iterations/neb0_image02_iter13_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 10:54:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.658 0.523- 76 1.60 78 1.62 43 1.65 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.825- 48 1.70 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.38
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.66 36 2.35 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.62 56 1.63 74 1.68
43 0.359 0.593 0.520- 11 1.65 26 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.115 0.598 0.746- 63 0.94 17 1.70
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.027 0.623 0.734- 48 0.94
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.726 0.640- 74 1.03
74 0.468 0.686 0.635- 73 1.03 42 1.68 11 1.68
75 0.806 0.673 0.721- 42 1.62
76 0.377 0.680 0.387- 11 1.60
77 0.559 0.681 0.875- 42 1.59
78 0.140 0.669 0.545- 11 1.62
79 0.427 0.793 0.665- 80 1.70
80 0.572 0.778 0.551- 79 1.70
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)
0.848046320 0.306852890 0.063212170
0.848385700 0.385075590 0.444698730
0.097894030 0.306832410 0.193133620
0.098254590 0.383021790 0.317955160
0.854824530 0.540895870 0.435223430
0.103280400 0.537184810 0.307893680
0.848806770 0.458105840 0.065311500
0.844400930 0.229024800 0.442060520
0.099080400 0.458187150 0.192990280
0.094416010 0.228360740 0.314144060
0.344991530 0.658000060 0.523476930
0.848072550 0.307470440 0.564300580
0.849136930 0.383295110 0.939023940
0.098068280 0.307722480 0.693476030
0.099174820 0.385739290 0.812059510
0.849598270 0.536719700 0.949428410
0.097968470 0.539627640 0.824546650
0.849951390 0.463933830 0.562388270
0.844430330 0.228277100 0.942779930
0.099034060 0.464253770 0.692656570
0.094441320 0.229116490 0.814959130
0.347869730 0.306822940 0.063263520
0.348702170 0.384743440 0.444275130
0.597964470 0.306801200 0.192936880
0.598792660 0.382997350 0.317667830
0.354486010 0.539002290 0.433233310
0.605602930 0.537652720 0.308006800
0.349570450 0.458007810 0.066020440
0.344513460 0.228877590 0.441997060
0.599889940 0.458468060 0.193774630
0.594474080 0.228320520 0.313948070
0.347983670 0.307275180 0.564319270
0.348896130 0.383290110 0.939269860
0.598055220 0.307594080 0.693366660
0.599031920 0.385435010 0.812404760
0.348493500 0.536545710 0.950489960
0.597537310 0.539473360 0.823667870
0.349540190 0.463179880 0.563175710
0.344306950 0.228254480 0.942855750
0.599880480 0.463803280 0.692415750
0.594368390 0.229046390 0.815023560
0.601666180 0.659264130 0.740599510
0.358528620 0.593112890 0.520107780
0.111776940 0.589494470 0.212279530
0.333516430 0.177694130 0.541413280
0.083345080 0.176708390 0.216032230
0.361100320 0.588700800 0.046108470
0.114721260 0.597846500 0.746440450
0.333371670 0.176653940 0.041103870
0.083580880 0.178185720 0.714825170
0.846720360 0.595241180 0.520697390
0.614295150 0.589100020 0.210039930
0.833478280 0.177918030 0.541683860
0.583586600 0.176647630 0.215878680
0.862194250 0.589217900 0.044208140
0.591896490 0.594799310 0.742361780
0.833590160 0.176692980 0.041076040
0.583462880 0.178107740 0.714928380
0.011954630 0.593288130 0.151998630
0.932741110 0.174640200 0.601877780
0.182348550 0.173206940 0.155875950
0.261470720 0.593311760 0.106261860
0.027357900 0.623405430 0.734117760
0.932465160 0.173293530 0.101401190
0.182930650 0.174765480 0.654774640
0.942149180 0.621054680 0.521201960
0.512844920 0.593257390 0.150990400
0.432652640 0.174402790 0.601673580
0.682492180 0.173191430 0.155604050
0.762260080 0.593269600 0.104762640
0.432399520 0.173187170 0.101261480
0.682791360 0.174779340 0.654811940
0.456556150 0.726260830 0.640214880
0.467817400 0.685650240 0.634913060
0.805505920 0.673238390 0.721334400
0.377097300 0.680184020 0.387082490
0.558917010 0.680836250 0.875475440
0.139648280 0.669352880 0.545057700
0.426824880 0.792802170 0.664976320
0.571768300 0.778380710 0.550966740
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)
0.84804632 0.30685289 0.06321217
0.84838570 0.38507559 0.44469873
0.09789403 0.30683241 0.19313362
0.09825459 0.38302179 0.31795516
0.85482453 0.54089587 0.43522343
0.10328040 0.53718481 0.30789368
0.84880677 0.45810584 0.06531150
0.84440093 0.22902480 0.44206052
0.09908040 0.45818715 0.19299028
0.09441601 0.22836074 0.31414406
0.34499153 0.65800006 0.52347693
0.84807255 0.30747044 0.56430058
0.84913693 0.38329511 0.93902394
0.09806828 0.30772248 0.69347603
0.09917482 0.38573929 0.81205951
0.84959827 0.53671970 0.94942841
0.09796847 0.53962764 0.82454665
0.84995139 0.46393383 0.56238827
0.84443033 0.22827710 0.94277993
0.09903406 0.46425377 0.69265657
0.09444132 0.22911649 0.81495913
0.34786973 0.30682294 0.06326352
0.34870217 0.38474344 0.44427513
0.59796447 0.30680120 0.19293688
0.59879266 0.38299735 0.31766783
0.35448601 0.53900229 0.43323331
0.60560293 0.53765272 0.30800680
0.34957045 0.45800781 0.06602044
0.34451346 0.22887759 0.44199706
0.59988994 0.45846806 0.19377463
0.59447408 0.22832052 0.31394807
0.34798367 0.30727518 0.56431927
0.34889613 0.38329011 0.93926986
0.59805522 0.30759408 0.69336666
0.59903192 0.38543501 0.81240476
0.34849350 0.53654571 0.95048996
0.59753731 0.53947336 0.82366787
0.34954019 0.46317988 0.56317571
0.34430695 0.22825448 0.94285575
0.59988048 0.46380328 0.69241575
0.59436839 0.22904639 0.81502356
0.60166618 0.65926413 0.74059951
0.35852862 0.59311289 0.52010778
0.11177694 0.58949447 0.21227953
0.33351643 0.17769413 0.54141328
0.08334508 0.17670839 0.21603223
0.36110032 0.58870080 0.04610847
0.11472126 0.59784650 0.74644045
0.33337167 0.17665394 0.04110387
0.08358088 0.17818572 0.71482517
0.84672036 0.59524118 0.52069739
0.61429515 0.58910002 0.21003993
0.83347828 0.17791803 0.54168386
0.58358660 0.17664763 0.21587868
0.86219425 0.58921790 0.04420814
0.59189649 0.59479931 0.74236178
0.83359016 0.17669298 0.04107604
0.58346288 0.17810774 0.71492838
0.01195463 0.59328813 0.15199863
0.93274111 0.17464020 0.60187778
0.18234855 0.17320694 0.15587595
0.26147072 0.59331176 0.10626186
0.02735790 0.62340543 0.73411776
0.93246516 0.17329353 0.10140119
0.18293065 0.17476548 0.65477464
0.94214918 0.62105468 0.52120196
0.51284492 0.59325739 0.15099040
0.43265264 0.17440279 0.60167358
0.68249218 0.17319143 0.15560405
0.76226008 0.59326960 0.10476264
0.43239952 0.17318717 0.10126148
0.68279136 0.17477934 0.65481194
0.45655615 0.72626083 0.64021488
0.46781740 0.68565024 0.63491306
0.80550592 0.67323839 0.72133440
0.37709730 0.68018402 0.38708249
0.55891701 0.68083625 0.87547544
0.13964828 0.66935288 0.54505770
0.42682488 0.79280217 0.66497632
0.57176830 0.77838071 0.55096674
position of ions in cartesian coordinates (Angst):
6.49866375 7.77141766 0.68504672
6.50126446 9.75250141 4.81931576
0.75017174 7.77089898 2.09303925
0.75293475 9.70048646 3.44576274
6.55060586 13.69883698 4.71662947
0.79144803 13.60484994 3.33672386
6.50449116 11.60208013 0.70779771
6.47072877 5.80032789 4.79072479
0.75926301 11.60413940 2.09148584
0.72351933 5.78350977 3.40446086
2.64370459 16.66464112 5.67305559
6.49886476 7.78705786 6.11547210
6.50702121 9.70740861 10.17644658
0.75150704 7.79344107 7.51538004
0.75998656 9.76931041 8.80050005
6.51055650 13.59307047 10.28920253
0.75074218 13.66671754 8.93582643
6.51326250 11.74968097 6.09474790
6.47095406 5.78139149 10.21715122
0.75890791 11.75778383 7.50649934
0.72371328 5.80265005 8.83192398
2.66576053 7.77065914 0.68560321
2.67213960 9.74408931 4.81472510
4.58226153 7.77010855 2.09090713
4.58860803 9.69986749 3.44264887
2.71646174 13.65087980 4.69506202
4.64079581 13.61670032 3.33794977
2.67879332 11.59959740 0.71548067
2.64004110 5.79659962 4.79003706
4.59701660 11.61125378 2.09998605
4.55551432 5.78249115 3.40233686
2.66663366 7.78211266 6.11567465
2.67362593 9.70728198 10.17911168
4.58295696 7.79018919 7.51419477
4.59044151 9.76160415 8.80424161
2.67054054 13.58866396 10.30070682
4.57898816 13.66281021 8.92630286
2.67856143 11.73058628 6.10328159
2.63845859 5.78081861 10.21797291
4.59694411 11.74637463 7.50388951
4.55470441 5.80087468 8.83262223
4.61062810 16.69665521 8.02606945
2.74744067 15.02129567 5.63654324
0.85655787 14.92965485 2.30052846
2.55576975 4.50031708 5.86743648
0.63868168 4.47535203 2.34119744
2.76714786 14.90955420 0.49968948
0.87912049 15.14118003 8.08936923
2.55466044 4.47397302 0.44545333
0.64048864 4.51276718 7.74674622
6.48850279 15.07519717 5.64293300
4.70740516 14.91966493 2.27625733
6.38702741 4.50598761 5.87036883
4.47208247 4.47381321 2.33953338
6.60708076 14.92265038 0.47909511
4.53576199 15.06400628 8.04516762
6.38788476 4.47496175 0.44515173
4.47113440 4.51079224 7.74786474
0.09160953 15.02573384 1.64724867
7.14768840 4.42297263 6.52270599
1.39735517 4.38667360 1.68926820
2.00367627 15.02633230 1.15158740
0.20964632 15.78849060 7.95582504
7.14557377 4.38886660 1.09891106
1.40181586 4.42614550 7.09596302
7.21978338 15.72895504 5.64840115
3.92998191 15.02495531 1.63632222
3.31546045 4.41695994 6.52049302
5.23000582 4.38628079 1.68632155
5.84127522 15.02526454 1.13533997
3.31352076 4.38617290 1.09739699
5.23229847 4.42649652 7.09636724
3.49863543 18.39342703 6.93817511
3.58493152 17.36491511 6.88071791
6.17267242 17.05057011 7.81728844
2.88973432 17.22647653 4.19491359
4.28303694 17.24299503 9.48775497
1.07013873 16.95216491 5.90693201
3.27080174 20.07866632 7.20652127
4.38151766 19.71342554 5.97096981
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4215 (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) : 0.2088555E+04 (-0.1160717E+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 = 22017.98442208
-Hartree energ DENC = -36202.29967782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67961091
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01568797
eigenvalues EBANDS = -536.91224357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.55515246 eV
energy without entropy = 2088.53946449 energy(sigma->0) = 2088.54992314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230157E+04 (-0.2142391E+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 = 22017.98442208
-Hartree energ DENC = -36202.29967782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67961091
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656389
eigenvalues EBANDS = -2767.06023930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.60196736 eV
energy without entropy = -141.60853125 energy(sigma->0) = -141.60415532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3213646E+03 (-0.3162923E+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 = 22017.98442208
-Hartree energ DENC = -36202.29967782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67961091
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02875423
eigenvalues EBANDS = -3088.38956157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.96660774 eV
energy without entropy = -462.93785351 energy(sigma->0) = -462.95702300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1330256E+02 (-0.1324993E+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 = 22017.98442208
-Hartree energ DENC = -36202.29967782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67961091
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03048124
eigenvalues EBANDS = -3101.69038975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.26916294 eV
energy without entropy = -476.23868170 energy(sigma->0) = -476.25900253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.4514946E+00 (-0.4512115E+00)
number of electron 325.9999692 magnetization
augmentation part 12.3547387 magnetization
Broyden mixing:
rms(total) = 0.43279E+01 rms(broyden)= 0.43248E+01
rms(prec ) = 0.45335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36202.29967782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67961091
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03041085
eigenvalues EBANDS = -3102.14195477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.72065757 eV
energy without entropy = -476.69024671 energy(sigma->0) = -476.71052062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2159829E+02 (-0.1494549E+02)
number of electron 325.9999728 magnetization
augmentation part 7.8926356 magnetization
Broyden mixing:
rms(total) = 0.40734E+01 rms(broyden)= 0.40716E+01
rms(prec ) = 0.44711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5438
0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36589.87991150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96479792
PAW double counting = 19929.46474140 -19261.05370687
entropy T*S EENTRO = 0.01896723
eigenvalues EBANDS = -2713.50355664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.12237217 eV
energy without entropy = -455.14133941 energy(sigma->0) = -455.12869458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2262280E+01 (-0.4263346E+01)
number of electron 325.9999740 magnetization
augmentation part 9.6185035 magnetization
Broyden mixing:
rms(total) = 0.21942E+01 rms(broyden)= 0.21918E+01
rms(prec ) = 0.23349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
1.1577 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36629.09775675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39646485
PAW double counting = 23573.35442332 -22902.91776492
entropy T*S EENTRO = -0.02124061
eigenvalues EBANDS = -2672.44051390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.86009172 eV
energy without entropy = -452.83885110 energy(sigma->0) = -452.85301151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6942525E+01 (-0.9674047E+00)
number of electron 325.9999738 magnetization
augmentation part 9.6639410 magnetization
Broyden mixing:
rms(total) = 0.13126E+01 rms(broyden)= 0.13124E+01
rms(prec ) = 0.14546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
0.4068 0.9466 2.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36674.71364052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22753299
PAW double counting = 29036.12025163 -28366.64890681
entropy T*S EENTRO = -0.01834794
eigenvalues EBANDS = -2623.75075252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91756687 eV
energy without entropy = -445.89921893 energy(sigma->0) = -445.91145089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2112524E+01 (-0.3623605E+01)
number of electron 325.9999753 magnetization
augmentation part 8.1846600 magnetization
Broyden mixing:
rms(total) = 0.20113E+01 rms(broyden)= 0.20063E+01
rms(prec ) = 0.22510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
1.9118 1.0019 0.3658 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36699.08030163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79830310
PAW double counting = 34847.05789271 -34178.81450008
entropy T*S EENTRO = -0.07639594
eigenvalues EBANDS = -2606.78138513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.03009068 eV
energy without entropy = -447.95369474 energy(sigma->0) = -448.00462537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2325725E+01 (-0.1995430E+01)
number of electron 325.9999761 magnetization
augmentation part 8.8526853 magnetization
Broyden mixing:
rms(total) = 0.10201E+01 rms(broyden)= 0.10163E+01
rms(prec ) = 0.10611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
1.9289 0.9903 0.3725 0.2635 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36705.59433795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96960580
PAW double counting = 34602.67776936 -33933.87596560
entropy T*S EENTRO = 0.00324813
eigenvalues EBANDS = -2597.75098208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70436605 eV
energy without entropy = -445.70761418 energy(sigma->0) = -445.70544876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1271034E+00 (-0.2820556E-01)
number of electron 325.9999761 magnetization
augmentation part 8.8959420 magnetization
Broyden mixing:
rms(total) = 0.97703E+00 rms(broyden)= 0.97689E+00
rms(prec ) = 0.10213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
1.9112 0.9329 0.6043 0.6043 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36705.12645944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12425104
PAW double counting = 34630.81537491 -33961.98495071
entropy T*S EENTRO = 0.00358415
eigenvalues EBANDS = -2598.27535888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57726265 eV
energy without entropy = -445.58084680 energy(sigma->0) = -445.57845737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1712461E+00 (-0.1019549E-01)
number of electron 325.9999761 magnetization
augmentation part 8.8481827 magnetization
Broyden mixing:
rms(total) = 0.88773E+00 rms(broyden)= 0.88772E+00
rms(prec ) = 0.93357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.3016 2.3016 1.1144 1.1144 0.4812 0.4812 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36708.60282764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53703337
PAW double counting = 34382.58747283 -33713.81779359
entropy T*S EENTRO = 0.00568332
eigenvalues EBANDS = -2594.98188116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40601659 eV
energy without entropy = -445.41169990 energy(sigma->0) = -445.40791102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4529333E+00 (-0.2156154E+00)
number of electron 325.9999779 magnetization
augmentation part 8.3753624 magnetization
Broyden mixing:
rms(total) = 0.15706E+01 rms(broyden)= 0.15665E+01
rms(prec ) = 0.17547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.5869 2.5869 0.9901 0.9901 0.4948 0.4948 0.4566 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36703.54684684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32868387
PAW double counting = 33376.69420884 -32707.76056461
entropy T*S EENTRO = -0.05392966
eigenvalues EBANDS = -2602.38679773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85894984 eV
energy without entropy = -445.80502018 energy(sigma->0) = -445.84097329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8089147E+00 (-0.5027958E+00)
number of electron 325.9999760 magnetization
augmentation part 8.7785439 magnetization
Broyden mixing:
rms(total) = 0.65977E+00 rms(broyden)= 0.65276E+00
rms(prec ) = 0.70759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.2522 2.2522 0.8897 0.8897 1.0370 0.4941 0.4941 0.5315 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36705.99741672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53417092
PAW double counting = 33317.82579001 -32648.75419620
entropy T*S EENTRO = 0.05818302
eigenvalues EBANDS = -2599.58286243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05003511 eV
energy without entropy = -445.10821814 energy(sigma->0) = -445.06942945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4396422E+00 (-0.5898966E-01)
number of electron 325.9999760 magnetization
augmentation part 8.8467736 magnetization
Broyden mixing:
rms(total) = 0.45648E+00 rms(broyden)= 0.45617E+00
rms(prec ) = 0.51093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
2.1908 2.1908 0.9248 0.9248 1.0734 0.7282 0.4624 0.4624 0.4471 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36707.04862957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68999249
PAW double counting = 33776.21715740 -33106.92260725
entropy T*S EENTRO = 0.01441482
eigenvalues EBANDS = -2597.42701707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61039289 eV
energy without entropy = -444.62480771 energy(sigma->0) = -444.61519783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1396193E+00 (-0.1350080E-01)
number of electron 325.9999760 magnetization
augmentation part 8.9056321 magnetization
Broyden mixing:
rms(total) = 0.40163E+00 rms(broyden)= 0.40162E+00
rms(prec ) = 0.45538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
2.4996 1.4106 1.4106 0.7535 0.7535 0.7632 0.7632 0.5101 0.5101 0.5151
0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36708.17947981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54078861
PAW double counting = 33834.47525988 -33165.12330093
entropy T*S EENTRO = 0.01553321
eigenvalues EBANDS = -2596.06587080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47077356 eV
energy without entropy = -444.48630676 energy(sigma->0) = -444.47595129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6934152E-01 (-0.1016205E-02)
number of electron 325.9999759 magnetization
augmentation part 8.9223034 magnetization
Broyden mixing:
rms(total) = 0.36292E+00 rms(broyden)= 0.36290E+00
rms(prec ) = 0.41099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.5266 1.7233 1.7233 1.1586 1.1586 1.1363 0.8286 0.8286 0.4946 0.4946
0.4826 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36712.78191999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65433135
PAW double counting = 34134.43792997 -33465.12418676
entropy T*S EENTRO = 0.00186883
eigenvalues EBANDS = -2591.45575173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40143204 eV
energy without entropy = -444.40330087 energy(sigma->0) = -444.40205498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1227410E+00 (-0.1939828E+00)
number of electron 325.9999746 magnetization
augmentation part 9.3252282 magnetization
Broyden mixing:
rms(total) = 0.62454E+00 rms(broyden)= 0.61777E+00
rms(prec ) = 0.66815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
2.4890 1.5766 1.5766 1.2621 1.0554 1.0554 0.7708 0.7708 0.4981 0.4981
0.4882 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36729.45326673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62812346
PAW double counting = 34947.42478667 -34278.09311944
entropy T*S EENTRO = -0.06942747
eigenvalues EBANDS = -2574.58208380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27869102 eV
energy without entropy = -444.20926355 energy(sigma->0) = -444.25554853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1684736E+00 (-0.2474092E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1716346 magnetization
Broyden mixing:
rms(total) = 0.25282E+00 rms(broyden)= 0.25168E+00
rms(prec ) = 0.26186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
2.4794 1.5930 1.5930 1.2887 1.0230 1.0230 0.7444 0.7444 0.4993 0.4993
0.4896 0.2306 0.1939 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36725.33587514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56674969
PAW double counting = 34819.60502290 -34150.22771843
entropy T*S EENTRO = -0.04138945
eigenvalues EBANDS = -2578.54330323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11021737 eV
energy without entropy = -444.06882792 energy(sigma->0) = -444.09642088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3666676E-01 (-0.7875460E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1582258 magnetization
Broyden mixing:
rms(total) = 0.20160E+00 rms(broyden)= 0.20138E+00
rms(prec ) = 0.20770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
2.4681 1.6480 1.6480 1.3057 0.7631 0.7631 0.9953 0.9953 0.8110 0.8110
0.4957 0.4957 0.4849 0.2311 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36724.39159539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48870762
PAW double counting = 34787.34152335 -34117.94305792
entropy T*S EENTRO = -0.03469541
eigenvalues EBANDS = -2579.47406267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14688413 eV
energy without entropy = -444.11218872 energy(sigma->0) = -444.13531899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1370939E-01 (-0.5128181E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1738123 magnetization
Broyden mixing:
rms(total) = 0.19226E+00 rms(broyden)= 0.19226E+00
rms(prec ) = 0.19981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
2.4524 1.9503 1.9503 1.6115 1.2856 1.2856 0.9823 0.9823 0.7851 0.7851
0.4976 0.4976 0.4866 0.5403 0.2310 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36723.68287979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40562945
PAW double counting = 34714.92233196 -34045.46499371
entropy T*S EENTRO = -0.03768317
eigenvalues EBANDS = -2580.16929455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16059352 eV
energy without entropy = -444.12291035 energy(sigma->0) = -444.14803247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1944109E-01 (-0.3304961E-02)
number of electron 325.9999752 magnetization
augmentation part 9.2294518 magnetization
Broyden mixing:
rms(total) = 0.19577E+00 rms(broyden)= 0.19551E+00
rms(prec ) = 0.21763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
1.9265 1.9265 2.3916 2.1005 0.9951 0.9951 1.0552 1.0552 0.9656 0.9656
0.6909 0.6909 0.4962 0.4962 0.4839 0.2310 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36726.22308777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21965613
PAW double counting = 34860.91358247 -34191.36404833
entropy T*S EENTRO = -0.05092700
eigenvalues EBANDS = -2577.54150641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18003461 eV
energy without entropy = -444.12910761 energy(sigma->0) = -444.16305895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1589022E-01 (-0.1423619E-02)
number of electron 325.9999753 magnetization
augmentation part 9.2109922 magnetization
Broyden mixing:
rms(total) = 0.11286E+00 rms(broyden)= 0.11260E+00
rms(prec ) = 0.12560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
2.4590 1.9280 1.9280 1.8701 1.0009 1.0009 1.1266 1.1266 0.9280 0.9280
0.6915 0.6915 0.4960 0.4960 0.4839 0.2310 0.2630 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36725.44404966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17142553
PAW double counting = 34804.28690628 -34134.71025014
entropy T*S EENTRO = -0.03959502
eigenvalues EBANDS = -2578.29487766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16414440 eV
energy without entropy = -444.12454937 energy(sigma->0) = -444.15094605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5046686E-02 (-0.1472596E-03)
number of electron 325.9999754 magnetization
augmentation part 9.2037489 magnetization
Broyden mixing:
rms(total) = 0.94611E-01 rms(broyden)= 0.94554E-01
rms(prec ) = 0.10564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.9420 1.9420 2.4156 2.1551 0.9786 0.9786 1.0141 1.0141 1.0213 1.0213
0.6432 0.6432 0.6435 0.6435 0.4971 0.4971 0.4828 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36725.65600952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18526981
PAW double counting = 34812.66794367 -34143.09981341
entropy T*S EENTRO = -0.03676133
eigenvalues EBANDS = -2578.09611659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16919108 eV
energy without entropy = -444.13242975 energy(sigma->0) = -444.15693730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.5679068E-03 (-0.5421935E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1727098 magnetization
Broyden mixing:
rms(total) = 0.32046E-01 rms(broyden)= 0.31075E-01
rms(prec ) = 0.34311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
1.9607 1.9607 2.3762 2.3762 1.0153 1.0153 1.2194 1.2194 0.8828 0.8828
0.9320 0.8847 0.8847 0.6254 0.4969 0.4969 0.4858 0.4351 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36725.56969328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19500758
PAW double counting = 34795.67718238 -34126.10752506
entropy T*S EENTRO = -0.02547875
eigenvalues EBANDS = -2578.20441234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16862317 eV
energy without entropy = -444.14314442 energy(sigma->0) = -444.16013026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3727681E-02 (-0.1195104E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1596624 magnetization
Broyden mixing:
rms(total) = 0.13678E-01 rms(broyden)= 0.13163E-01
rms(prec ) = 0.14113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.4442 1.9565 1.9565 1.7936 1.7936 1.3148 1.3148 1.0170 1.0170 0.8582
0.8582 0.7141 0.7141 0.7331 0.7331 0.4972 0.4972 0.5046 0.4765 0.2310
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36726.17285219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22951408
PAW double counting = 34791.71320856 -34122.15290462
entropy T*S EENTRO = -0.02228543
eigenvalues EBANDS = -2577.63332755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17235086 eV
energy without entropy = -444.15006543 energy(sigma->0) = -444.16492238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1952587E-02 (-0.4434105E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1619385 magnetization
Broyden mixing:
rms(total) = 0.15609E-01 rms(broyden)= 0.15605E-01
rms(prec ) = 0.17275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.4076 2.4076 2.3568 1.9704 1.9704 1.3067 1.3067 1.0124 1.0124 0.8378
0.8378 0.9522 0.9522 0.7800 0.7800 0.4971 0.4971 0.6060 0.4948 0.4695
0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36726.96474306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24207576
PAW double counting = 34805.57217427 -34136.01542506
entropy T*S EENTRO = -0.02346431
eigenvalues EBANDS = -2576.85121734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17430344 eV
energy without entropy = -444.15083913 energy(sigma->0) = -444.16648201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8250502E-03 (-0.2491538E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1550056 magnetization
Broyden mixing:
rms(total) = 0.89388E-02 rms(broyden)= 0.88082E-02
rms(prec ) = 0.90345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.8418 2.7086 1.9755 1.9755 1.5553 1.5553 1.0089 1.0089 1.2428 1.2428
1.1433 0.8646 0.8646 0.7705 0.7705 0.7337 0.6715 0.4971 0.4971 0.4932
0.4690 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36727.56125826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25748514
PAW double counting = 34798.44193775 -34128.88529140
entropy T*S EENTRO = -0.02132531
eigenvalues EBANDS = -2576.27297269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17512849 eV
energy without entropy = -444.15380319 energy(sigma->0) = -444.16802006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4176095E-03 (-0.1384704E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1501468 magnetization
Broyden mixing:
rms(total) = 0.11637E-01 rms(broyden)= 0.11584E-01
rms(prec ) = 0.12473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
3.1485 1.9763 1.9763 2.4826 2.1785 2.1785 1.0109 1.0109 1.1365 1.1365
1.1334 0.8463 0.8463 0.8078 0.8078 0.7872 0.7872 0.4971 0.4971 0.6100
0.4947 0.4699 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36727.82663208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26732948
PAW double counting = 34789.51393257 -34119.95945343
entropy T*S EENTRO = -0.02036027
eigenvalues EBANDS = -2576.01665866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17554610 eV
energy without entropy = -444.15518583 energy(sigma->0) = -444.16875934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2302270E-03 (-0.1276545E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1486686 magnetization
Broyden mixing:
rms(total) = 0.78660E-02 rms(broyden)= 0.78649E-02
rms(prec ) = 0.88776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
3.6892 1.9845 1.9845 2.5215 2.2945 2.2945 1.0120 1.0120 1.1852 1.1852
0.8451 0.8451 0.9964 0.9964 0.8675 0.8675 0.7609 0.7609 0.4971 0.4971
0.6338 0.4939 0.4694 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36728.18430614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28331420
PAW double counting = 34781.16929062 -34111.61973348
entropy T*S EENTRO = -0.02045098
eigenvalues EBANDS = -2575.67018684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17577633 eV
energy without entropy = -444.15532535 energy(sigma->0) = -444.16895934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1215602E-03 (-0.2645532E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1532869 magnetization
Broyden mixing:
rms(total) = 0.38862E-02 rms(broyden)= 0.37262E-02
rms(prec ) = 0.39987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
3.9113 1.9779 1.9779 2.2202 2.2202 1.9996 1.9996 1.0112 1.0112 1.2783
1.2783 1.0793 1.0793 0.8434 0.8434 0.7985 0.7985 0.7992 0.7992 0.4971
0.4971 0.6276 0.4942 0.4697 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36728.48551701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28396408
PAW double counting = 34784.19358313 -34114.64454211
entropy T*S EENTRO = -0.02172571
eigenvalues EBANDS = -2575.36795656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17589789 eV
energy without entropy = -444.15417218 energy(sigma->0) = -444.16865598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1619757E-03 (-0.4005899E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1556294 magnetization
Broyden mixing:
rms(total) = 0.86971E-02 rms(broyden)= 0.86644E-02
rms(prec ) = 0.94804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
4.4644 1.9818 1.9818 2.4787 2.4787 1.7892 1.7892 1.0121 1.0121 1.1538
1.1538 1.3040 1.3040 0.8480 0.8480 0.8804 0.8804 0.7827 0.7827 0.4971
0.4971 0.7061 0.6331 0.4941 0.4696 0.2310 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36728.66842505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28506164
PAW double counting = 34782.22428349 -34112.67639383
entropy T*S EENTRO = -0.02242958
eigenvalues EBANDS = -2575.18445282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17605986 eV
energy without entropy = -444.15363029 energy(sigma->0) = -444.16858334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.9253708E-06 (-0.1940028E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1556294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22017.98442208
-Hartree energ DENC = -36728.62646971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28008438
PAW double counting = 34775.97642867 -34106.42705727
entropy T*S EENTRO = -0.02157560
eigenvalues EBANDS = -2575.22376755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17606079 eV
energy without entropy = -444.15448519 energy(sigma->0) = -444.16886892
--------------------------------------------------------------------------------------------------------
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 -89.6784 2 -89.7199 3 -89.6785 4 -89.6878 5 -89.8046
6 -89.8211 7 -89.5430 8 -90.0229 9 -89.5513 10 -90.0149
11 -90.4935 12 -89.6531 13 -89.6921 14 -89.6577 15 -89.7338
16 -89.7923 17 -89.8252 18 -89.6615 19 -90.0121 20 -89.6770
21 -90.0215 22 -89.6769 23 -89.7282 24 -89.6792 25 -89.6846
26 -89.9337 27 -89.7975 28 -89.5253 29 -90.0247 30 -89.5335
31 -90.0169 32 -89.6559 33 -89.6920 34 -89.6579 35 -89.7358
36 -89.7638 37 -89.9283 38 -89.6911 39 -90.0117 40 -89.6934
41 -90.0218 42 -90.3799 43 -76.4565 44 -76.6524 45 -76.8105
46 -76.8152 47 -76.5643 48 -76.1176 49 -76.8139 50 -76.8125
51 -76.3171 52 -76.6117 53 -76.8084 54 -76.8131 55 -76.5967
56 -76.4617 57 -76.8142 58 -76.8086 59 -39.8527 60 -40.1161
61 -40.1496 62 -39.7724 63 -40.5252 64 -40.1457 65 -40.1210
66 -40.1563 67 -39.7641 68 -40.1223 69 -40.1453 70 -39.7485
71 -40.1481 72 -40.1159 73 -38.4692 74 -68.2880 75 -80.6849
76 -80.5367 77 -80.4715 78 -80.8425 79 -79.4901 80 -79.3250
E-fermi : -0.6895 XC(G=0): -5.5648 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1573 2.00000
2 -25.0238 2.00000
3 -24.5459 2.00000
4 -24.4728 2.00000
5 -23.4185 2.00000
6 -21.5525 2.00000
7 -21.5093 2.00000
8 -21.4152 2.00000
9 -21.0206 2.00000
10 -21.0204 2.00000
11 -21.0167 2.00000
12 -21.0151 2.00000
13 -20.8550 2.00000
14 -20.7987 2.00000
15 -20.7906 2.00000
16 -20.6037 2.00000
17 -20.5800 2.00000
18 -20.5262 2.00000
19 -20.5191 2.00000
20 -20.4309 2.00000
21 -20.4013 2.00000
22 -20.2572 2.00000
23 -16.4031 2.00000
24 -12.2006 2.00000
25 -11.5233 2.00000
26 -11.2044 2.00000
27 -11.1235 2.00000
28 -10.7867 2.00000
29 -10.7746 2.00000
30 -10.5688 2.00000
31 -10.4595 2.00000
32 -10.2695 2.00000
33 -10.2688 2.00000
34 -10.1537 2.00000
35 -10.1404 2.00000
36 -10.0504 2.00000
37 -10.0440 2.00000
38 -9.9155 2.00000
39 -9.8794 2.00000
40 -9.8715 2.00000
41 -9.5688 2.00000
42 -9.5340 2.00000
43 -9.4757 2.00000
44 -9.4529 2.00000
45 -9.3231 2.00000
46 -9.1842 2.00000
47 -9.1122 2.00000
48 -8.9978 2.00000
49 -8.9158 2.00000
50 -8.7225 2.00000
51 -8.6873 2.00000
52 -8.5565 2.00000
53 -8.5145 2.00000
54 -8.3110 2.00000
55 -8.2006 2.00000
56 -7.9846 2.00000
57 -7.9548 2.00000
58 -7.8182 2.00000
59 -7.6557 2.00000
60 -7.6328 2.00000
61 -7.5293 2.00000
62 -7.4909 2.00000
63 -7.4564 2.00000
64 -7.4235 2.00000
65 -7.0687 2.00000
66 -7.0066 2.00000
67 -6.9465 2.00000
68 -6.9148 2.00000
69 -6.8558 2.00000
70 -6.8080 2.00000
71 -6.7494 2.00000
72 -6.7386 2.00000
73 -6.6617 2.00000
74 -6.6515 2.00000
75 -6.5797 2.00000
76 -6.4915 2.00000
77 -6.3762 2.00000
78 -6.2124 2.00000
79 -6.1376 2.00000
80 -6.0835 2.00000
81 -5.9143 2.00000
82 -5.8151 2.00000
83 -5.7283 2.00000
84 -5.6689 2.00000
85 -5.6427 2.00000
86 -5.5627 2.00000
87 -5.5442 2.00000
88 -5.5085 2.00000
89 -5.4906 2.00000
90 -5.4151 2.00000
91 -5.4035 2.00000
92 -5.2276 2.00000
93 -5.1951 2.00000
94 -5.0787 2.00000
95 -5.0191 2.00000
96 -4.9329 2.00000
97 -4.8624 2.00000
98 -4.8457 2.00000
99 -4.8379 2.00000
100 -4.8289 2.00000
101 -4.7384 2.00000
102 -4.7033 2.00000
103 -4.6211 2.00000
104 -4.5701 2.00000
105 -4.5462 2.00000
106 -4.5048 2.00000
107 -4.4777 2.00000
108 -4.4698 2.00000
109 -4.4075 2.00000
110 -4.3716 2.00000
111 -4.3413 2.00000
112 -4.3228 2.00000
113 -4.2980 2.00000
114 -4.2408 2.00000
115 -4.2130 2.00000
116 -4.2055 2.00000
117 -4.0289 2.00000
118 -4.0174 2.00000
119 -3.9568 2.00000
120 -3.9456 2.00000
121 -3.9148 2.00000
122 -3.8452 2.00000
123 -3.8055 2.00000
124 -3.7664 2.00000
125 -3.6279 2.00000
126 -3.5873 2.00000
127 -3.5525 2.00000
128 -3.5338 2.00000
129 -3.5130 2.00000
130 -3.4315 2.00000
131 -3.3705 2.00000
132 -3.3247 2.00000
133 -3.3096 2.00000
134 -3.2777 2.00000
135 -3.2290 2.00000
136 -3.0330 2.00000
137 -2.9888 2.00000
138 -2.5566 2.00000
139 -2.4903 2.00000
140 -2.4631 2.00000
141 -2.3833 2.00000
142 -2.2967 2.00000
143 -2.1691 2.00000
144 -2.1644 2.00000
145 -2.1520 2.00000
146 -2.1314 2.00000
147 -2.0995 2.00000
148 -2.0854 2.00000
149 -2.0759 2.00000
150 -2.0613 2.00000
151 -2.0005 2.00000
152 -1.9837 2.00000
153 -1.9122 2.00000
154 -1.8066 2.00000
155 -1.7995 2.00000
156 -1.7847 2.00000
157 -1.6357 2.00000
158 -1.5955 2.00000
159 -1.4933 2.00000
160 -1.2850 2.00021
161 -1.0676 2.02244
162 -0.8211 1.88853
163 -0.6278 0.50384
164 -0.5030 -0.03337
165 0.4672 -0.00000
166 0.7903 -0.00000
167 0.7972 -0.00000
168 0.8631 -0.00000
169 0.8658 -0.00000
170 0.8709 -0.00000
171 1.0430 -0.00000
172 1.0704 -0.00000
173 1.1083 -0.00000
174 1.1567 -0.00000
175 1.2135 -0.00000
176 1.3686 -0.00000
177 1.3853 -0.00000
178 1.5321 -0.00000
179 1.7037 -0.00000
180 1.7400 -0.00000
181 1.8515 -0.00000
182 1.8598 -0.00000
183 2.2316 -0.00000
184 2.2376 -0.00000
185 2.3054 -0.00000
186 2.3811 -0.00000
187 2.4008 -0.00000
188 2.4351 -0.00000
189 2.5557 -0.00000
190 2.6018 -0.00000
191 2.6213 -0.00000
192 2.6452 -0.00000
193 2.6801 -0.00000
194 2.6974 -0.00000
195 2.7105 -0.00000
196 2.9684 -0.00000
197 2.9758 -0.00000
198 3.0467 -0.00000
199 3.1447 -0.00000
200 3.3225 -0.00000
201 3.3360 -0.00000
202 3.3461 -0.00000
203 3.3521 -0.00000
204 3.3794 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1559 2.00000
2 -25.0240 2.00000
3 -24.5453 2.00000
4 -24.4723 2.00000
5 -23.4180 2.00000
6 -21.3953 2.00000
7 -21.3932 2.00000
8 -21.3622 2.00000
9 -21.3602 2.00000
10 -21.2534 2.00000
11 -21.2301 2.00000
12 -20.7898 2.00000
13 -20.7010 2.00000
14 -20.6988 2.00000
15 -20.6610 2.00000
16 -20.6585 2.00000
17 -20.5951 2.00000
18 -20.5390 2.00000
19 -20.4535 2.00000
20 -20.4419 2.00000
21 -20.3946 2.00000
22 -20.3775 2.00000
23 -16.4026 2.00000
24 -11.6725 2.00000
25 -11.6667 2.00000
26 -11.0550 2.00000
27 -11.0310 2.00000
28 -10.8228 2.00000
29 -10.7808 2.00000
30 -10.6654 2.00000
31 -10.6551 2.00000
32 -10.5813 2.00000
33 -10.4735 2.00000
34 -10.4044 2.00000
35 -10.3500 2.00000
36 -10.1906 2.00000
37 -10.1411 2.00000
38 -10.1193 2.00000
39 -10.0810 2.00000
40 -9.6022 2.00000
41 -9.6009 2.00000
42 -9.5136 2.00000
43 -9.4382 2.00000
44 -9.3890 2.00000
45 -9.3092 2.00000
46 -9.2325 2.00000
47 -9.2298 2.00000
48 -9.1485 2.00000
49 -9.1157 2.00000
50 -8.5848 2.00000
51 -8.5311 2.00000
52 -8.4844 2.00000
53 -8.2964 2.00000
54 -8.2907 2.00000
55 -8.2035 2.00000
56 -8.1235 2.00000
57 -7.9194 2.00000
58 -7.8476 2.00000
59 -7.6429 2.00000
60 -7.3985 2.00000
61 -7.3823 2.00000
62 -7.3599 2.00000
63 -7.3197 2.00000
64 -7.2440 2.00000
65 -7.1982 2.00000
66 -7.0368 2.00000
67 -6.9514 2.00000
68 -6.8603 2.00000
69 -6.7696 2.00000
70 -6.6986 2.00000
71 -6.5780 2.00000
72 -6.4925 2.00000
73 -6.4807 2.00000
74 -6.3246 2.00000
75 -6.2128 2.00000
76 -5.9643 2.00000
77 -5.8747 2.00000
78 -5.8488 2.00000
79 -5.8309 2.00000
80 -5.7841 2.00000
81 -5.7320 2.00000
82 -5.7165 2.00000
83 -5.6610 2.00000
84 -5.6421 2.00000
85 -5.5560 2.00000
86 -5.4842 2.00000
87 -5.4556 2.00000
88 -5.3938 2.00000
89 -5.2911 2.00000
90 -5.2788 2.00000
91 -5.2452 2.00000
92 -5.2171 2.00000
93 -5.1890 2.00000
94 -5.1525 2.00000
95 -5.0949 2.00000
96 -5.0355 2.00000
97 -4.9825 2.00000
98 -4.8823 2.00000
99 -4.8526 2.00000
100 -4.8247 2.00000
101 -4.8005 2.00000
102 -4.7993 2.00000
103 -4.7631 2.00000
104 -4.7421 2.00000
105 -4.6935 2.00000
106 -4.6765 2.00000
107 -4.5481 2.00000
108 -4.5172 2.00000
109 -4.4513 2.00000
110 -4.4032 2.00000
111 -4.3946 2.00000
112 -4.3597 2.00000
113 -4.3207 2.00000
114 -4.2880 2.00000
115 -4.2027 2.00000
116 -4.1609 2.00000
117 -4.1169 2.00000
118 -4.0982 2.00000
119 -4.0231 2.00000
120 -4.0075 2.00000
121 -3.8970 2.00000
122 -3.8685 2.00000
123 -3.8128 2.00000
124 -3.7735 2.00000
125 -3.7681 2.00000
126 -3.7335 2.00000
127 -3.6793 2.00000
128 -3.6567 2.00000
129 -3.5997 2.00000
130 -3.5643 2.00000
131 -3.5162 2.00000
132 -3.4580 2.00000
133 -3.2877 2.00000
134 -3.2479 2.00000
135 -3.1896 2.00000
136 -3.1643 2.00000
137 -3.0941 2.00000
138 -3.0869 2.00000
139 -2.9372 2.00000
140 -2.9225 2.00000
141 -2.9119 2.00000
142 -2.8541 2.00000
143 -2.7392 2.00000
144 -2.6905 2.00000
145 -2.5573 2.00000
146 -2.5225 2.00000
147 -2.4583 2.00000
148 -2.1691 2.00000
149 -2.1665 2.00000
150 -2.0976 2.00000
151 -2.0625 2.00000
152 -2.0567 2.00000
153 -2.0094 2.00000
154 -1.9942 2.00000
155 -1.8932 2.00000
156 -1.8767 2.00000
157 -1.8456 2.00000
158 -1.7698 2.00000
159 -1.7494 2.00000
160 -1.6844 2.00000
161 -1.6767 2.00000
162 -1.5419 2.00000
163 -1.5246 2.00000
164 -0.6267 0.49614
165 0.5353 -0.00000
166 0.5401 -0.00000
167 1.0048 -0.00000
168 1.0065 -0.00000
169 1.7134 -0.00000
170 1.7245 -0.00000
171 1.7739 -0.00000
172 1.7821 -0.00000
173 1.7927 -0.00000
174 1.8061 -0.00000
175 1.9538 -0.00000
176 1.9559 -0.00000
177 2.1505 -0.00000
178 2.1586 -0.00000
179 2.3511 -0.00000
180 2.3573 -0.00000
181 2.4189 -0.00000
182 2.4239 -0.00000
183 2.5249 -0.00000
184 2.5328 -0.00000
185 2.5490 -0.00000
186 2.5586 -0.00000
187 2.5643 -0.00000
188 2.5748 -0.00000
189 2.7655 -0.00000
190 2.7695 -0.00000
191 2.8016 -0.00000
192 2.8121 -0.00000
193 2.9814 -0.00000
194 2.9949 -0.00000
195 3.4983 -0.00000
196 3.5000 -0.00000
197 3.5799 -0.00000
198 3.5860 -0.00000
199 3.6528 -0.00000
200 3.6593 -0.00000
201 3.6737 -0.00000
202 3.6849 -0.00000
203 3.7837 -0.00000
204 3.7932 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1567 2.00000
2 -25.0232 2.00000
3 -24.5456 2.00000
4 -24.4726 2.00000
5 -23.4181 2.00000
6 -21.5357 2.00000
7 -21.5269 2.00000
8 -21.4149 2.00000
9 -21.0202 2.00000
10 -21.0198 2.00000
11 -21.0171 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 27966.10974-33353.66310 27405.47211 36.14255 -36.55033 -125.11704
Hartree 32394.47617-27081.34961 31414.93092 40.38777 -50.70362 -83.19138
E(xc) -1327.80907 -1329.24080 -1327.23061 0.07466 -0.03236 -0.17664
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -2.3225934 -19.8795778 -20.7207994 -1.2817281 -0.0315872 -1.0144691
in kB -1.7692522 -15.1434114 -15.7842180 -0.9763656 -0.0240618 -0.7727791
external PRESSURE = -10.8989605 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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0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.616E+01 -.661E-03 0.432E-02 -.826E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.652E+01 -.571E-03 0.281E-02 -.109E-02
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0.364E+01 -.202E+03 -.135E+02 -.608E+01 0.196E+03 -.337E+01 0.241E+01 0.552E+01 0.169E+02 0.852E-04 -.149E-01 0.868E-03
0.260E+02 0.621E+03 0.506E+02 -.498E+02 -.641E+03 -.571E+02 0.237E+02 0.210E+02 0.649E+01 -.881E-03 0.216E-02 0.423E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.819E-03 0.387E-02 0.764E-03
0.403E+02 -.858E+02 0.312E+02 -.454E+02 0.866E+02 -.357E+02 0.511E+01 -.892E+00 0.450E+01 0.390E-03 -.213E-02 0.231E-03
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0.415E+02 -.851E+02 -.289E+02 -.466E+02 0.862E+02 0.333E+02 0.508E+01 -.104E+01 -.446E+01 0.261E-03 -.209E-02 -.150E-03
0.467E+02 -.124E+03 -.912E+01 -.547E+02 0.131E+03 0.760E+01 0.644E+01 -.663E+01 0.146E+01 0.230E-03 -.280E-02 0.315E-03
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0.377E+02 -.823E+02 0.294E+02 -.429E+02 0.833E+02 -.337E+02 0.513E+01 -.952E+00 0.435E+01 0.259E-03 -.209E-02 0.183E-03
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-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.849E+00 0.470E+01 -.169E-03 0.499E-03 0.576E-05
0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.373E+02 0.500E+01 -.925E+00 -.440E+01 0.264E-03 -.211E-02 -.298E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 -.375E-03 0.487E-03 -.320E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.350E-03 0.789E-03 0.345E-03
0.150E+02 -.136E+03 -.137E+02 -.155E+02 0.143E+03 0.140E+02 0.539E+00 -.685E+01 -.354E+00 -.435E-03 -.685E-02 0.633E-03
0.114E+02 -.474E+03 -.114E+02 -.110E+02 0.473E+03 0.112E+02 -.558E+00 0.982E+00 0.947E-03 -.135E-03 -.213E-01 0.899E-03
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-.365E+02 -.763E+03 0.332E+03 0.440E+02 0.781E+03 -.376E+03 -.729E+01 -.180E+02 0.437E+02 -.984E-03 -.168E-01 -.720E-02
0.502E+02 -.777E+03 -.331E+03 -.605E+02 0.794E+03 0.374E+03 0.102E+02 -.172E+02 -.435E+02 0.166E-02 -.172E-01 0.570E-02
0.204E+03 -.739E+03 0.484E+02 -.244E+03 0.751E+03 -.412E+02 0.402E+02 -.112E+02 -.726E+01 -.789E-03 -.194E-01 -.195E-02
0.162E+03 -.770E+03 -.187E+03 -.169E+03 0.779E+03 0.196E+03 0.804E+01 -.896E+01 -.895E+01 -.208E-01 0.234E-02 0.263E-01
-.194E+03 -.715E+03 0.233E+03 0.203E+03 0.715E+03 -.243E+03 -.935E+01 -.322E+00 0.102E+02 0.302E-01 -.172E-01 -.359E-01
-----------------------------------------------------------------------------------------------
-.786E+02 -.838E+00 0.877E+01 -.199E-12 0.341E-12 0.568E-13 0.785E+02 0.101E+01 -.878E+01 0.792E-02 -.193E+00 -.727E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49866 7.77142 0.68505 -0.000841 -0.000819 0.001083
6.50126 9.75250 4.81932 0.001546 -0.004577 -0.000791
0.75017 7.77090 2.09304 -0.000053 -0.002797 -0.000859
0.75293 9.70049 3.44576 -0.003729 -0.004708 0.001603
6.55061 13.69884 4.71663 -0.017384 0.139485 0.101252
0.79145 13.60485 3.33672 0.006049 -0.006446 0.015635
6.50449 11.60208 0.70780 0.001391 -0.009176 0.008434
6.47073 5.80033 4.79072 0.003871 0.002960 -0.003732
0.75926 11.60414 2.09149 0.005478 0.005059 -0.010043
0.72352 5.78351 3.40446 0.001057 0.001086 0.004904
2.64370 16.66464 5.67306 -0.243501 -0.455793 -0.090627
6.49886 7.78706 6.11547 0.005308 -0.001908 0.002786
6.50702 9.70741 10.17645 0.001799 -0.001270 -0.000825
0.75151 7.79344 7.51538 0.004493 -0.002857 -0.004170
0.75999 9.76931 8.80050 -0.000804 -0.019314 0.010805
6.51056 13.59307 10.28920 -0.100118 0.029395 0.001751
0.75074 13.66672 8.93583 0.078047 1.314010 -0.715585
6.51326 11.74968 6.09475 -0.007060 0.004330 0.013638
6.47095 5.78139 10.21715 0.004386 0.000495 -0.009251
0.75891 11.75778 7.50650 -0.010451 -0.019308 -0.019764
0.72371 5.80265 8.83192 0.003100 -0.002670 0.007005
2.66576 7.77066 0.68560 -0.000770 -0.001968 0.000577
2.67214 9.74409 4.81473 -0.006385 0.002184 0.000061
4.58226 7.77011 2.09091 0.001336 -0.001509 -0.000429
4.58861 9.69987 3.44265 -0.001149 -0.006164 0.009143
2.71646 13.65088 4.69506 0.035123 0.346349 0.197344
4.64080 13.61670 3.33795 -0.003024 -0.012215 -0.013883
2.67879 11.59960 0.71548 0.001668 -0.004738 0.009331
2.64004 5.79660 4.79004 0.000719 0.003354 -0.005149
4.59702 11.61125 2.09999 0.006088 -0.023552 -0.032950
4.55551 5.78249 3.40234 0.001519 0.001962 0.005550
2.66663 7.78211 6.11567 0.003810 -0.003125 0.001618
2.67363 9.70728 10.17911 0.000577 0.003814 0.006419
4.58296 7.79019 7.51419 0.002678 -0.001529 -0.002684
4.59044 9.76160 8.80424 0.000092 0.003446 -0.000168
2.67054 13.58866 10.30071 0.020296 0.038427 -0.016437
4.57899 13.66281 8.92630 -0.033993 0.212642 -0.106528
2.67856 11.73059 6.10328 -0.001659 0.038382 0.016837
2.63846 5.78082 10.21797 0.004562 0.000448 -0.008263
4.59694 11.74637 7.50389 -0.000281 0.023955 0.006106
4.55470 5.80087 8.83262 0.002254 0.000187 0.004987
4.61063 16.69666 8.02607 0.315081 -0.254651 0.202955
2.74744 15.02130 5.63654 0.167278 0.149213 -0.186257
0.85656 14.92965 2.30053 -0.015576 0.019563 -0.012883
2.55577 4.50032 5.86744 0.002131 -0.002786 0.002422
0.63868 4.47535 2.34120 0.000053 -0.005235 -0.003673
2.76715 14.90955 0.49969 -0.005471 -0.018506 0.018348
0.87912 15.14118 8.08937 1.556468 -2.434632 0.814901
2.55466 4.47397 0.44545 0.000120 -0.003672 0.001296
0.64049 4.51277 7.74675 -0.000039 -0.006093 -0.001821
6.48850 15.07520 5.64293 0.005373 -0.080549 -0.099015
4.70741 14.91966 2.27626 -0.039198 0.011261 0.014891
6.38703 4.50599 5.87037 0.000629 -0.003357 0.001955
4.47208 4.47381 2.33953 -0.000358 -0.000732 -0.000873
6.60708 14.92265 0.47910 -0.017124 0.000222 0.039532
4.53576 15.06401 8.04517 -0.027735 -0.170030 0.080138
6.38788 4.47496 0.44515 0.000104 -0.002329 0.001678
4.47113 4.51079 7.74786 0.000602 -0.004992 -0.002359
0.09161 15.02573 1.64725 0.004925 -0.006837 0.004508
7.14769 4.42297 6.52271 0.001929 -0.001706 -0.001205
1.39736 4.38667 1.68927 0.002344 -0.000890 -0.001113
2.00368 15.02633 1.15159 0.019488 -0.003599 -0.025286
0.20965 15.78849 7.95583 -1.561101 1.133076 -0.068045
7.14557 4.38887 1.09891 0.003088 -0.001708 -0.001334
1.40182 4.42615 7.09596 0.002811 -0.003267 -0.001237
7.21978 15.72896 5.64840 -0.021616 -0.038506 -0.038959
3.92998 15.02496 1.63632 0.021422 -0.008638 0.031308
3.31546 4.41696 6.52049 0.004279 -0.000657 -0.000635
5.23001 4.38628 1.68632 0.001772 0.000312 0.002475
5.84128 15.02526 1.13534 0.023807 0.008747 -0.029545
3.31352 4.38617 1.09740 0.002236 -0.000613 0.000672
5.23230 4.42650 7.09637 0.002975 -0.003544 0.000051
3.49864 18.39343 6.93818 -0.006268 0.303786 0.020240
3.58493 17.36492 6.88072 -0.231398 -0.903462 -0.199057
6.17267 17.05057 7.81729 -0.086996 0.033592 -0.004860
2.88973 17.22648 4.19491 0.143067 -0.049667 0.188317
4.28304 17.24300 9.48775 -0.003207 0.065505 0.108147
1.07014 16.95216 5.90693 -0.186119 0.117778 -0.058841
3.27080 20.07867 7.20652 0.229953 0.017490 -0.259951
4.38152 19.71343 5.97097 -0.075775 0.564582 0.078384
-----------------------------------------------------------------------------------
total drift: -0.021014 -0.016170 -0.016662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1760607901 eV
energy without entropy= -444.1544851889 energy(sigma->0) = -444.16886892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.789
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.627 0.945 0.474 2.045
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.930 0.152 1.792
17 0.704 0.904 0.146 1.753
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.056 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.913 0.162 1.778
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.703 0.913 0.164 1.780
38 0.725 0.921 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.629 0.957 0.487 2.072
43 1.236 2.963 0.005 4.204
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.241 2.950 0.010 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.939 0.010 4.193
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.973 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.159 0.007 0.001 0.166
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.005 0.000 0.150
74 0.961 2.274 0.008 3.244
75 1.472 3.753 0.005 5.230
76 1.474 3.747 0.006 5.227
77 1.474 3.752 0.006 5.232
78 1.471 3.758 0.005 5.234
79 1.502 3.557 0.003 5.062
80 1.503 3.553 0.003 5.059
--------------------------------------------------
tot 61.83 110.36 4.98 177.16
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 859.842
User time (sec): 857.935
System time (sec): 1.908
Elapsed time (sec): 859.981
Maximum memory used (kb): 1587348.
Average memory used (kb): N/A
Minor page faults: 185360
Major page faults: 0
Voluntary context switches: 10503