70371E+00 rms(broyden)= 0.70360E+00
rms(prec ) = 0.74368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
1.8463 1.8463 1.1145 0.6258 0.6258 0.5176 0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37736.26404147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12851741
PAW double counting = 34390.23549996 -33721.12767808
entropy T*S EENTRO = 0.00437895
eigenvalues EBANDS = -2605.41655437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58445506 eV
energy without entropy = -444.58883401 energy(sigma->0) = -444.58591471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5912411E+00 (-0.1357608E+01)
number of electron 325.9999756 magnetization
augmentation part 9.5198655 magnetization
Broyden mixing:
rms(total) = 0.10994E+01 rms(broyden)= 0.10932E+01
rms(prec ) = 0.12144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
2.2314 1.2203 1.2203 0.5725 0.5725 0.6152 0.4813 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37743.16795246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68510880
PAW double counting = 33735.02304019 -33065.39781485
entropy T*S EENTRO = 0.00221574
eigenvalues EBANDS = -2600.17571612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17569619 eV
energy without entropy = -445.17791192 energy(sigma->0) = -445.17643476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7706513E+00 (-0.8387814E-01)
number of electron 325.9999755 magnetization
augmentation part 9.3428354 magnetization
Broyden mixing:
rms(total) = 0.65957E+00 rms(broyden)= 0.65932E+00
rms(prec ) = 0.71368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
2.2554 1.4016 0.6087 0.6087 0.8986 0.6359 0.6359 0.3915 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37742.47847479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93483395
PAW double counting = 34010.35998896 -33340.81680620
entropy T*S EENTRO = -0.06269917
eigenvalues EBANDS = -2600.19731015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40504487 eV
energy without entropy = -444.34234570 energy(sigma->0) = -444.38414515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1944793E+00 (-0.1349810E+00)
number of electron 325.9999753 magnetization
augmentation part 9.1739233 magnetization
Broyden mixing:
rms(total) = 0.24644E+00 rms(broyden)= 0.24285E+00
rms(prec ) = 0.25661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
2.3720 1.4781 0.7637 0.7637 0.9183 0.5442 0.5442 0.5582 0.5582 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.47518682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06715483
PAW double counting = 34339.29789640 -33669.78925229
entropy T*S EENTRO = -0.02570241
eigenvalues EBANDS = -2601.14089778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21056554 eV
energy without entropy = -444.18486313 energy(sigma->0) = -444.20199807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1567431E-01 (-0.1637697E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1396798 magnetization
Broyden mixing:
rms(total) = 0.12603E+00 rms(broyden)= 0.12497E+00
rms(prec ) = 0.13696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
2.4668 1.5530 0.8425 0.8425 0.9076 0.9076 0.5766 0.5766 0.5921 0.3689
0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.49315469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19131548
PAW double counting = 34536.01410919 -33866.51986108
entropy T*S EENTRO = -0.02688547
eigenvalues EBANDS = -2601.21583719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19489123 eV
energy without entropy = -444.16800576 energy(sigma->0) = -444.18592941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6638217E-02 (-0.4619213E-02)
number of electron 325.9999753 magnetization
augmentation part 9.1515539 magnetization
Broyden mixing:
rms(total) = 0.73330E-01 rms(broyden)= 0.73240E-01
rms(prec ) = 0.81004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
2.5092 1.5809 1.1202 0.8741 0.8741 0.5852 0.5852 0.7068 0.7068 0.3701
0.5217 0.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.34074284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24731602
PAW double counting = 34574.44463754 -33904.91218798
entropy T*S EENTRO = -0.02593209
eigenvalues EBANDS = -2601.45676620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18825301 eV
energy without entropy = -444.16232092 energy(sigma->0) = -444.17960898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.3813016E-02 (-0.1306032E-02)
number of electron 325.9999753 magnetization
augmentation part 9.1623549 magnetization
Broyden mixing:
rms(total) = 0.46109E-01 rms(broyden)= 0.46074E-01
rms(prec ) = 0.49899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.6625 1.8584 1.3467 1.0241 1.0241 0.8302 0.8302 0.5796 0.5796 0.7869
0.5864 0.3696 0.4660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.62180178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29051622
PAW double counting = 34595.05931173 -33925.51673665
entropy T*S EENTRO = -0.02292846
eigenvalues EBANDS = -2601.22822358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18444000 eV
energy without entropy = -444.16151154 energy(sigma->0) = -444.17679718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2582180E-02 (-0.1466296E-02)
number of electron 325.9999753 magnetization
augmentation part 9.1755487 magnetization
Broyden mixing:
rms(total) = 0.37749E-01 rms(broyden)= 0.37594E-01
rms(prec ) = 0.40625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
2.6855 2.2960 1.2168 1.1215 1.1215 0.8515 0.8515 0.8392 0.8392 0.5785
0.5785 0.5741 0.3697 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.88009211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35052606
PAW double counting = 34634.42131351 -33964.85935293
entropy T*S EENTRO = -0.02014810
eigenvalues EBANDS = -2601.05469113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18702218 eV
energy without entropy = -444.16687407 energy(sigma->0) = -444.18030614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2060275E-02 (-0.5189566E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1727824 magnetization
Broyden mixing:
rms(total) = 0.21783E-01 rms(broyden)= 0.21771E-01
rms(prec ) = 0.24193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9956
2.7974 2.2371 1.4911 0.8627 0.8627 0.9280 0.9280 0.9184 0.5774 0.5774
0.6653 0.6653 0.3697 0.5878 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.62067546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37161363
PAW double counting = 34674.96438770 -34005.40022392
entropy T*S EENTRO = -0.01997155
eigenvalues EBANDS = -2601.33963538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18908245 eV
energy without entropy = -444.16911090 energy(sigma->0) = -444.18242527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3817251E-03 (-0.1001702E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1718330 magnetization
Broyden mixing:
rms(total) = 0.15700E-01 rms(broyden)= 0.15690E-01
rms(prec ) = 0.17585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.8150 2.0652 1.9633 0.9180 0.9180 0.8558 0.8558 0.5790 0.5790 0.8942
0.8942 0.8249 0.8249 0.5768 0.3697 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.51493379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37979137
PAW double counting = 34686.61573793 -34017.05363597
entropy T*S EENTRO = -0.02005194
eigenvalues EBANDS = -2601.45179430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18946418 eV
energy without entropy = -444.16941223 energy(sigma->0) = -444.18278019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9339430E-03 (-0.4024833E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1712785 magnetization
Broyden mixing:
rms(total) = 0.11111E-01 rms(broyden)= 0.11110E-01
rms(prec ) = 0.13046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
3.1462 2.1593 2.1593 1.2433 1.2433 0.8563 0.8563 1.0497 0.5786 0.5786
0.8309 0.8309 0.7998 0.7998 0.3697 0.5794 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.53122205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39429219
PAW double counting = 34700.45875410 -34030.90339361
entropy T*S EENTRO = -0.01996602
eigenvalues EBANDS = -2601.44428526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19039812 eV
energy without entropy = -444.17043210 energy(sigma->0) = -444.18374278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2013425E-02 (-0.1164562E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1685103 magnetization
Broyden mixing:
rms(total) = 0.51816E-02 rms(broyden)= 0.51608E-02
rms(prec ) = 0.59103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
3.2296 2.5598 1.6432 1.5329 1.5329 0.9691 0.9691 0.8552 0.8552 0.5786
0.5786 0.8945 0.8945 0.8517 0.8517 0.3697 0.5785 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37741.14217232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40474569
PAW double counting = 34718.52449163 -34048.97333528
entropy T*S EENTRO = -0.02012680
eigenvalues EBANDS = -2601.84143699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19241154 eV
energy without entropy = -444.17228475 energy(sigma->0) = -444.18570261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1063145E-02 (-0.3676774E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1695216 magnetization
Broyden mixing:
rms(total) = 0.53353E-02 rms(broyden)= 0.53309E-02
rms(prec ) = 0.57740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
3.8343 2.4967 2.0887 1.4089 1.4089 0.8580 0.8580 1.0722 1.0722 1.0220
1.0220 0.5786 0.5786 0.7925 0.7925 0.7596 0.3697 0.5791 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37740.73946247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39628009
PAW double counting = 34710.75751977 -34041.20463407
entropy T*S EENTRO = -0.02018472
eigenvalues EBANDS = -2602.23841581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19347469 eV
energy without entropy = -444.17328996 energy(sigma->0) = -444.18674645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7348537E-03 (-0.1538648E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1704764 magnetization
Broyden mixing:
rms(total) = 0.45129E-02 rms(broyden)= 0.45081E-02
rms(prec ) = 0.49742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
4.4507 2.4482 2.4482 1.6201 1.6201 1.2302 0.8561 0.8561 0.5786 0.5786
0.9685 0.9685 0.9436 0.9436 0.8647 0.8647 0.7965 0.3697 0.5788 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37740.53073506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39809471
PAW double counting = 34712.13872768 -34042.58554354
entropy T*S EENTRO = -0.01993869
eigenvalues EBANDS = -2602.45023716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19420954 eV
energy without entropy = -444.17427085 energy(sigma->0) = -444.18756331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5038081E-03 (-0.1385583E-04)
number of electron 325.9999753 magnetization
augmentation part 9.1693239 magnetization
Broyden mixing:
rms(total) = 0.31819E-02 rms(broyden)= 0.31712E-02
rms(prec ) = 0.33746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
4.6225 2.5707 2.4596 1.6169 1.6169 1.6676 0.8561 0.8561 1.0882 1.0882
0.5786 0.5786 0.9409 0.9409 0.8075 0.8075 0.8321 0.8321 0.3697 0.4684
0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37740.23395874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39672999
PAW double counting = 34716.37828397 -34046.82508200
entropy T*S EENTRO = -0.02010635
eigenvalues EBANDS = -2602.74600275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19471335 eV
energy without entropy = -444.17460700 energy(sigma->0) = -444.18801124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2332235E-03 (-0.3809506E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1692992 magnetization
Broyden mixing:
rms(total) = 0.23124E-02 rms(broyden)= 0.23106E-02
rms(prec ) = 0.24377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
5.2214 2.5708 2.5708 1.5275 1.5275 1.5862 1.2223 1.2223 0.8556 0.8556
0.5786 0.5786 0.9312 0.9312 1.0595 1.0595 0.8634 0.8634 0.7991 0.3697
0.5788 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37740.01548581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39314672
PAW double counting = 34713.83937099 -34044.28658100
entropy T*S EENTRO = -0.02016599
eigenvalues EBANDS = -2602.96065402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19494657 eV
energy without entropy = -444.17478059 energy(sigma->0) = -444.18822458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1301001E-03 (-0.2774768E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1692587 magnetization
Broyden mixing:
rms(total) = 0.14365E-02 rms(broyden)= 0.14358E-02
rms(prec ) = 0.15270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
5.8554 2.6244 2.4005 1.6302 1.6302 1.8720 1.8720 0.8556 0.8556 1.1006
1.1006 0.5786 0.5786 0.9445 0.9445 0.3697 0.8404 0.8404 0.4684 0.5788
0.9472 0.9472 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37739.87976661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39256159
PAW double counting = 34712.10339480 -34042.55159808
entropy T*S EENTRO = -0.02020419
eigenvalues EBANDS = -2603.09488672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19507667 eV
energy without entropy = -444.17487249 energy(sigma->0) = -444.18834194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6940973E-04 (-0.1616103E-05)
number of electron 325.9999753 magnetization
augmentation part 9.1693577 magnetization
Broyden mixing:
rms(total) = 0.97775E-03 rms(broyden)= 0.97703E-03
rms(prec ) = 0.10347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
6.5063 2.7577 2.5607 2.5607 1.5292 1.5292 1.5675 0.8556 0.8556 1.1273
1.1273 0.5786 0.5786 0.9484 0.9484 1.0051 1.0051 0.8625 0.8625 0.3697
0.4684 0.5788 0.8586 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37739.76036780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39122798
PAW double counting = 34710.47691283 -34040.92534087
entropy T*S EENTRO = -0.02020688
eigenvalues EBANDS = -2603.21279388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19514608 eV
energy without entropy = -444.17493921 energy(sigma->0) = -444.18841046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1966102E-04 (-0.5106893E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1695261 magnetization
Broyden mixing:
rms(total) = 0.62005E-03 rms(broyden)= 0.61939E-03
rms(prec ) = 0.65067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
6.9413 2.8961 2.3984 2.3984 1.6745 1.6745 1.5599 1.4826 1.4826 0.8557
0.8557 0.5786 0.5786 0.9962 0.9962 0.9721 0.9721 0.8434 0.8434 0.3697
0.4684 0.5788 0.8832 0.8832 0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37739.70952147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39035692
PAW double counting = 34709.95447645 -34040.40252289
entropy T*S EENTRO = -0.02018009
eigenvalues EBANDS = -2603.26319720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19516575 eV
energy without entropy = -444.17498566 energy(sigma->0) = -444.18843905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1395350E-04 (-0.9446307E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1696799 magnetization
Broyden mixing:
rms(total) = 0.77751E-03 rms(broyden)= 0.77703E-03
rms(prec ) = 0.83539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
7.0612 2.8355 2.7401 2.7401 1.5361 1.5361 1.6904 1.3836 1.3836 1.0403
1.0403 0.8557 0.8557 0.5786 0.5786 0.9152 0.9152 0.3697 0.8492 0.8492
0.4684 0.5788 0.8959 0.8959 0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37739.66888476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38958074
PAW double counting = 34709.35723194 -34039.80473064
entropy T*S EENTRO = -0.02015196
eigenvalues EBANDS = -2603.30364754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19517970 eV
energy without entropy = -444.17502774 energy(sigma->0) = -444.18846238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9150710E-05 (-0.3736931E-06)
number of electron 325.9999753 magnetization
augmentation part 9.1696799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23056.97354832
-Hartree energ DENC = -37739.63639140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38951281
PAW double counting = 34708.92859193 -34039.37640156
entropy T*S EENTRO = -0.02018260
eigenvalues EBANDS = -2603.33574056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19518885 eV
energy without entropy = -444.17500625 energy(sigma->0) = -444.18846132
--------------------------------------------------------------------------------------------------------
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 -89.7543 2 -89.7962 3 -89.7521 4 -89.7712 5 -89.9430
6 -89.9189 7 -89.6212 8 -90.0911 9 -89.6337 10 -90.0838
11 -90.9059 12 -89.7254 13 -89.7802 14 -89.7392 15 -89.8376
16 -89.8780 17 -89.9554 18 -89.7584 19 -90.0783 20 -89.7803
21 -90.0886 22 -89.7518 23 -89.8107 24 -89.7558 25 -89.7607
26 -90.0876 27 -89.9544 28 -89.6082 29 -90.0940 30 -89.6326
31 -90.0869 32 -89.7295 33 -89.7812 34 -89.7346 35 -89.8279
36 -89.8689 37 -90.0989 38 -89.7987 39 -90.0778 40 -89.8069
41 -90.0900 42 -90.8486 43 -76.7561 44 -76.7290 45 -76.8767
46 -76.8792 47 -76.6311 48 -76.0298 49 -76.8787 50 -76.8796
51 -76.4596 52 -76.7261 53 -76.8723 54 -76.8782 55 -76.6633
56 -76.8055 57 -76.8800 58 -76.8745 59 -39.8978 60 -40.1824
61 -40.2138 62 -39.8072 63 -40.2609 64 -40.2109 65 -40.1860
66 -40.3639 67 -39.8385 68 -40.1909 69 -40.2099 70 -39.8213
71 -40.2127 72 -40.1804 73 -37.1573 74 -69.7519 75 -81.0980
76 -80.5921 77 -80.8836 78 -81.3463 79 -77.3367 80 -79.3095
E-fermi : -0.7224 XC(G=0): -5.5314 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7034 2.00000
2 -25.4952 2.00000
3 -24.9322 2.00000
4 -24.6401 2.00000
5 -22.4415 2.00000
6 -21.6171 2.00000
7 -21.5738 2.00000
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18 -20.6956 2.00000
19 -20.6473 2.00000
20 -20.5866 2.00000
21 -20.3241 2.00000
22 -20.0935 2.00000
23 -16.1397 2.00000
24 -12.2903 2.00000
25 -11.6212 2.00000
26 -11.3064 2.00000
27 -11.2109 2.00000
28 -10.9174 2.00000
29 -10.8856 2.00000
30 -10.6588 2.00000
31 -10.5900 2.00000
32 -10.4078 2.00000
33 -10.3983 2.00000
34 -10.2541 2.00000
35 -10.2433 2.00000
36 -10.1472 2.00000
37 -10.1364 2.00000
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39 -9.9657 2.00000
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48 -9.0664 2.00000
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51 -8.7985 2.00000
52 -8.6643 2.00000
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55 -8.3141 2.00000
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57 -8.0879 2.00000
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63 -7.5481 2.00000
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66 -7.2462 2.00000
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70 -6.8987 2.00000
71 -6.8694 2.00000
72 -6.8048 2.00000
73 -6.7554 2.00000
74 -6.6753 2.00000
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76 -6.6141 2.00000
77 -6.4922 2.00000
78 -6.3206 2.00000
79 -6.2986 2.00000
80 -6.2057 2.00000
81 -6.0991 2.00000
82 -6.0377 2.00000
83 -5.9534 2.00000
84 -5.7966 2.00000
85 -5.7672 2.00000
86 -5.7267 2.00000
87 -5.6407 2.00000
88 -5.6177 2.00000
89 -5.5954 2.00000
90 -5.5416 2.00000
91 -5.4767 2.00000
92 -5.3946 2.00000
93 -5.3421 2.00000
94 -5.2139 2.00000
95 -5.1089 2.00000
96 -5.0693 2.00000
97 -4.9431 2.00000
98 -4.9053 2.00000
99 -4.9023 2.00000
100 -4.8958 2.00000
101 -4.8907 2.00000
102 -4.7445 2.00000
103 -4.7117 2.00000
104 -4.6809 2.00000
105 -4.6311 2.00000
106 -4.5998 2.00000
107 -4.5740 2.00000
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110 -4.5007 2.00000
111 -4.4851 2.00000
112 -4.3996 2.00000
113 -4.3697 2.00000
114 -4.3314 2.00000
115 -4.3160 2.00000
116 -4.3006 2.00000
117 -4.1910 2.00000
118 -4.1047 2.00000
119 -4.0565 2.00000
120 -4.0303 2.00000
121 -4.0149 2.00000
122 -3.8884 2.00000
123 -3.8068 2.00000
124 -3.6977 2.00000
125 -3.6558 2.00000
126 -3.6379 2.00000
127 -3.6092 2.00000
128 -3.5348 2.00000
129 -3.4478 2.00000
130 -3.4156 2.00000
131 -3.3839 2.00000
132 -3.3517 2.00000
133 -3.2561 2.00000
134 -3.1219 2.00000
135 -3.1136 2.00000
136 -3.0700 2.00000
137 -2.9190 2.00000
138 -2.5766 2.00000
139 -2.5579 2.00000
140 -2.5367 2.00000
141 -2.4306 2.00000
142 -2.3720 2.00000
143 -2.2589 2.00000
144 -2.2564 2.00000
145 -2.2468 2.00000
146 -2.2179 2.00000
147 -2.1666 2.00000
148 -2.1566 2.00000
149 -2.1532 2.00000
150 -2.0827 2.00000
151 -2.0345 2.00000
152 -2.0085 2.00000
153 -1.8843 2.00000
154 -1.8628 2.00000
155 -1.7698 2.00000
156 -1.6822 2.00000
157 -1.6154 2.00000
158 -1.5893 2.00000
159 -1.3571 2.00007
160 -1.3099 2.00026
161 -1.1859 2.00504
162 -0.9079 2.03173
163 -0.6526 0.44677
164 -0.5923 0.11695
165 0.3770 -0.00000
166 0.7002 -0.00000
167 0.7076 -0.00000
168 0.7728 -0.00000
169 0.7784 -0.00000
170 0.7806 -0.00000
171 0.9433 -0.00000
172 0.9784 -0.00000
173 1.0235 -0.00000
174 1.0635 -0.00000
175 1.1228 -0.00000
176 1.2709 -0.00000
177 1.2994 -0.00000
178 1.4503 -0.00000
179 1.5888 -0.00000
180 1.6600 -0.00000
181 1.7460 -0.00000
182 1.7630 -0.00000
183 2.1379 -0.00000
184 2.1466 -0.00000
185 2.2166 -0.00000
186 2.2910 -0.00000
187 2.2966 -0.00000
188 2.3476 -0.00000
189 2.4742 -0.00000
190 2.4970 -0.00000
191 2.5382 -0.00000
192 2.5548 -0.00000
193 2.5828 -0.00000
194 2.5990 -0.00000
195 2.6208 -0.00000
196 2.8757 -0.00000
197 2.8841 -0.00000
198 2.9552 -0.00000
199 3.0540 -0.00000
200 3.2129 -0.00000
201 3.2403 -0.00000
202 3.2538 -0.00000
203 3.2597 -0.00000
204 3.2812 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7019 2.00000
2 -25.4954 2.00000
3 -24.9319 2.00000
4 -24.6395 2.00000
5 -22.4407 2.00000
6 -21.4604 2.00000
7 -21.4582 2.00000
8 -21.4272 2.00000
9 -21.4251 2.00000
10 -21.3311 2.00000
11 -21.3125 2.00000
12 -21.3112 2.00000
13 -20.8634 2.00000
14 -20.7680 2.00000
15 -20.7656 2.00000
16 -20.7374 2.00000
17 -20.7282 2.00000
18 -20.7254 2.00000
19 -20.6935 2.00000
20 -20.4965 2.00000
21 -20.4720 2.00000
22 -20.0947 2.00000
23 -16.1389 2.00000
24 -11.7648 2.00000
25 -11.7553 2.00000
26 -11.1541 2.00000
27 -11.1339 2.00000
28 -10.9652 2.00000
29 -10.8763 2.00000
30 -10.7535 2.00000
31 -10.7449 2.00000
32 -10.7142 2.00000
33 -10.5837 2.00000
34 -10.4987 2.00000
35 -10.4634 2.00000
36 -10.3090 2.00000
37 -10.2298 2.00000
38 -10.2128 2.00000
39 -10.1878 2.00000
40 -9.7917 2.00000
41 -9.6834 2.00000
42 -9.6242 2.00000
43 -9.5173 2.00000
44 -9.4792 2.00000
45 -9.3869 2.00000
46 -9.3094 2.00000
47 -9.2983 2.00000
48 -9.2942 2.00000
49 -9.2298 2.00000
50 -8.8147 2.00000
51 -8.6227 2.00000
52 -8.5916 2.00000
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55 -8.2978 2.00000
56 -8.2162 2.00000
57 -8.1719 2.00000
58 -7.9628 2.00000
59 -7.8027 2.00000
60 -7.5410 2.00000
61 -7.4464 2.00000
62 -7.4453 2.00000
63 -7.4030 2.00000
64 -7.3650 2.00000
65 -7.3124 2.00000
66 -7.3062 2.00000
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68 -7.1673 2.00000
69 -6.8375 2.00000
70 -6.8020 2.00000
71 -6.6629 2.00000
72 -6.5779 2.00000
73 -6.5531 2.00000
74 -6.4118 2.00000
75 -6.3135 2.00000
76 -6.1736 2.00000
77 -6.0574 2.00000
78 -6.0171 2.00000
79 -5.9903 2.00000
80 -5.9133 2.00000
81 -5.8674 2.00000
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84 -5.7705 2.00000
85 -5.6943 2.00000
86 -5.6714 2.00000
87 -5.5230 2.00000
88 -5.4703 2.00000
89 -5.3783 2.00000
90 -5.3581 2.00000
91 -5.3440 2.00000
92 -5.2771 2.00000
93 -5.2673 2.00000
94 -5.2445 2.00000
95 -5.2125 2.00000
96 -5.1559 2.00000
97 -5.0988 2.00000
98 -5.0446 2.00000
99 -4.9799 2.00000
100 -4.9440 2.00000
101 -4.9082 2.00000
102 -4.8976 2.00000
103 -4.8460 2.00000
104 -4.8267 2.00000
105 -4.7650 2.00000
106 -4.7329 2.00000
107 -4.7085 2.00000
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110 -4.5211 2.00000
111 -4.5068 2.00000
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114 -4.4033 2.00000
115 -4.3630 2.00000
116 -4.2708 2.00000
117 -4.2188 2.00000
118 -4.1863 2.00000
119 -4.1089 2.00000
120 -4.0944 2.00000
121 -3.9676 2.00000
122 -3.9457 2.00000
123 -3.8862 2.00000
124 -3.8671 2.00000
125 -3.8228 2.00000
126 -3.7532 2.00000
127 -3.7076 2.00000
128 -3.6506 2.00000
129 -3.5983 2.00000
130 -3.5124 2.00000
131 -3.3760 2.00000
132 -3.3133 2.00000
133 -3.2919 2.00000
134 -3.2489 2.00000
135 -3.1898 2.00000
136 -3.1547 2.00000
137 -3.1094 2.00000
138 -3.0306 2.00000
139 -3.0180 2.00000
140 -2.9984 2.00000
141 -2.9332 2.00000
142 -2.9166 2.00000
143 -2.8409 2.00000
144 -2.7740 2.00000
145 -2.6177 2.00000
146 -2.5712 2.00000
147 -2.4434 2.00000
148 -2.2468 2.00000
149 -2.2402 2.00000
150 -2.1640 2.00000
151 -2.1356 2.00000
152 -2.1152 2.00000
153 -2.0837 2.00000
154 -1.9576 2.00000
155 -1.9483 2.00000
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158 -1.8113 2.00000
159 -1.7770 2.00000
160 -1.6383 2.00000
161 -1.6282 2.00000
162 -1.6142 2.00000
163 -1.3084 2.00027
164 -0.6519 0.44240
165 0.4475 -0.00000
166 0.4509 -0.00000
167 0.9089 -0.00000
168 0.9112 -0.00000
169 1.6067 -0.00000
170 1.6308 -0.00000
171 1.6691 -0.00000
172 1.6876 -0.00000
173 1.7110 -0.00000
174 1.7237 -0.00000
175 1.8627 -0.00000
176 1.8699 -0.00000
177 2.0464 -0.00000
178 2.0687 -0.00000
179 2.2401 -0.00000
180 2.2573 -0.00000
181 2.3273 -0.00000
182 2.3398 -0.00000
183 2.4344 -0.00000
184 2.4419 -0.00000
185 2.4549 -0.00000
186 2.4650 -0.00000
187 2.4758 -0.00000
188 2.4817 -0.00000
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190 2.6759 -0.00000
191 2.7097 -0.00000
192 2.7532 -0.00000
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195 3.3950 -0.00000
196 3.4068 -0.00000
197 3.4741 -0.00000
198 3.4978 -0.00000
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200 3.5618 -0.00000
201 3.5798 -0.00000
202 3.6010 -0.00000
203 3.6600 -0.00000
204 3.7095 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7030 2.00000
2 -25.4947 2.00000
3 -24.9319 2.00000
4 -24.6396 2.00000
5 -22.4410 2.00000
6 -21.6003 2.00000
7 -21.5916 2.00000
8 -21.4978 2.00000
9 -21.3114 2.00000
10 -21.0863 2.00000
11 -21.0851 2.00000
12 -21.0844 2.00000
13 -21.0803 2.00000
14 -20.9372 2.00000
15 -20.8679 2.00000
16 -20.8567 2.00000
17 -20.7311 2.00000
18 -20.6950 2.00000
19 -20.6248 2.00000
20 -20.6074 2.00000
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22 -20.0941 2.00000
23 -16.1396 2.00000
24 -12.0359 2.00000
25 -12.0166 2.00000
26 -11.4053 2.00000
27 -11.3834 2.00000
28 -10.8099 2.00000
29 -10.7236 2.00000
30 -10.4940 2.00000
31 -10.3829 2.00000
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33 -10.2444 2.00000
34 -10.1998 2.00000
35 -10.1270 2.00000
36 -10.1067 2.00000
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38 -10.0588 2.00000
39 -10.0273 2.00000
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51 -8.7543 2.00000
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53 -8.6870 2.00000
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soft charge-density along one line, 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 29013.61642-34499.42253 28542.71397 152.79225 -73.47495 -20.47972
Hartree 33441.37426-28203.06905 32501.23822 93.15225 -48.21247 -1.20099
E(xc) -1328.08693 -1328.91500 -1327.00269 0.18678 -0.09923 -0.10521
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n-local 897.31273 908.36953 909.04464 1.43668 -1.76950 1.32175
augment -22.97625 -21.26080 -24.07923 -0.51555 1.87470 1.55730
Kinetic 4574.28003 4533.29790 4502.99192 -3.59692 17.45534 2.81187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 1.2867987 -24.1798125 -21.9876464 -1.3453040 3.3425172 -2.0550938
in kB 0.9802282 -18.4191461 -16.7492478 -1.0247950 2.5461866 -1.5654825
external PRESSURE = -11.3960552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.626E+03 -.499E+02 -.500E+02 -.647E+03 0.564E+02 0.238E+02 0.209E+02 -.650E+01 0.486E-04 -.103E-03 -.194E-03
-.450E+01 -.431E+03 0.940E+01 0.267E+02 0.452E+03 -.161E+02 -.222E+02 -.211E+02 0.665E+01 -.133E-03 0.438E-04 0.311E-03
-.822E+01 -.350E+03 -.106E+03 0.331E+02 0.350E+03 0.116E+03 -.241E+02 -.154E+01 -.858E+01 0.334E-04 0.433E-04 -.350E-03
0.263E+02 0.625E+03 0.505E+02 -.501E+02 -.646E+03 -.569E+02 0.239E+02 0.209E+02 0.639E+01 0.666E-04 -.324E-04 0.335E-03
0.260E+02 0.620E+03 -.503E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.204E+02 -.587E+01 0.892E-04 0.938E-03 0.355E-03
0.420E+02 -.306E+03 0.491E+02 -.695E+02 0.304E+03 -.283E+02 0.275E+02 0.105E+01 -.209E+02 -.604E-04 0.521E-03 -.415E-03
-.461E+02 -.443E+03 -.248E+02 0.684E+02 0.463E+03 0.298E+02 -.223E+02 -.203E+02 -.483E+01 -.204E-03 0.187E-03 0.484E-03
0.259E+02 0.623E+03 0.501E+02 -.495E+02 -.644E+03 -.563E+02 0.236E+02 0.210E+02 0.624E+01 0.427E-04 0.896E-03 -.532E-03
0.261E+02 0.625E+03 -.498E+02 -.499E+02 -.646E+03 0.563E+02 0.238E+02 0.209E+02 -.648E+01 0.626E-04 -.877E-04 -.187E-03
-.428E+02 -.451E+03 0.693E+01 0.648E+02 0.472E+03 -.138E+02 -.219E+02 -.215E+02 0.679E+01 -.105E-03 -.205E-03 0.244E-03
-.222E+01 -.198E+03 -.161E+02 -.125E+00 0.191E+03 -.116E+01 0.230E+01 0.657E+01 0.174E+02 -.236E-04 0.692E-03 -.222E-03
0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.571E+02 0.238E+02 0.209E+02 0.642E+01 0.186E-04 -.490E-04 0.345E-03
0.260E+02 0.621E+03 -.504E+02 -.497E+02 -.642E+03 0.564E+02 0.237E+02 0.206E+02 -.595E+01 0.350E-04 0.912E-03 0.352E-03
0.403E+02 -.862E+02 0.307E+02 -.453E+02 0.871E+02 -.351E+02 0.507E+01 -.944E+00 0.444E+01 0.711E-04 -.222E-04 0.114E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.818E+00 -.467E+01 0.164E-04 0.155E-03 -.264E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.868E+00 0.470E+01 -.840E-05 -.151E-04 0.762E-05
0.408E+02 -.846E+02 -.287E+02 -.458E+02 0.856E+02 0.331E+02 0.504E+01 -.101E+01 -.440E+01 -.991E-04 0.131E-04 0.154E-03
0.363E+02 -.123E+03 0.102E+02 -.408E+02 0.129E+03 -.144E+02 0.394E+01 -.621E+01 0.417E+01 0.275E-04 -.216E-04 -.871E-04
-.416E+02 0.110E+03 -.310E+02 0.468E+02 -.111E+03 0.357E+02 -.529E+01 0.862E+00 -.470E+01 -.203E-04 -.100E-04 0.141E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.876E+00 0.465E+01 0.160E-04 0.156E-03 0.137E-05
-.344E+02 -.117E+03 0.220E+02 0.398E+02 0.123E+03 -.222E+02 -.550E+01 -.587E+01 0.369E-01 -.483E-04 0.703E-05 -.514E-04
0.372E+02 -.828E+02 0.284E+02 -.422E+02 0.837E+02 -.327E+02 0.510E+01 -.937E+00 0.429E+01 -.378E-04 0.348E-04 0.569E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.828E+00 -.468E+01 0.761E-05 0.154E-03 -.335E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.870E+00 0.470E+01 0.233E-04 -.180E-04 -.227E-04
0.339E+02 -.840E+02 -.330E+02 -.389E+02 0.849E+02 0.374E+02 0.496E+01 -.912E+00 -.443E+01 -.256E-04 -.519E-05 0.604E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.152E-05 -.149E-04 0.272E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 -.302E-04 0.159E-03 0.330E-04
0.986E+01 -.719E+02 -.121E+02 -.990E+01 0.698E+02 0.118E+02 -.488E+00 0.464E+01 0.926E+00 0.251E-03 -.248E-04 -.507E-03
0.304E+02 -.471E+03 -.677E+02 -.374E+02 0.481E+03 0.740E+02 0.756E+01 -.101E+02 -.719E+01 0.126E-02 0.218E-02 -.239E-02
-.220E+03 -.767E+03 -.734E+02 0.265E+03 0.782E+03 0.658E+02 -.447E+02 -.150E+02 0.753E+01 -.995E-03 -.268E-03 -.117E-02
0.347E+02 -.760E+03 0.362E+03 -.343E+02 0.780E+03 -.405E+03 -.208E+00 -.210E+02 0.433E+02 0.921E-03 0.306E-03 0.122E-02
0.531E+02 -.787E+03 -.336E+03 -.661E+02 0.804E+03 0.381E+03 0.129E+02 -.176E+02 -.445E+02 -.220E-03 -.458E-03 -.985E-03
0.210E+03 -.741E+03 0.126E+02 -.251E+03 0.754E+03 -.667E+00 0.394E+02 -.119E+02 -.115E+02 0.407E-03 0.247E-03 -.727E-03
0.626E+02 -.869E+03 -.101E+03 -.662E+02 0.908E+03 0.106E+03 0.344E+01 -.408E+02 -.562E+01 0.435E-03 -.156E-02 -.135E-02
-.197E+03 -.843E+03 0.260E+03 0.204E+03 0.854E+03 -.270E+03 -.650E+01 -.123E+02 0.965E+01 0.393E-03 0.940E-03 -.103E-02
-----------------------------------------------------------------------------------------------
-.970E+02 0.342E+02 0.369E+02 -.853E-13 -.477E-11 0.227E-12 0.970E+02 -.342E+02 -.368E+02 0.279E-02 0.982E-02 -.751E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50347 7.78422 0.68193 0.000381 -0.001517 0.001119
6.50732 9.75609 4.81696 0.009365 -0.012574 0.013108
0.75526 7.78025 2.08853 0.002368 -0.006129 0.002954
0.75751 9.70715 3.44400 -0.006066 0.003382 -0.014830
6.56948 13.71297 4.72745 0.011423 0.275213 0.224394
0.78955 13.60955 3.32447 -0.006879 0.036077 -0.069843
6.49695 11.61551 0.71522 -0.022632 -0.003890 0.033847
6.47555 5.81167 4.79083 0.004224 0.011017 -0.006219
0.76013 11.60940 2.08525 0.001175 0.002077 -0.025596
0.72742 5.79325 3.40275 0.002139 0.005999 0.007987
2.58248 16.62905 5.67443 0.293695 0.477084 -0.908763
6.50574 7.79667 6.11986 0.003921 -0.002338 -0.002522
6.50792 9.72392 10.17604 0.000003 0.012701 0.021672
0.75686 7.81484 7.52099 0.001499 -0.004566 0.007204
0.76507 9.79829 8.80621 -0.003084 -0.035381 -0.011994
6.52262 13.60071 10.28926 -0.223203 0.069304 0.067591
0.76375 13.63727 8.95060 0.057256 2.227742 -0.808696
6.51884 11.75446 6.08583 -0.012325 -0.012542 0.031579
6.47573 5.79229 10.21530 0.004247 0.007917 -0.011496
0.76597 11.78222 7.49420 -0.027089 -0.220888 -0.125694
0.72909 5.81766 8.83241 0.005396 0.007946 0.005920
2.67149 7.78417 0.68305 0.002273 -0.001419 -0.000260
2.67785 9.74361 4.80989 -0.011653 -0.002918 0.007559
4.58799 7.78666 2.08762 0.001373 0.001660 0.008558
4.59505 9.71508 3.44372 0.004781 0.006679 0.005356
2.69987 13.64203 4.69161 0.014971 0.453040 0.241297
4.64453 13.67070 3.36770 0.027835 -0.020059 -0.156326
2.69502 11.61089 0.73046 0.014634 0.011930 0.026978
2.64325 5.80496 4.78943 0.004935 0.011384 -0.010858
4.60391 11.64758 2.13151 0.006514 -0.058372 -0.054947
4.55968 5.79858 3.40296 0.005526 0.008631 0.009734
2.66997 7.78886 6.11922 0.001557 0.003026 -0.001959
2.68243 9.72548 10.18041 -0.001655 0.011766 0.024319
4.58761 7.80293 7.51365 0.003681 -0.001640 0.003270
4.59472 9.77760 8.80246 -0.001406 0.000758 -0.015584
2.68738 13.59358 10.30887 0.052719 0.096450 0.003211
4.58938 13.67642 8.91460 -0.046283 0.169249 0.029047
2.68492 11.72888 6.09345 0.008529 0.008378 0.071821
2.64429 5.79235 10.21655 0.004835 0.006658 -0.010624
4.60241 11.76080 7.49276 0.007853 0.019846 -0.010030
4.55955 5.81146 8.83153 0.005123 0.006940 0.006753
4.62360 16.71388 8.05649 -0.106599 0.178033 -0.397687
2.64008 14.99677 5.68407 0.480878 -0.190571 -0.517773
0.86196 14.93326 2.28353 -0.034214 -0.033568 0.047801
2.55988 4.50541 5.86209 0.002280 -0.000596 0.006095
0.64249 4.48506 2.34081 -0.001367 -0.010523 -0.011326
2.77654 14.92211 0.50380 0.006826 -0.107557 -0.067597
0.90723 15.20343 8.26530 0.752807 -1.763376 1.006588
2.55938 4.48770 0.44518 -0.002527 -0.010499 0.007481
0.64519 4.53344 7.74217 -0.003147 -0.011862 -0.009746
6.57007 15.03878 5.73995 -0.061233 -0.188688 -0.171939
4.71863 14.94670 2.26919 -0.095560 -0.019515 0.159965
6.39041 4.51441 5.86607 0.000364 -0.005144 0.006380
4.47662 4.49111 2.33961 -0.000327 -0.002787 -0.007119
6.60666 14.93607 0.47760 0.063012 -0.085057 -0.084142
4.54073 15.09505 8.04182 -0.052092 -0.398375 0.153859
6.39185 4.48792 0.44421 -0.001822 -0.008288 0.008813
4.47517 4.52435 7.74480 -0.000713 -0.011712 -0.011111
0.09488 15.03738 1.63147 0.016460 -0.017221 0.013742
7.15071 4.43058 6.51838 0.001160 0.000657 -0.003423
1.40102 4.39503 1.68899 0.001297 -0.000021 0.000909
2.00958 15.03538 1.15463 0.014194 -0.002194 -0.039221
0.42890 15.89139 7.78295 -0.569824 -0.213546 0.022063
7.14982 4.39858 1.09703 0.001820 -0.001788 -0.003525
1.40693 4.44123 7.09274 0.002746 -0.001824 -0.000593
7.25899 15.73642 5.71320 -0.086587 -0.097790 -0.162796
3.93696 15.05091 1.63148 0.025236 -0.031215 0.038023
3.31893 4.42052 6.51530 0.003468 0.000870 -0.004113
5.23477 4.40074 1.68717 0.000284 0.001042 0.003078
5.84526 15.03602 1.13862 -0.012042 -0.005381 -0.021550
3.31819 4.39867 1.09684 0.001067 0.000166 -0.000950
5.23628 4.43704 7.09373 0.002549 -0.002859 0.000566
3.40842 18.88178 7.01574 -0.529850 2.559639 0.618348
3.55762 17.39705 6.86439 0.514911 -0.300987 -0.827830
6.12849 17.13656 7.81320 0.396431 0.196800 -0.081379
2.58155 17.24275 4.18118 0.153128 -0.752041 0.599865
4.21487 17.23939 9.49467 -0.097494 0.076787 0.129946
1.07562 16.88621 6.10538 -1.323027 0.381594 0.367886
3.30447 19.90453 7.19585 -0.084723 -1.467889 0.185114
4.33330 18.44280 5.53115 0.420272 -1.221335 0.438259
-----------------------------------------------------------------------------------
total drift: 0.035618 0.002267 0.087615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1951888497 eV
energy without entropy= -444.1750062507 energy(sigma->0) = -444.18846132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.920 0.159 1.783
6 0.708 0.931 0.152 1.791
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.149 1.772
11 0.627 0.943 0.477 2.046
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.710 0.928 0.151 1.789
17 0.703 0.893 0.147 1.743
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.923 0.056 1.705
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.912 0.154 1.772
27 0.709 0.922 0.150 1.781
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.926 0.151 1.786
37 0.704 0.907 0.157 1.768
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.627 0.961 0.498 2.085
43 1.240 2.957 0.005 4.202
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.230 2.948 0.007 4.185
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.939 0.009 4.192
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.189
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
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 0.120 0.006 0.000 0.126
74 1.012 2.041 0.008 3.061
75 1.473 3.758 0.006 5.237
76 1.476 3.738 0.006 5.219
77 1.475 3.749 0.006 5.231
78 1.471 3.773 0.005 5.250
79 1.472 3.724 0.005 5.201
80 1.501 3.581 0.002 5.084
--------------------------------------------------
tot 61.80 110.30 4.97 177.07
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 864.240
User time (sec): 861.960
System time (sec): 2.280
Elapsed time (sec): 864.505
Maximum memory used (kb): 1594356.
Average memory used (kb): N/A
Minor page faults: 183444
Major page faults: 0
Voluntary context switches: 10150