./iterations/neb0_image08_iter71_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:04:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 25 2.35 32 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.776- 63 0.99 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.623 0.521- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.661- 79 1.00
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.60
76 0.276 0.682 0.385- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.140 0.662 0.573- 11 1.75
79 0.436 0.793 0.660- 73 1.00
80 0.561 0.674 0.465- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849459420 0.307683840 0.062980630
0.849749660 0.385225840 0.444663440
0.099511200 0.307473240 0.193040170
0.099817020 0.383510100 0.318629960
0.860260520 0.541718020 0.439021390
0.106410970 0.538415260 0.306214510
0.851565270 0.458649980 0.065474440
0.845573850 0.229690220 0.442234220
0.100858710 0.458760040 0.194295730
0.095481820 0.228965380 0.313856850
0.353890250 0.662201310 0.516660750
0.849694290 0.307971640 0.565028090
0.850497810 0.384162920 0.938384030
0.099913760 0.309232230 0.694010350
0.100392380 0.387793630 0.811897490
0.850702640 0.537596780 0.950914850
0.102712530 0.543075550 0.823529820
0.850829530 0.464095640 0.561770090
0.845678280 0.228983960 0.942655550
0.100397440 0.466820420 0.692188370
0.095896640 0.230205310 0.814759830
0.349234630 0.307514480 0.062868440
0.349647540 0.386123600 0.444715610
0.599122980 0.307842260 0.193056970
0.599750740 0.383918040 0.318687700
0.357876190 0.542494260 0.435433430
0.610132750 0.539432560 0.307724970
0.352197920 0.458168710 0.068047660
0.345439220 0.229930790 0.442067260
0.603548770 0.459376250 0.194869640
0.595503360 0.229263670 0.313892360
0.349191630 0.308475630 0.564229510
0.349883440 0.384142250 0.939210150
0.598989480 0.308453770 0.693533010
0.599812560 0.386539970 0.812433540
0.351729730 0.536555740 0.953855710
0.598691010 0.540945020 0.821770420
0.350296900 0.465257090 0.561697320
0.345758760 0.228889900 0.942747990
0.600185680 0.464910520 0.691881950
0.595550910 0.229663810 0.814584210
0.587542890 0.661938210 0.747765110
0.362456600 0.595226460 0.517716630
0.111559750 0.589701450 0.209039370
0.334605890 0.178561310 0.540803610
0.084403890 0.177272020 0.216016260
0.364308710 0.588772640 0.047786100
0.127975370 0.603003070 0.776216710
0.334444960 0.177389170 0.041078750
0.084641860 0.179514230 0.714138220
0.870503510 0.591255770 0.535776480
0.616485050 0.590764930 0.210751870
0.834407510 0.178293290 0.540927680
0.584650820 0.177619620 0.215861130
0.860823190 0.589857430 0.045030740
0.593588050 0.596440290 0.746404520
0.834600460 0.177403580 0.040826850
0.584661640 0.178773770 0.714504920
0.010986670 0.593649210 0.149227150
0.933579720 0.175055370 0.601180150
0.183342090 0.173682590 0.155800810
0.263107640 0.594287310 0.106365750
0.091137580 0.623550760 0.702950290
0.933549740 0.173787010 0.101018570
0.184149360 0.175744490 0.654305120
0.940630480 0.623406870 0.520643080
0.514142120 0.595020670 0.152584760
0.433893650 0.174842750 0.600745590
0.683631460 0.174032520 0.155673490
0.761012950 0.594738050 0.105565980
0.433493440 0.173888280 0.101233630
0.683982690 0.175259630 0.654418370
0.430313180 0.753936790 0.661319400
0.435115700 0.688188780 0.653744450
0.781326710 0.680560380 0.716202770
0.275562100 0.681721060 0.385247970
0.552108130 0.678020060 0.888033740
0.140450880 0.661913720 0.573457040
0.435820610 0.793457240 0.659704430
0.561207490 0.673773880 0.464665420
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)
0.84945942 0.30768384 0.06298063
0.84974966 0.38522584 0.44466344
0.09951120 0.30747324 0.19304017
0.09981702 0.38351010 0.31862996
0.86026052 0.54171802 0.43902139
0.10641097 0.53841526 0.30621451
0.85156527 0.45864998 0.06547444
0.84557385 0.22969022 0.44223422
0.10085871 0.45876004 0.19429573
0.09548182 0.22896538 0.31385685
0.35389025 0.66220131 0.51666075
0.84969429 0.30797164 0.56502809
0.85049781 0.38416292 0.93838403
0.09991376 0.30923223 0.69401035
0.10039238 0.38779363 0.81189749
0.85070264 0.53759678 0.95091485
0.10271253 0.54307555 0.82352982
0.85082953 0.46409564 0.56177009
0.84567828 0.22898396 0.94265555
0.10039744 0.46682042 0.69218837
0.09589664 0.23020531 0.81475983
0.34923463 0.30751448 0.06286844
0.34964754 0.38612360 0.44471561
0.59912298 0.30784226 0.19305697
0.59975074 0.38391804 0.31868770
0.35787619 0.54249426 0.43543343
0.61013275 0.53943256 0.30772497
0.35219792 0.45816871 0.06804766
0.34543922 0.22993079 0.44206726
0.60354877 0.45937625 0.19486964
0.59550336 0.22926367 0.31389236
0.34919163 0.30847563 0.56422951
0.34988344 0.38414225 0.93921015
0.59898948 0.30845377 0.69353301
0.59981256 0.38653997 0.81243354
0.35172973 0.53655574 0.95385571
0.59869101 0.54094502 0.82177042
0.35029690 0.46525709 0.56169732
0.34575876 0.22888990 0.94274799
0.60018568 0.46491052 0.69188195
0.59555091 0.22966381 0.81458421
0.58754289 0.66193821 0.74776511
0.36245660 0.59522646 0.51771663
0.11155975 0.58970145 0.20903937
0.33460589 0.17856131 0.54080361
0.08440389 0.17727202 0.21601626
0.36430871 0.58877264 0.04778610
0.12797537 0.60300307 0.77621671
0.33444496 0.17738917 0.04107875
0.08464186 0.17951423 0.71413822
0.87050351 0.59125577 0.53577648
0.61648505 0.59076493 0.21075187
0.83440751 0.17829329 0.54092768
0.58465082 0.17761962 0.21586113
0.86082319 0.58985743 0.04503074
0.59358805 0.59644029 0.74640452
0.83460046 0.17740358 0.04082685
0.58466164 0.17877377 0.71450492
0.01098667 0.59364921 0.14922715
0.93357972 0.17505537 0.60118015
0.18334209 0.17368259 0.15580081
0.26310764 0.59428731 0.10636575
0.09113758 0.62355076 0.70295029
0.93354974 0.17378701 0.10101857
0.18414936 0.17574449 0.65430512
0.94063048 0.62340687 0.52064308
0.51414212 0.59502067 0.15258476
0.43389365 0.17484275 0.60074559
0.68363146 0.17403252 0.15567349
0.76101295 0.59473805 0.10556598
0.43349344 0.17388828 0.10123363
0.68398269 0.17525963 0.65441837
0.43031318 0.75393679 0.66131940
0.43511570 0.68818878 0.65374445
0.78132671 0.68056038 0.71620277
0.27556210 0.68172106 0.38524797
0.55210813 0.67802006 0.88803374
0.14045088 0.66191372 0.57345704
0.43582061 0.79345724 0.65970443
0.56120749 0.67377388 0.46466542
position of ions in cartesian coordinates (Angst):
6.50949248 7.79246247 0.68253746
6.51171662 9.75630667 4.81893331
0.76256428 7.78712877 2.09202651
0.76490781 9.71285349 3.45307572
6.59226239 13.71965892 4.75778895
0.81543790 13.63601256 3.31852626
6.52562982 11.61586112 0.70956353
6.47971697 5.81718045 4.79260722
0.77289038 11.61864853 2.10563334
0.73168673 5.79882301 3.40134829
2.71189637 16.77104282 5.59918688
6.51129231 7.79975135 6.12335632
6.51744977 9.72938694 10.16951171
0.76564913 7.83167730 7.52117061
0.76931685 9.82133903 8.79874419
6.51901940 13.61528357 10.30531147
0.78709639 13.75403999 8.92480678
6.51999177 11.75377900 6.08804853
6.48051723 5.79929357 10.21580329
0.76935562 11.82278732 7.50142533
0.73486554 5.83022572 8.82976412
2.67621989 7.78817322 0.68132163
2.67938406 9.77904352 4.81949869
4.59113931 7.79647465 2.09220858
4.59594990 9.72318506 3.45370146
2.74244103 13.73931813 4.71890529
4.67550828 13.66177690 3.33489551
2.69892788 11.60367238 0.73745018
2.64713529 5.82327317 4.79079783
4.62505458 11.63425478 2.11185295
4.56340180 5.80637756 3.40173312
2.67589038 7.81251550 6.11470190
2.68119179 9.72886345 10.17846459
4.59011628 7.81196187 7.51599755
4.59642363 9.78958859 8.80455351
2.69534009 13.58891798 10.33718233
4.58782908 13.70008177 8.90573970
2.68436017 11.78319411 6.08725990
2.64958395 5.79691139 10.21680508
4.59928288 11.77441681 7.49810458
4.56376618 5.81651158 8.82786088
4.50239992 16.76437949 8.10372492
2.77754117 15.07482437 5.61062973
0.85489352 14.93489686 2.26541400
2.56411840 4.52227945 5.86082933
0.64679545 4.48962663 2.34102437
2.79173408 14.91137364 0.51787039
0.98068806 15.27177635 8.41206230
2.56288517 4.49259360 0.44518109
0.64861904 4.54641329 7.73930157
6.67075545 14.97426188 5.80634902
4.72418659 14.96183077 2.28397281
6.39414819 4.51549152 5.86217391
4.48023770 4.49843002 2.33934319
6.59657419 14.93884724 0.48800984
4.54872459 15.10556607 8.08897985
6.39562679 4.49295855 0.44245119
4.48032061 4.52766025 7.74327559
0.08419195 15.03487862 1.61721342
7.15411475 4.43348731 6.51514559
1.40496877 4.39872001 1.68845389
2.01622016 15.05103927 1.15271329
0.69839639 15.79217126 7.61805506
7.15388501 4.40136457 1.09476451
1.41115496 4.45094010 7.09087470
7.20814543 15.78852707 5.64234443
3.93992248 15.06961249 1.65360072
3.32497043 4.42810246 6.51043615
5.23873624 4.40758241 1.68707409
5.83171834 15.06245480 1.14404597
3.32190358 4.40392936 1.09709517
5.24142775 4.43866044 7.09210202
3.29753293 19.09435393 7.16689028
3.33433512 17.42920668 7.08479858
5.98738471 17.23600830 7.76167563
2.11165993 17.26540391 4.17503242
4.23085981 17.17167164 9.62385253
1.07628914 16.76375926 6.21470304
3.33973692 20.09525675 7.14938843
4.30058912 17.06413204 5.03569997
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2352
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102476E+04 (-0.1160271E+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 = 23807.55098749
-Hartree energ DENC = -37983.04368012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08910337
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01784197
eigenvalues EBANDS = -532.22560589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.47599971 eV
energy without entropy = 2102.45815774 energy(sigma->0) = 2102.47005239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244815E+04 (-0.2154286E+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 = 23807.55098749
-Hartree energ DENC = -37983.04368012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08910337
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01908266
eigenvalues EBANDS = -2777.04165772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33881143 eV
energy without entropy = -142.35789409 energy(sigma->0) = -142.34517232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3239590E+03 (-0.3206925E+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 = 23807.55098749
-Hartree energ DENC = -37983.04368012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08910337
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02177233
eigenvalues EBANDS = -3100.95977144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.29778014 eV
energy without entropy = -466.27600782 energy(sigma->0) = -466.29052270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1275663E+02 (-0.1270603E+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 = 23807.55098749
-Hartree energ DENC = -37983.04368012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08910337
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02471454
eigenvalues EBANDS = -3113.71346074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.05441166 eV
energy without entropy = -479.02969712 energy(sigma->0) = -479.04617348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4610615E+00 (-0.4608404E+00)
number of electron 326.0000225 magnetization
augmentation part 12.2115363 magnetization
Broyden mixing:
rms(total) = 0.42776E+01 rms(broyden)= 0.42742E+01
rms(prec ) = 0.44628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -37983.04368012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08910337
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02481306
eigenvalues EBANDS = -3114.17442368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.51547312 eV
energy without entropy = -479.49066006 energy(sigma->0) = -479.50720210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3209393E+02 (-0.1437440E+02)
number of electron 326.0000198 magnetization
augmentation part 9.4314008 magnetization
Broyden mixing:
rms(total) = 0.27083E+01 rms(broyden)= 0.27064E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38389.35169972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38875138
PAW double counting = 19910.24210920 -19241.28750538
entropy T*S EENTRO = 0.00891562
eigenvalues EBANDS = -2695.85497609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.42154330 eV
energy without entropy = -447.43045892 energy(sigma->0) = -447.42451517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1181187E+01 (-0.6521231E+01)
number of electron 326.0000203 magnetization
augmentation part 9.1176750 magnetization
Broyden mixing:
rms(total) = 0.13683E+01 rms(broyden)= 0.13666E+01
rms(prec ) = 0.14375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
1.2032 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38442.49343118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37933081
PAW double counting = 26882.41044647 -26213.46562793
entropy T*S EENTRO = -0.01643397
eigenvalues EBANDS = -2647.84987591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.60273001 eV
energy without entropy = -448.58629604 energy(sigma->0) = -448.59725202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1967315E+01 (-0.8525941E+00)
number of electron 326.0000198 magnetization
augmentation part 9.0183644 magnetization
Broyden mixing:
rms(total) = 0.10028E+01 rms(broyden)= 0.10003E+01
rms(prec ) = 0.10828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
1.2828 1.2828 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38450.42908443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99320514
PAW double counting = 30857.18005004 -30187.85746848
entropy T*S EENTRO = 0.01894834
eigenvalues EBANDS = -2640.97392753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.63541522 eV
energy without entropy = -446.65436356 energy(sigma->0) = -446.64173134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6969589E-01 (-0.1887635E+01)
number of electron 326.0000207 magnetization
augmentation part 9.4191617 magnetization
Broyden mixing:
rms(total) = 0.55272E+00 rms(broyden)= 0.54850E+00
rms(prec ) = 0.63914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.2113 0.9627 0.9627 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38467.07126438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.30952412
PAW double counting = 32927.83628344 -32258.33621551
entropy T*S EENTRO = -0.01396533
eigenvalues EBANDS = -2625.86233514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70511111 eV
energy without entropy = -446.69114578 energy(sigma->0) = -446.70045600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.8487112E+00 (-0.8289659E-01)
number of electron 326.0000198 magnetization
augmentation part 9.1666050 magnetization
Broyden mixing:
rms(total) = 0.39270E+00 rms(broyden)= 0.38943E+00
rms(prec ) = 0.43605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.2714 1.0461 1.0461 0.7679 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.21286608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34084514
PAW double counting = 34999.33423067 -34330.06728036
entropy T*S EENTRO = -0.02880759
eigenvalues EBANDS = -2597.65538340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85639992 eV
energy without entropy = -445.82759233 energy(sigma->0) = -445.84679739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3441436E-01 (-0.2278168E+00)
number of electron 326.0000206 magnetization
augmentation part 9.3266734 magnetization
Broyden mixing:
rms(total) = 0.39777E+00 rms(broyden)= 0.39454E+00
rms(prec ) = 0.46208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.2866 1.3859 0.9557 0.9557 0.5058 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38501.93303761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71745460
PAW double counting = 35070.71092394 -34401.37214734
entropy T*S EENTRO = -0.01841199
eigenvalues EBANDS = -2593.42845758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89081428 eV
energy without entropy = -445.87240229 energy(sigma->0) = -445.88467695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.6997922E-01 (-0.1670558E+00)
number of electron 326.0000199 magnetization
augmentation part 9.1397958 magnetization
Broyden mixing:
rms(total) = 0.27822E+00 rms(broyden)= 0.27498E+00
rms(prec ) = 0.31109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.1483 2.1483 0.9087 0.9087 0.9414 0.5014 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38500.41988277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89685069
PAW double counting = 35052.58841131 -34383.22940123
entropy T*S EENTRO = -0.04738223
eigenvalues EBANDS = -2595.04229251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82083506 eV
energy without entropy = -445.77345283 energy(sigma->0) = -445.80504098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4176878E-01 (-0.1320629E+00)
number of electron 326.0000206 magnetization
augmentation part 9.3200838 magnetization
Broyden mixing:
rms(total) = 0.35602E+00 rms(broyden)= 0.35383E+00
rms(prec ) = 0.41125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
2.4080 2.4080 0.9250 0.9250 0.8501 0.7920 0.4420 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38499.51668841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75942406
PAW double counting = 34798.41839527 -34128.94118327
entropy T*S EENTRO = -0.03705932
eigenvalues EBANDS = -2595.97835386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86260384 eV
energy without entropy = -445.82554451 energy(sigma->0) = -445.85025073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8183522E-01 (-0.3763051E-01)
number of electron 326.0000202 magnetization
augmentation part 9.2210086 magnetization
Broyden mixing:
rms(total) = 0.31233E-01 rms(broyden)= 0.22327E-01
rms(prec ) = 0.26395E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.5687 2.5687 1.2028 0.8379 0.8379 0.8890 0.8890 0.4365 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38498.72102923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86442747
PAW double counting = 34732.20219924 -34062.71733343
entropy T*S EENTRO = -0.08012100
eigenvalues EBANDS = -2596.76177336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78076862 eV
energy without entropy = -445.70064762 energy(sigma->0) = -445.75406162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1552260E-01 (-0.3368313E-02)
number of electron 326.0000201 magnetization
augmentation part 9.2033180 magnetization
Broyden mixing:
rms(total) = 0.97383E-01 rms(broyden)= 0.96747E-01
rms(prec ) = 0.11090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.6683 2.5866 1.2055 0.9524 0.9524 0.7878 0.7878 0.8072 0.4441 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38498.09072867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89483703
PAW double counting = 34695.00682572 -34025.49584941
entropy T*S EENTRO = -0.07321550
eigenvalues EBANDS = -2597.47102208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79629122 eV
energy without entropy = -445.72307572 energy(sigma->0) = -445.77188605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4171627E-02 (-0.1688362E-02)
number of electron 326.0000201 magnetization
augmentation part 9.2265703 magnetization
Broyden mixing:
rms(total) = 0.12999E-01 rms(broyden)= 0.12110E-01
rms(prec ) = 0.15129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.9032 2.3619 1.4521 1.0016 1.0016 0.7704 0.7704 0.9314 0.7292 0.4405
0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38498.38539178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91747865
PAW double counting = 34671.46342071 -34001.95147360
entropy T*S EENTRO = -0.07996202
eigenvalues EBANDS = -2597.18905324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79211959 eV
energy without entropy = -445.71215756 energy(sigma->0) = -445.76546558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2421994E-02 (-0.2149341E-03)
number of electron 326.0000201 magnetization
augmentation part 9.2218656 magnetization
Broyden mixing:
rms(total) = 0.15093E-01 rms(broyden)= 0.15089E-01
rms(prec ) = 0.18212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.9853 2.2511 2.2511 0.9132 0.9132 0.8613 0.8613 0.8762 0.8762 0.2886
0.4423 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38498.50783437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94864340
PAW double counting = 34679.18629061 -34009.67851728
entropy T*S EENTRO = -0.07975481
eigenvalues EBANDS = -2597.09623083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79454158 eV
energy without entropy = -445.71478677 energy(sigma->0) = -445.76795665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2461866E-02 (-0.1115188E-03)
number of electron 326.0000202 magnetization
augmentation part 9.2293521 magnetization
Broyden mixing:
rms(total) = 0.17727E-01 rms(broyden)= 0.17553E-01
rms(prec ) = 0.20895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.9530 2.4444 2.4444 0.9983 0.9983 1.0117 1.0117 0.8012 0.8012 0.2886
0.4423 0.7366 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38498.32447728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95389610
PAW double counting = 34680.52189643 -34011.01784100
entropy T*S EENTRO = -0.08094293
eigenvalues EBANDS = -2597.28239646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79700345 eV
energy without entropy = -445.71606052 energy(sigma->0) = -445.77002247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2025159E-02 (-0.5821479E-04)
number of electron 326.0000202 magnetization
augmentation part 9.2314793 magnetization
Broyden mixing:
rms(total) = 0.19358E-01 rms(broyden)= 0.19348E-01
rms(prec ) = 0.22754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
3.4688 2.4369 2.4369 1.2452 1.2452 0.9916 0.9916 0.8180 0.8180 0.7502
0.7502 0.2886 0.4423 0.5732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.84746396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94103749
PAW double counting = 34669.17049287 -33999.66723559
entropy T*S EENTRO = -0.08100182
eigenvalues EBANDS = -2597.74771929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79902861 eV
energy without entropy = -445.71802679 energy(sigma->0) = -445.77202800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1776887E-02 (-0.1016632E-03)
number of electron 326.0000201 magnetization
augmentation part 9.2238550 magnetization
Broyden mixing:
rms(total) = 0.13630E-01 rms(broyden)= 0.13403E-01
rms(prec ) = 0.15304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.7421 2.4502 2.4502 1.6421 0.9923 0.9923 0.9839 0.9839 0.7950 0.7950
0.8079 0.8079 0.2886 0.4422 0.5754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.43057670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94169961
PAW double counting = 34666.64087725 -33997.13860463
entropy T*S EENTRO = -0.07972835
eigenvalues EBANDS = -2598.16733436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80080549 eV
energy without entropy = -445.72107714 energy(sigma->0) = -445.77422938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6794306E-03 (-0.2830780E-04)
number of electron 326.0000201 magnetization
augmentation part 9.2275626 magnetization
Broyden mixing:
rms(total) = 0.33902E-02 rms(broyden)= 0.33178E-02
rms(prec ) = 0.38633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.3337 2.8462 2.3692 1.8564 1.1623 1.1623 0.9903 0.9903 0.8331 0.8331
0.8411 0.8411 0.2886 0.4422 0.6728 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.35501418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94189943
PAW double counting = 34670.49001048 -34000.98642988
entropy T*S EENTRO = -0.08035213
eigenvalues EBANDS = -2598.24446033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80148493 eV
energy without entropy = -445.72113280 energy(sigma->0) = -445.77470088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7465471E-03 (-0.2637287E-04)
number of electron 326.0000201 magnetization
augmentation part 9.2247516 magnetization
Broyden mixing:
rms(total) = 0.57458E-02 rms(broyden)= 0.57239E-02
rms(prec ) = 0.66930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
5.6627 3.0696 2.3747 1.9251 1.3933 1.0540 1.0540 1.0175 1.0175 0.2886
0.8129 0.8129 0.4422 0.8302 0.8302 0.7216 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.25033006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94635437
PAW double counting = 34677.68922269 -34008.18519974
entropy T*S EENTRO = -0.08004305
eigenvalues EBANDS = -2598.35509738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80223147 eV
energy without entropy = -445.72218843 energy(sigma->0) = -445.77555046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3684011E-03 (-0.1864340E-04)
number of electron 326.0000202 magnetization
augmentation part 9.2291175 magnetization
Broyden mixing:
rms(total) = 0.11245E-01 rms(broyden)= 0.11177E-01
rms(prec ) = 0.12857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
6.2910 3.0975 2.3662 1.9838 1.5127 1.1173 1.1173 0.9777 0.9777 0.8277
0.8277 0.8782 0.8025 0.8025 0.2886 0.4421 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.17029235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94218495
PAW double counting = 34677.99256860 -34008.48840529
entropy T*S EENTRO = -0.08069216
eigenvalues EBANDS = -2598.43082531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80259987 eV
energy without entropy = -445.72190771 energy(sigma->0) = -445.77570249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4544271E-04 (-0.9906289E-05)
number of electron 326.0000201 magnetization
augmentation part 9.2257713 magnetization
Broyden mixing:
rms(total) = 0.16789E-02 rms(broyden)= 0.14975E-02
rms(prec ) = 0.17585E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
6.5364 3.1010 2.3262 2.3262 1.1561 1.1561 1.0595 1.0595 1.0827 1.0827
1.0504 0.2886 0.8213 0.8213 0.4421 0.7748 0.7748 0.6729 0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.10065605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94209220
PAW double counting = 34677.50728823 -34008.00367128
entropy T*S EENTRO = -0.08023693
eigenvalues EBANDS = -2598.50032317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80264532 eV
energy without entropy = -445.72240838 energy(sigma->0) = -445.77589967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7958147E-04 (-0.2808447E-05)
number of electron 326.0000201 magnetization
augmentation part 9.2268338 magnetization
Broyden mixing:
rms(total) = 0.13747E-02 rms(broyden)= 0.13727E-02
rms(prec ) = 0.15871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
6.7639 3.1714 2.3331 2.3331 1.1221 1.1221 1.3140 1.2226 1.2226 0.9958
0.9958 0.2886 0.8214 0.8214 0.4421 0.8064 0.8064 0.7268 0.6476 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.04362095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93878312
PAW double counting = 34676.00497095 -34006.50025402
entropy T*S EENTRO = -0.08033341
eigenvalues EBANDS = -2598.55513227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80272490 eV
energy without entropy = -445.72239149 energy(sigma->0) = -445.77594709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5715268E-04 (-0.8930371E-06)
number of electron 326.0000201 magnetization
augmentation part 9.2261483 magnetization
Broyden mixing:
rms(total) = 0.14747E-02 rms(broyden)= 0.14615E-02
rms(prec ) = 0.16834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
7.2514 2.9606 2.7884 2.4800 1.7973 1.1188 1.1188 1.1192 1.1192 1.0026
1.0026 0.2886 0.8169 0.8169 0.9842 0.9842 0.4421 0.7367 0.7367 0.6148
0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.04956958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94088203
PAW double counting = 34677.10369396 -34007.59907150
entropy T*S EENTRO = -0.08023193
eigenvalues EBANDS = -2598.55134674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80278205 eV
energy without entropy = -445.72255012 energy(sigma->0) = -445.77603807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4291498E-04 (-0.5945727E-06)
number of electron 326.0000201 magnetization
augmentation part 9.2262805 magnetization
Broyden mixing:
rms(total) = 0.32670E-03 rms(broyden)= 0.32083E-03
rms(prec ) = 0.36483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
7.4094 3.1712 2.8706 2.3042 1.4980 1.4980 1.1182 1.1182 1.0570 1.0570
0.2886 0.9892 0.9892 0.8188 0.8188 0.9652 0.9652 0.4421 0.7479 0.7479
0.6150 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.05210076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94187497
PAW double counting = 34676.76775509 -34007.26320594
entropy T*S EENTRO = -0.08028097
eigenvalues EBANDS = -2598.54972904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80282497 eV
energy without entropy = -445.72254400 energy(sigma->0) = -445.77606464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1726140E-04 (-0.1561215E-06)
number of electron 326.0000201 magnetization
augmentation part 9.2263213 magnetization
Broyden mixing:
rms(total) = 0.17074E-03 rms(broyden)= 0.16959E-03
rms(prec ) = 0.20159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
7.6518 3.3286 2.9567 2.4937 1.8005 1.8005 1.1463 1.1463 1.1014 1.1014
0.9815 0.9815 0.2886 0.8175 0.8175 0.9832 0.9832 0.9602 0.4421 0.7365
0.7365 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.03813516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94154127
PAW double counting = 34676.69601725 -34007.19157952
entropy T*S EENTRO = -0.08028700
eigenvalues EBANDS = -2598.56326076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80284223 eV
energy without entropy = -445.72255522 energy(sigma->0) = -445.77607989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1788123E-04 (-0.1418600E-06)
number of electron 326.0000201 magnetization
augmentation part 9.2264848 magnetization
Broyden mixing:
rms(total) = 0.48818E-03 rms(broyden)= 0.48541E-03
rms(prec ) = 0.56044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
7.7394 3.8301 3.0296 2.4412 2.1103 1.4866 1.2811 1.2811 1.1377 1.1377
1.0117 1.0117 0.2886 0.9251 0.9251 0.8195 0.8195 0.4421 0.8991 0.8991
0.7488 0.7488 0.6118 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.02292637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94119938
PAW double counting = 34676.22519415 -34006.72089873
entropy T*S EENTRO = -0.08031190
eigenvalues EBANDS = -2598.57797833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80286011 eV
energy without entropy = -445.72254821 energy(sigma->0) = -445.77608947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5117261E-05 (-0.4812196E-07)
number of electron 326.0000201 magnetization
augmentation part 9.2264848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.55098749
-Hartree energ DENC = -38497.01674134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94125230
PAW double counting = 34676.41491638 -34006.91052269
entropy T*S EENTRO = -0.08029756
eigenvalues EBANDS = -2598.58433400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80286522 eV
energy without entropy = -445.72256767 energy(sigma->0) = -445.77609937
--------------------------------------------------------------------------------------------------------
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 -89.9255 2 -89.9377 3 -89.9194 4 -89.9104 5 -90.1013
6 -90.1232 7 -89.7970 8 -90.2654 9 -89.7988 10 -90.2550
11 -89.8434 12 -89.8862 13 -89.9208 14 -89.9076 15 -89.9910
16 -90.1334 17 -90.0968 18 -89.9184 19 -90.2553 20 -89.9544
21 -90.2684 22 -89.9185 23 -89.9543 24 -89.9247 25 -89.9081
26 -90.0476 27 -90.1415 28 -89.7732 29 -90.2682 30 -89.8017
31 -90.2585 32 -89.8955 33 -89.9237 34 -89.8978 35 -89.9728
36 -90.0919 37 -90.2081 38 -89.9206 39 -90.2499 40 -89.9539
41 -90.2650 42 -90.0837 43 -76.1433 44 -76.8256 45 -77.0414
46 -77.0388 47 -76.7796 48 -76.3530 49 -77.0384 50 -77.0439
51 -76.4699 52 -76.8413 53 -77.0313 54 -77.0403 55 -76.8205
56 -76.5184 57 -77.0424 58 -77.0348 59 -39.9860 60 -40.3432
61 -40.3689 62 -39.9396 63 -39.7240 64 -40.3726 65 -40.3448
66 -40.0034 67 -39.9791 68 -40.3551 69 -40.3705 70 -39.9272
71 -40.3693 72 -40.3386 73 -37.3106 74 -68.0776 75 -80.3158
76 -79.4237 77 -80.3055 78 -79.6157 79 -77.7509 80 -79.2134
E-fermi : -0.9485 XC(G=0): -5.5354 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7460 2.00000
2 -24.2394 2.00000
3 -24.0302 2.00000
4 -23.3091 2.00000
5 -22.8936 2.00000
6 -21.8872 2.00000
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18 -20.7206 2.00000
19 -20.5609 2.00000
20 -20.5179 2.00000
21 -20.4601 2.00000
22 -20.1466 2.00000
23 -14.9221 2.00000
24 -12.4284 2.00000
25 -11.7350 2.00000
26 -11.4242 2.00000
27 -11.3560 2.00000
28 -10.9941 2.00000
29 -10.9373 2.00000
30 -10.8019 2.00000
31 -10.6270 2.00000
32 -10.4706 2.00000
33 -10.4681 2.00000
34 -10.3549 2.00000
35 -10.3452 2.00000
36 -10.2171 2.00000
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39 -10.1078 2.00000
40 -10.0746 2.00000
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70 -6.9028 2.00000
71 -6.8156 2.00000
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80 -5.9053 2.00000
81 -5.8701 2.00000
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85 -5.6404 2.00000
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96 -5.0062 2.00000
97 -4.9189 2.00000
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100 -4.7816 2.00000
101 -4.7723 2.00000
102 -4.7354 2.00000
103 -4.7066 2.00000
104 -4.6802 2.00000
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111 -4.4483 2.00000
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115 -4.1837 2.00000
116 -4.1748 2.00000
117 -4.1370 2.00000
118 -4.1152 2.00000
119 -4.0683 2.00000
120 -4.0468 2.00000
121 -3.9861 2.00000
122 -3.8559 2.00000
123 -3.8209 2.00000
124 -3.7879 2.00000
125 -3.7359 2.00000
126 -3.6628 2.00000
127 -3.6312 2.00000
128 -3.6048 2.00000
129 -3.5708 2.00000
130 -3.5561 2.00000
131 -3.5200 2.00000
132 -3.4736 2.00000
133 -3.3787 2.00000
134 -3.3113 2.00000
135 -3.2461 2.00000
136 -3.2148 2.00000
137 -2.9485 2.00000
138 -2.6802 2.00000
139 -2.6662 2.00000
140 -2.6077 2.00000
141 -2.5032 2.00000
142 -2.4079 2.00000
143 -2.4018 2.00000
144 -2.3857 2.00000
145 -2.3608 2.00000
146 -2.3042 2.00000
147 -2.3005 2.00000
148 -2.2839 2.00000
149 -2.2518 2.00000
150 -2.1584 2.00000
151 -2.0718 2.00000
152 -2.0327 2.00000
153 -2.0180 2.00000
154 -1.9606 2.00000
155 -1.9341 2.00000
156 -1.8990 2.00000
157 -1.8408 2.00000
158 -1.7426 2.00000
159 -1.6654 2.00000
160 -1.5087 2.00054
161 -1.1007 1.95868
162 -0.9959 1.38858
163 -0.9584 1.08376
164 -0.6628 -0.06135
165 0.2410 -0.00000
166 0.5658 -0.00000
167 0.5723 -0.00000
168 0.6329 -0.00000
169 0.6389 -0.00000
170 0.6403 -0.00000
171 0.8291 -0.00000
172 0.8545 -0.00000
173 0.9043 -0.00000
174 0.9123 -0.00000
175 0.9869 -0.00000
176 1.1177 -0.00000
177 1.1524 -0.00000
178 1.2971 -0.00000
179 1.5395 -0.00000
180 1.5491 -0.00000
181 1.6431 -0.00000
182 1.6588 -0.00000
183 1.9974 -0.00000
184 2.0088 -0.00000
185 2.0641 -0.00000
186 2.1496 -0.00000
187 2.2086 -0.00000
188 2.2366 -0.00000
189 2.3364 -0.00000
190 2.3679 -0.00000
191 2.3938 -0.00000
192 2.4148 -0.00000
193 2.4660 -0.00000
194 2.5125 -0.00000
195 2.5445 -0.00000
196 2.7373 -0.00000
197 2.7436 -0.00000
198 2.7791 -0.00000
199 2.9252 -0.00000
200 3.0292 -0.00000
201 3.0901 -0.00000
202 3.1126 -0.00000
203 3.1210 -0.00000
204 3.1497 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7452 2.00000
2 -24.2385 2.00000
3 -24.0300 2.00000
4 -23.3098 2.00000
5 -22.8918 2.00000
6 -21.8863 2.00000
7 -21.6205 2.00000
8 -21.6179 2.00000
9 -21.5865 2.00000
10 -21.5850 2.00000
11 -21.4994 2.00000
12 -21.4681 2.00000
13 -20.9284 2.00000
14 -20.9269 2.00000
15 -20.8896 2.00000
16 -20.8865 2.00000
17 -20.7210 2.00000
18 -20.6486 2.00000
19 -20.6445 2.00000
20 -20.5385 2.00000
21 -20.5108 2.00000
22 -20.1470 2.00000
23 -14.9212 2.00000
24 -11.8981 2.00000
25 -11.8946 2.00000
26 -11.2549 2.00000
27 -11.2458 2.00000
28 -11.0123 2.00000
29 -11.0082 2.00000
30 -10.8927 2.00000
31 -10.8861 2.00000
32 -10.7207 2.00000
33 -10.6896 2.00000
34 -10.5738 2.00000
35 -10.5506 2.00000
36 -10.3638 2.00000
37 -10.3585 2.00000
38 -10.3354 2.00000
39 -10.3164 2.00000
40 -9.7683 2.00000
41 -9.7441 2.00000
42 -9.6352 2.00000
43 -9.6199 2.00000
44 -9.5884 2.00000
45 -9.4642 2.00000
46 -9.4583 2.00000
47 -9.4349 2.00000
48 -9.3519 2.00000
49 -9.3011 2.00000
50 -8.7353 2.00000
51 -8.7054 2.00000
52 -8.5717 2.00000
53 -8.5293 2.00000
54 -8.5114 2.00000
55 -8.4283 2.00000
56 -8.2616 2.00000
57 -8.0985 2.00000
58 -7.7174 2.00000
59 -7.6395 2.00000
60 -7.6069 2.00000
61 -7.5916 2.00000
62 -7.5093 2.00000
63 -7.4023 2.00000
64 -7.2834 2.00000
65 -7.0460 2.00000
66 -6.9373 2.00000
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68 -6.7416 2.00000
69 -6.7220 2.00000
70 -6.6422 2.00000
71 -6.5082 2.00000
72 -6.4073 2.00000
73 -6.2979 2.00000
74 -6.2059 2.00000
75 -6.1098 2.00000
76 -6.0412 2.00000
77 -6.0105 2.00000
78 -5.9890 2.00000
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80 -5.8399 2.00000
81 -5.8042 2.00000
82 -5.7245 2.00000
83 -5.6471 2.00000
84 -5.5294 2.00000
85 -5.5250 2.00000
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87 -5.4372 2.00000
88 -5.4180 2.00000
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90 -5.3008 2.00000
91 -5.2764 2.00000
92 -5.2631 2.00000
93 -5.2062 2.00000
94 -5.1411 2.00000
95 -5.1029 2.00000
96 -5.0553 2.00000
97 -5.0340 2.00000
98 -4.9918 2.00000
99 -4.9792 2.00000
100 -4.9379 2.00000
101 -4.9029 2.00000
102 -4.8285 2.00000
103 -4.7645 2.00000
104 -4.7303 2.00000
105 -4.6479 2.00000
106 -4.6117 2.00000
107 -4.5844 2.00000
108 -4.5631 2.00000
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110 -4.4951 2.00000
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112 -4.4000 2.00000
113 -4.3645 2.00000
114 -4.3164 2.00000
115 -4.2695 2.00000
116 -4.2375 2.00000
117 -4.2100 2.00000
118 -4.1704 2.00000
119 -4.1121 2.00000
120 -4.0431 2.00000
121 -4.0268 2.00000
122 -3.9764 2.00000
123 -3.9430 2.00000
124 -3.9238 2.00000
125 -3.8565 2.00000
126 -3.8472 2.00000
127 -3.7631 2.00000
128 -3.7095 2.00000
129 -3.6841 2.00000
130 -3.6025 2.00000
131 -3.4609 2.00000
132 -3.4121 2.00000
133 -3.3847 2.00000
134 -3.3580 2.00000
135 -3.3098 2.00000
136 -3.2890 2.00000
137 -3.2524 2.00000
138 -3.1612 2.00000
139 -3.1256 2.00000
140 -3.1079 2.00000
141 -3.0607 2.00000
142 -2.9886 2.00000
143 -2.9395 2.00000
144 -2.9171 2.00000
145 -2.6246 2.00000
146 -2.5794 2.00000
147 -2.4009 2.00000
148 -2.3988 2.00000
149 -2.2844 2.00000
150 -2.2795 2.00000
151 -2.2131 2.00000
152 -2.2057 2.00000
153 -2.1070 2.00000
154 -2.0964 2.00000
155 -1.9889 2.00000
156 -1.9601 2.00000
157 -1.9380 2.00000
158 -1.9312 2.00000
159 -1.9056 2.00000
160 -1.8611 2.00000
161 -1.8020 2.00000
162 -1.7201 2.00000
163 -1.6833 2.00000
164 -0.9627 1.12000
165 0.3198 -0.00000
166 0.3327 -0.00000
167 0.7825 -0.00000
168 0.7840 -0.00000
169 1.4423 -0.00000
170 1.4949 -0.00000
171 1.5591 -0.00000
172 1.5729 -0.00000
173 1.5845 -0.00000
174 1.6035 -0.00000
175 1.7154 -0.00000
176 1.7337 -0.00000
177 1.9081 -0.00000
178 1.9333 -0.00000
179 2.1285 -0.00000
180 2.1590 -0.00000
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183 2.2944 -0.00000
184 2.3040 -0.00000
185 2.3081 -0.00000
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188 2.3658 -0.00000
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195 3.2422 -0.00000
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200 3.4388 -0.00000
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203 3.5663 -0.00000
204 3.6115 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.2389 2.00000
3 -24.0297 2.00000
4 -23.3088 2.00000
5 -22.8931 2.00000
6 -21.8867 2.00000
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138 -2.9629 2.00000
139 -2.8875 2.00000
140 -2.8110 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29957.54366-35757.29270 29607.23424 117.55310 9.28510 70.35521
Hartree 34358.97771-29380.61237 33518.59095 46.35036 35.68845 53.16177
E(xc) -1328.08854 -1329.73888 -1327.48223 0.31383 -0.20017 -0.08311
Local -68574.20275 60871.46232-67348.84191 -161.34131 -55.31249 -126.56140
n-local 889.93710 907.98447 908.39440 -0.59857 0.07860 3.63219
augment -22.51354 -20.65424 -23.99423 -0.52975 0.60885 0.58755
Kinetic 4566.47418 4544.40147 4504.56293 -3.20511 9.76213 -2.05319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3155344 -19.8932746 -16.9791978 -1.4574536 -0.0895339 -0.9609762
in kB -5.5726610 -15.1538451 -12.9340261 -1.1102258 -0.0682031 -0.7320306
external PRESSURE = -11.2201774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.261E+02 0.625E+03 -.505E+02 -.498E+02 -.646E+03 0.564E+02 0.237E+02 0.207E+02 -.596E+01 -.104E-04 0.845E-03 0.218E-03
0.398E+02 -.854E+02 0.310E+02 -.449E+02 0.863E+02 -.354E+02 0.507E+01 -.927E+00 0.439E+01 0.831E-05 -.287E-03 0.113E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.807E+00 -.468E+01 0.114E-05 0.164E-03 -.123E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.875E+00 0.470E+01 0.126E-05 0.416E-04 -.939E-05
0.416E+02 -.869E+02 -.273E+02 -.467E+02 0.881E+02 0.316E+02 0.511E+01 -.120E+01 -.430E+01 -.368E-04 -.282E-03 0.247E-04
0.291E+02 -.101E+03 0.240E+02 -.309E+02 0.105E+03 -.301E+02 0.209E+01 -.426E+01 0.607E+01 -.963E-04 -.398E-03 0.135E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.529E+01 0.880E+00 -.470E+01 0.184E-05 0.444E-04 0.159E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.898E+00 0.463E+01 -.503E-05 0.161E-03 0.184E-04
-.226E+02 -.129E+03 0.309E+02 0.267E+02 0.135E+03 -.319E+02 -.417E+01 -.656E+01 0.106E+01 -.330E-04 -.377E-03 -.222E-04
0.381E+02 -.837E+02 0.293E+02 -.433E+02 0.847E+02 -.336E+02 0.519E+01 -.988E+00 0.428E+01 -.168E-04 -.290E-03 -.782E-05
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.354E+02 -.529E+01 0.895E+00 -.466E+01 -.770E-06 0.157E-03 -.146E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.874E+00 0.470E+01 0.746E-06 0.411E-04 -.139E-04
0.331E+02 -.864E+02 -.310E+02 -.380E+02 0.875E+02 0.353E+02 0.492E+01 -.107E+01 -.432E+01 -.100E-04 -.291E-03 0.150E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.102E-04 0.392E-04 0.213E-04
-.412E+02 0.110E+03 0.304E+02 0.464E+02 -.111E+03 -.351E+02 -.526E+01 0.854E+00 0.465E+01 -.393E-05 0.161E-03 0.120E-04
0.919E+01 -.553E+02 -.966E+01 -.946E+01 0.499E+02 0.974E+01 0.298E+00 0.627E+01 -.131E+00 -.402E-04 0.532E-03 0.362E-04
0.515E+02 -.584E+03 -.853E+02 -.584E+02 0.597E+03 0.863E+02 0.677E+01 -.127E+02 -.107E+01 -.211E-03 -.503E-03 -.249E-03
-.220E+03 -.812E+03 -.510E+02 0.264E+03 0.827E+03 0.404E+02 -.436E+02 -.156E+02 0.106E+02 0.202E-02 -.119E-02 0.474E-03
0.118E+03 -.840E+03 0.345E+03 -.134E+03 0.855E+03 -.384E+03 0.158E+02 -.146E+02 0.387E+02 -.870E-03 -.141E-02 -.102E-02
0.330E+02 -.801E+03 -.322E+03 -.415E+02 0.814E+03 0.366E+03 0.854E+01 -.136E+02 -.446E+02 0.572E-03 -.153E-02 0.169E-02
0.203E+03 -.731E+03 -.248E+02 -.228E+03 0.738E+03 0.330E+02 0.254E+02 -.675E+01 -.812E+01 -.200E-02 -.190E-02 -.680E-03
0.113E+02 -.805E+03 -.244E+02 -.948E+01 0.849E+03 0.236E+02 -.192E+01 -.453E+02 0.944E+00 -.702E-04 0.194E-02 0.125E-03
-.244E+03 -.756E+03 0.235E+03 0.276E+03 0.764E+03 -.247E+03 -.322E+02 -.846E+01 0.121E+02 0.924E-03 -.198E-02 -.233E-02
-----------------------------------------------------------------------------------------------
-.586E+02 0.667E+02 0.337E+02 0.000E+00 -.227E-12 -.227E-12 0.586E+02 -.667E+02 -.336E+02 0.108E-03 -.243E-01 -.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50949 7.79246 0.68254 0.001394 0.007214 0.000585
6.51172 9.75631 4.81893 0.003610 -0.005200 0.008533
0.76256 7.78713 2.09203 -0.007998 0.007441 0.003337
0.76491 9.71285 3.45308 -0.015034 -0.007167 -0.010614
6.59226 13.71966 4.75779 -0.015254 -0.052179 -0.067897
0.81544 13.63601 3.31853 0.034914 -0.024235 0.002505
6.52563 11.61586 0.70956 -0.012182 0.010348 -0.022306
6.47972 5.81718 4.79261 -0.000019 0.002657 -0.001271
0.77289 11.61865 2.10563 0.005730 0.000791 -0.014688
0.73169 5.79882 3.40135 -0.002487 0.012881 -0.004862
2.71190 16.77104 5.59919 0.076804 -0.082752 -0.001945
6.51129 7.79975 6.12336 -0.002825 0.001059 -0.008219
6.51745 9.72939 10.16951 -0.006346 -0.007313 0.004811
0.76565 7.83168 7.52117 -0.006600 -0.005878 -0.000357
0.76932 9.82134 8.79874 0.008516 -0.015263 0.014895
6.51902 13.61528 10.30531 0.013629 0.015586 -0.021230
0.78710 13.75404 8.92481 -0.007169 -0.165908 0.016344
6.51999 11.75378 6.08805 -0.001866 -0.006296 0.012770
6.48052 5.79929 10.21580 0.000163 0.014229 0.004300
0.76936 11.82279 7.50143 -0.001209 0.000247 0.011568
0.73487 5.83023 8.82976 -0.002369 0.001512 0.006258
2.67622 7.78817 0.68132 0.007284 0.010591 0.003045
2.67938 9.77904 4.81950 0.007311 0.006885 0.001406
4.59114 7.79647 2.09221 0.011497 0.003435 -0.007587
4.59595 9.72319 3.45370 0.023396 -0.014882 -0.015335
2.74244 13.73932 4.71891 0.005825 -0.218008 -0.123638
4.67551 13.66178 3.33490 -0.032000 -0.013799 0.047934
2.69893 11.60367 0.73745 0.021925 -0.012277 -0.008732
2.64714 5.82327 4.79080 0.001632 -0.005250 -0.004971
4.62505 11.63425 2.11185 0.004580 0.035366 0.037617
4.56340 5.80638 3.40173 0.006063 0.012570 -0.004454
2.67589 7.81252 6.11470 0.005697 -0.012592 0.005441
2.68119 9.72886 10.17846 0.014844 0.001698 0.000910
4.59012 7.81196 7.51600 0.012609 0.004389 0.010892
4.59642 9.78959 8.80455 0.005892 -0.002969 0.008297
2.69534 13.58892 10.33718 0.005248 -0.001022 0.005752
4.58783 13.70008 8.90574 0.007889 -0.022057 0.010860
2.68436 11.78319 6.08726 0.012097 0.007212 -0.014051
2.64958 5.79691 10.21681 0.003924 0.002433 0.001207
4.59928 11.77442 7.49810 0.009456 0.025340 0.021783
4.56377 5.81651 8.82786 0.005791 0.004697 0.002583
4.50240 16.76438 8.10372 -0.048439 -0.063498 0.033945
2.77754 15.07482 5.61063 0.000786 0.114216 0.072180
0.85489 14.93490 2.26541 -0.018301 0.007984 -0.009002
2.56412 4.52228 5.86083 0.002654 -0.002585 0.016505
0.64680 4.48963 2.34102 0.010478 0.000957 -0.006409
2.79173 14.91137 0.51787 -0.007495 0.012977 0.036425
0.98069 15.27178 8.41206 -0.062290 0.192888 -0.140872
2.56289 4.49259 0.44518 0.006570 -0.008164 0.006431
0.64862 4.54641 7.73930 0.005782 0.002206 -0.010360
6.67076 14.97426 5.80635 0.101938 0.152549 0.046727
4.72419 14.96183 2.28397 -0.008245 0.024530 -0.017410
6.39415 4.51549 5.86217 0.008398 -0.002233 0.008589
4.48024 4.49843 2.33934 0.007301 0.004211 -0.005739
6.59657 14.93885 0.48801 -0.007208 0.019425 0.020231
4.54872 15.10557 8.08898 0.006672 0.077214 -0.055501
6.39563 4.49296 0.44245 0.011943 0.003762 0.002875
4.48032 4.52766 7.74328 0.010308 0.002025 -0.008569
0.08419 15.03488 1.61721 -0.000924 0.013065 -0.011274
7.15411 4.43349 6.51515 -0.004869 -0.002030 -0.006144
1.40497 4.39872 1.68845 -0.005131 0.000591 0.008354
2.01622 15.05104 1.15271 0.001181 0.007935 0.007331
0.69840 15.79217 7.61806 0.219953 -0.027442 -0.010734
7.15389 4.40136 1.09476 -0.007272 -0.001224 -0.009038
1.41115 4.45094 7.09087 -0.004177 0.007993 0.005309
7.20815 15.78853 5.64234 -0.075156 -0.072718 0.058249
3.93992 15.06961 1.65360 0.012403 -0.002903 -0.016004
3.32497 4.42810 6.51044 -0.002725 0.010712 -0.003301
5.23874 4.40758 1.68707 -0.007705 -0.001628 0.008703
5.83172 15.06245 1.14405 0.029212 -0.001931 -0.006686
3.32190 4.40393 1.09710 -0.007196 -0.003599 -0.006995
5.24143 4.43866 7.09210 -0.005193 -0.002621 0.007606
3.29753 19.09435 7.16689 0.031808 0.885727 -0.053732
3.33434 17.42921 7.08480 -0.153912 0.268966 -0.042398
5.98738 17.23601 7.76168 0.024004 0.025094 0.001017
2.11166 17.26540 4.17503 -0.036128 0.112521 -0.004075
4.23086 17.17167 9.62385 -0.015256 0.020677 0.073104
1.07629 16.76376 6.21470 0.020188 -0.043446 0.092666
3.33974 20.09526 7.14939 -0.060815 -0.943022 0.059025
4.30059 17.06413 5.03570 -0.177503 -0.302714 -0.052504
-----------------------------------------------------------------------------------
total drift: 0.036466 0.017996 0.094256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8028652249 eV
energy without entropy= -445.7225676665 energy(sigma->0) = -445.77609937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.929 0.061 1.713
3 0.725 0.924 0.057 1.706
4 0.723 0.934 0.063 1.720
5 0.707 0.919 0.171 1.796
6 0.714 0.915 0.154 1.783
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.887 0.457 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.781
17 0.707 0.915 0.184 1.806
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.934 0.063 1.719
26 0.705 0.923 0.189 1.817
27 0.716 0.908 0.153 1.776
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.911 0.177 1.794
38 0.727 0.917 0.055 1.698
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.630 0.953 0.483 2.066
43 1.241 2.963 0.006 4.209
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.189
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.957 0.009 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.938 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.126 0.006 0.000 0.132
74 1.013 2.060 0.006 3.080
75 1.474 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.750 0.006 5.230
78 1.470 3.743 0.003 5.216
79 1.472 3.731 0.006 5.209
80 1.478 3.715 0.004 5.197
--------------------------------------------------
tot 61.80 110.34 5.05 177.18
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 794.807
User time (sec): 792.963
System time (sec): 1.844
Elapsed time (sec): 794.869
Maximum memory used (kb): 1587992.
Average memory used (kb): N/A
Minor page faults: 174673
Major page faults: 0
Voluntary context switches: 8554