iterations/neb0_image05_iter21_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 12:47:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.328 0.657 0.523- 76 1.60 43 1.62 78 1.64 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.099 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.43
18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.43
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.196- 25 2.33 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.350 0.537 0.950- 47 1.69 37 2.34 28 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.67 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.606 0.660 0.741- 75 1.60 77 1.61 56 1.62 74 1.76
43 0.355 0.594 0.520- 11 1.62 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.128 0.601 0.763- 63 0.96 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.856 0.594 0.529- 66 0.97 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.050 0.624 0.722- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.946 0.621 0.524- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.748 0.650- 79 1.07
74 0.474 0.686 0.624- 80 1.69 11 1.72 42 1.76
75 0.805 0.677 0.720- 42 1.60
76 0.342 0.678 0.384- 11 1.60
77 0.549 0.681 0.875- 42 1.61
78 0.126 0.668 0.566- 11 1.64
79 0.425 0.789 0.672- 73 1.07
80 0.577 0.724 0.517- 74 1.69
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)
0.848640930 0.307326450 0.063061440
0.849194830 0.385179720 0.444551850
0.098567570 0.307146500 0.192668580
0.098686680 0.383299230 0.317682750
0.857101580 0.541606990 0.436544830
0.102923360 0.537341690 0.306922220
0.847606250 0.458638600 0.066201130
0.845078920 0.229488000 0.441986370
0.099260310 0.458419120 0.192100300
0.094936360 0.228730550 0.314080660
0.328424680 0.657409740 0.522630980
0.848994340 0.307818320 0.564768070
0.849227590 0.383971760 0.939159110
0.098764290 0.308482470 0.693967680
0.099739180 0.386660490 0.812568220
0.848580120 0.537053580 0.949033720
0.098933620 0.541883180 0.824553370
0.850498730 0.464015790 0.561861350
0.845124130 0.228701540 0.942490900
0.099392800 0.464617600 0.690994920
0.095205920 0.229689030 0.815041950
0.348645460 0.307319380 0.063139430
0.349340160 0.384785490 0.443823750
0.598706400 0.307445010 0.192665530
0.599692080 0.383571190 0.317936500
0.353107370 0.539361700 0.432840310
0.606643690 0.539060240 0.309683730
0.351799160 0.458574900 0.067515570
0.345005600 0.229232970 0.441793720
0.600780340 0.459497080 0.195863610
0.595090020 0.228960290 0.314128180
0.348425520 0.307554170 0.564722270
0.349959220 0.384043140 0.939618060
0.598712770 0.308062310 0.693250100
0.599525640 0.386054070 0.812196050
0.350159370 0.536762490 0.950497040
0.597828020 0.539919370 0.824349510
0.350375780 0.463216110 0.563056000
0.345106910 0.228699700 0.942623710
0.600694730 0.464498220 0.691475390
0.595052250 0.229449100 0.814988000
0.605863750 0.659869910 0.741262710
0.354780290 0.593958270 0.519639580
0.112001420 0.589729710 0.211107630
0.334045700 0.177896310 0.540961630
0.083761150 0.177031560 0.215924430
0.362683410 0.589006870 0.046383500
0.128121580 0.600588970 0.762576300
0.333900980 0.177123450 0.041118490
0.084103320 0.178905310 0.714348180
0.855515530 0.593899220 0.529125610
0.614057250 0.590451770 0.211131680
0.833879030 0.178218800 0.541326580
0.584111490 0.177294310 0.215860410
0.862328200 0.589643140 0.044069690
0.591361940 0.595861530 0.742499550
0.834015850 0.177150040 0.041039450
0.583927980 0.178566170 0.714582180
0.012549630 0.593590350 0.150729150
0.933178110 0.174936360 0.601479270
0.182867050 0.173527010 0.155836860
0.262580340 0.593569090 0.105891370
0.049674070 0.624482920 0.722105730
0.933053250 0.173654270 0.101204060
0.183619160 0.175327790 0.654480400
0.945614900 0.620977340 0.524387260
0.513885890 0.594013210 0.150904850
0.433188600 0.174550010 0.601182300
0.683122900 0.173748780 0.155698400
0.763128010 0.593662500 0.104479080
0.433009690 0.173665700 0.101212190
0.683364250 0.175163210 0.654570010
0.437798680 0.747957380 0.650342710
0.473628820 0.685682840 0.623588410
0.804806920 0.677382950 0.720022050
0.341936000 0.677869760 0.383669910
0.548924210 0.680957730 0.875119450
0.125848160 0.668312590 0.565804160
0.425463190 0.789150430 0.672378580
0.576809270 0.723509460 0.517170660
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)
0.84864093 0.30732645 0.06306144
0.84919483 0.38517972 0.44455185
0.09856757 0.30714650 0.19266858
0.09868668 0.38329923 0.31768275
0.85710158 0.54160699 0.43654483
0.10292336 0.53734169 0.30692222
0.84760625 0.45863860 0.06620113
0.84507892 0.22948800 0.44198637
0.09926031 0.45841912 0.19210030
0.09493636 0.22873055 0.31408066
0.32842468 0.65740974 0.52263098
0.84899434 0.30781832 0.56476807
0.84922759 0.38397176 0.93915911
0.09876429 0.30848247 0.69396768
0.09973918 0.38666049 0.81256822
0.84858012 0.53705358 0.94903372
0.09893362 0.54188318 0.82455337
0.85049873 0.46401579 0.56186135
0.84512413 0.22870154 0.94249090
0.09939280 0.46461760 0.69099492
0.09520592 0.22968903 0.81504195
0.34864546 0.30731938 0.06313943
0.34934016 0.38478549 0.44382375
0.59870640 0.30744501 0.19266553
0.59969208 0.38357119 0.31793650
0.35310737 0.53936170 0.43284031
0.60664369 0.53906024 0.30968373
0.35179916 0.45857490 0.06751557
0.34500560 0.22923297 0.44179372
0.60078034 0.45949708 0.19586361
0.59509002 0.22896029 0.31412818
0.34842552 0.30755417 0.56472227
0.34995922 0.38404314 0.93961806
0.59871277 0.30806231 0.69325010
0.59952564 0.38605407 0.81219605
0.35015937 0.53676249 0.95049704
0.59782802 0.53991937 0.82434951
0.35037578 0.46321611 0.56305600
0.34510691 0.22869970 0.94262371
0.60069473 0.46449822 0.69147539
0.59505225 0.22944910 0.81498800
0.60586375 0.65986991 0.74126271
0.35478029 0.59395827 0.51963958
0.11200142 0.58972971 0.21110763
0.33404570 0.17789631 0.54096163
0.08376115 0.17703156 0.21592443
0.36268341 0.58900687 0.04638350
0.12812158 0.60058897 0.76257630
0.33390098 0.17712345 0.04111849
0.08410332 0.17890531 0.71434818
0.85551553 0.59389922 0.52912561
0.61405725 0.59045177 0.21113168
0.83387903 0.17821880 0.54132658
0.58411149 0.17729431 0.21586041
0.86232820 0.58964314 0.04406969
0.59136194 0.59586153 0.74249955
0.83401585 0.17715004 0.04103945
0.58392798 0.17856617 0.71458218
0.01254963 0.59359035 0.15072915
0.93317811 0.17493636 0.60147927
0.18286705 0.17352701 0.15583686
0.26258034 0.59356909 0.10589137
0.04967407 0.62448292 0.72210573
0.93305325 0.17365427 0.10120406
0.18361916 0.17532779 0.65448040
0.94561490 0.62097734 0.52438726
0.51388589 0.59401321 0.15090485
0.43318860 0.17455001 0.60118230
0.68312290 0.17374878 0.15569840
0.76312801 0.59366250 0.10447908
0.43300969 0.17366570 0.10121219
0.68336425 0.17516321 0.65457001
0.43779868 0.74795738 0.65034271
0.47362882 0.68568284 0.62358841
0.80480692 0.67738295 0.72002205
0.34193600 0.67786976 0.38366991
0.54892421 0.68095773 0.87511945
0.12584816 0.66831259 0.56580416
0.42546319 0.78915043 0.67237858
0.57680927 0.72350946 0.51717066
position of ions in cartesian coordinates (Angst):
6.50322031 7.78341114 0.68341322
6.50746490 9.75513862 4.81772398
0.75533315 7.77885369 2.08799950
0.75624590 9.70751296 3.44281056
6.56805512 13.71684695 4.73094982
0.78871200 13.60882311 3.32619590
6.49529145 11.61557291 0.71743886
6.47592427 5.81205899 4.78992121
0.76064168 11.61001432 2.08184090
0.72750682 5.79287566 3.40377377
2.51675117 16.64969056 5.66388781
6.50592853 7.79586834 6.12053841
6.50771594 9.72454559 10.17791146
0.75684063 7.81268873 7.52070818
0.76431131 9.79264090 8.80601307
6.50275432 13.60152638 10.28492517
0.75813822 13.72384179 8.93589925
6.51745682 11.75175670 6.08903753
6.47627072 5.79214094 10.21401893
0.76165697 11.76699826 7.48849161
0.72957249 5.81715031 8.83282152
2.67170502 7.78323208 0.68425842
2.67702858 9.74515428 4.80983337
4.58794701 7.78641381 2.08796644
4.59550038 9.71440067 3.44556051
2.70589709 13.65998229 4.69080298
4.64877126 13.65234745 3.35612310
2.69587214 11.61395963 0.73168379
2.64381241 5.80560004 4.78783341
4.60383982 11.63731495 2.12262487
4.56023433 5.79869410 3.40428876
2.67001960 7.78917842 6.12004207
2.68177250 9.72635337 10.18288522
4.58799583 7.80204768 7.51293158
4.59422493 9.77728259 8.80197976
2.68330627 13.59415417 10.30078355
4.58121590 13.67410595 8.93368997
2.68496464 11.73150385 6.10198427
2.64458876 5.79209434 10.21545823
4.60318379 11.76397482 7.49369859
4.55994490 5.81107380 8.83223685
4.64279450 16.71199731 8.03325672
2.71871684 15.04270594 5.63146923
0.85827808 14.93561258 2.28782827
2.55982560 4.50543753 5.86254183
0.64187007 4.48353669 2.34002919
2.77927924 14.91730579 0.50267005
0.98180848 15.21063637 8.26423763
2.55871660 4.48586392 0.44561177
0.64449215 4.53099166 7.74157696
6.55590106 15.04121043 5.73427181
4.70558211 14.95389962 2.28808891
6.39009839 4.51360497 5.86649689
4.47610476 4.49019115 2.33933539
6.60810723 14.93342009 0.47759469
4.53166568 15.09090828 8.04666067
6.39114686 4.48653734 0.44475519
4.47469850 4.52240253 7.74411288
0.09616907 15.03338792 1.63349099
7.15103717 4.43047324 6.51838723
1.40132849 4.39477976 1.68884457
2.01217940 15.03284949 1.14757231
0.38065737 15.81577933 7.82564754
7.15008036 4.39800277 1.09677471
1.40709198 4.44038668 7.09277426
7.24634154 15.72699631 5.68292108
3.93795896 15.04409736 1.63539509
3.31956756 4.42068846 6.51516889
5.23483909 4.40039635 1.68734404
5.84792625 15.03521521 1.13226695
3.31819656 4.39829225 1.09686282
5.23668858 4.43621849 7.09374539
3.35489506 18.94291820 7.04793304
3.62946501 17.36574074 6.75798973
6.16731591 17.15553607 7.80306616
2.62028976 17.16786512 4.15793057
4.20646111 17.24607166 9.48389701
0.96438703 16.92581832 6.13176679
3.26036697 19.98618162 7.28674149
4.42014712 18.32374529 5.60471291
--------------------------------------------------------------------------------------------------------
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 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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 2371
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089430E+04 (-0.1160708E+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 = 23045.37846370
-Hartree energ DENC = -37230.89961168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79053053
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00122119
eigenvalues EBANDS = -534.92830927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.42964736 eV
energy without entropy = 2089.42842617 energy(sigma->0) = 2089.42924029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229923E+04 (-0.2138574E+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 = 23045.37846370
-Hartree energ DENC = -37230.89961168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79053053
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00337641
eigenvalues EBANDS = -2764.85328500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.49317315 eV
energy without entropy = -140.49654956 energy(sigma->0) = -140.49429862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3208651E+03 (-0.3172754E+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 = 23045.37846370
-Hartree energ DENC = -37230.89961168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79053053
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03258849
eigenvalues EBANDS = -3085.68246686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.35831992 eV
energy without entropy = -461.32573143 energy(sigma->0) = -461.34745709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1330729E+02 (-0.1313198E+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 = 23045.37846370
-Hartree energ DENC = -37230.89961168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79053053
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02642481
eigenvalues EBANDS = -3098.99592425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.66561363 eV
energy without entropy = -474.63918882 energy(sigma->0) = -474.65680536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4859802E+00 (-0.4853561E+00)
number of electron 325.9999741 magnetization
augmentation part 12.2241618 magnetization
Broyden mixing:
rms(total) = 0.42823E+01 rms(broyden)= 0.42790E+01
rms(prec ) = 0.44823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37230.89961168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79053053
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02161477
eigenvalues EBANDS = -3099.48671448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.15159381 eV
energy without entropy = -475.12997904 energy(sigma->0) = -475.14438889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2488295E+02 (-0.2119596E+02)
number of electron 325.9999770 magnetization
augmentation part 8.6811035 magnetization
Broyden mixing:
rms(total) = 0.33084E+01 rms(broyden)= 0.33063E+01
rms(prec ) = 0.35422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37634.56567018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35490346
PAW double counting = 19863.03705729 -19194.20638847
entropy T*S EENTRO = -0.00578971
eigenvalues EBANDS = -2691.14309701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.26864672 eV
energy without entropy = -450.26285701 energy(sigma->0) = -450.26671681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1446333E+01 (-0.1053885E+02)
number of electron 325.9999770 magnetization
augmentation part 9.4056895 magnetization
Broyden mixing:
rms(total) = 0.18889E+01 rms(broyden)= 0.18867E+01
rms(prec ) = 0.20250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
1.1969 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37652.21671046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01299920
PAW double counting = 24678.54785423 -24008.61967376
entropy T*S EENTRO = -0.00630462
eigenvalues EBANDS = -2673.80081645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.82231396 eV
energy without entropy = -448.81600933 energy(sigma->0) = -448.82021242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3002525E+01 (-0.1219066E+01)
number of electron 325.9999776 magnetization
augmentation part 9.1190826 magnetization
Broyden mixing:
rms(total) = 0.10630E+01 rms(broyden)= 0.10598E+01
rms(prec ) = 0.11025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
1.3566 0.9988 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37697.77836645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24127706
PAW double counting = 29754.53513462 -29085.07846166
entropy T*S EENTRO = 0.00331200
eigenvalues EBANDS = -2629.00302205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81978857 eV
energy without entropy = -445.82310057 energy(sigma->0) = -445.82089257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6809289E+00 (-0.8883984E+00)
number of electron 325.9999774 magnetization
augmentation part 8.9691316 magnetization
Broyden mixing:
rms(total) = 0.74901E+00 rms(broyden)= 0.74739E+00
rms(prec ) = 0.77551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
1.5757 0.4978 0.8360 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37715.45215962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.63239431
PAW double counting = 32589.62445672 -31920.54499348
entropy T*S EENTRO = 0.00786344
eigenvalues EBANDS = -2612.66675891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13885964 eV
energy without entropy = -445.14672308 energy(sigma->0) = -445.14148079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3814537E+00 (-0.1609706E+00)
number of electron 325.9999774 magnetization
augmentation part 9.1559866 magnetization
Broyden mixing:
rms(total) = 0.32608E+00 rms(broyden)= 0.32572E+00
rms(prec ) = 0.34250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.0606 1.0967 1.0967 0.4836 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37726.22321963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78697589
PAW double counting = 33755.17668599 -33085.66216650
entropy T*S EENTRO = -0.00645177
eigenvalues EBANDS = -2603.08956781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75740592 eV
energy without entropy = -444.75095416 energy(sigma->0) = -444.75525534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5936646E-01 (-0.1402215E+00)
number of electron 325.9999773 magnetization
augmentation part 9.2384701 magnetization
Broyden mixing:
rms(total) = 0.24671E+00 rms(broyden)= 0.24520E+00
rms(prec ) = 0.26695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.2416 1.1412 1.0305 1.0305 0.4718 0.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.07935388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46219141
PAW double counting = 34673.35921735 -34003.73316206
entropy T*S EENTRO = -0.02012627
eigenvalues EBANDS = -2587.06587682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81677238 eV
energy without entropy = -444.79664611 energy(sigma->0) = -444.81006363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.5033878E-01 (-0.5149974E-01)
number of electron 325.9999774 magnetization
augmentation part 9.1167682 magnetization
Broyden mixing:
rms(total) = 0.14921E+00 rms(broyden)= 0.14787E+00
rms(prec ) = 0.16170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.3249 1.8154 0.8813 0.8813 0.4673 0.7292 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37745.40058721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95281861
PAW double counting = 34871.16727881 -34201.59441125
entropy T*S EENTRO = -0.00935269
eigenvalues EBANDS = -2586.14251777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76643361 eV
energy without entropy = -444.75708091 energy(sigma->0) = -444.76331604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5833151E-02 (-0.7914829E-02)
number of electron 325.9999773 magnetization
augmentation part 9.1616663 magnetization
Broyden mixing:
rms(total) = 0.54612E-01 rms(broyden)= 0.53948E-01
rms(prec ) = 0.61583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
2.2927 2.2927 0.9756 0.9756 0.6676 0.6676 0.4650 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37747.89115204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10768022
PAW double counting = 34801.57935998 -34131.92209456
entropy T*S EENTRO = -0.02808445
eigenvalues EBANDS = -2583.86664750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76060046 eV
energy without entropy = -444.73251600 energy(sigma->0) = -444.75123897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7996607E-02 (-0.1981248E-02)
number of electron 325.9999774 magnetization
augmentation part 9.1282813 magnetization
Broyden mixing:
rms(total) = 0.90349E-01 rms(broyden)= 0.90008E-01
rms(prec ) = 0.99279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
2.4627 2.4627 0.9978 0.9978 0.9011 0.7687 0.7687 0.4585 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37747.61527832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17361902
PAW double counting = 34707.31159185 -34037.63418385
entropy T*S EENTRO = -0.01823002
eigenvalues EBANDS = -2584.24645365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76859706 eV
energy without entropy = -444.75036705 energy(sigma->0) = -444.76252039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2785442E-02 (-0.2368346E-02)
number of electron 325.9999773 magnetization
augmentation part 9.1729828 magnetization
Broyden mixing:
rms(total) = 0.49959E-01 rms(broyden)= 0.49248E-01
rms(prec ) = 0.56429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
2.5575 2.5575 1.1691 0.9277 0.9277 0.9388 0.9388 0.7259 0.5050 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37748.02489496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18749086
PAW double counting = 34596.12529591 -33926.40463031
entropy T*S EENTRO = -0.02797295
eigenvalues EBANDS = -2583.88143808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76581162 eV
energy without entropy = -444.73783868 energy(sigma->0) = -444.75648731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3238987E-03 (-0.6851797E-03)
number of electron 325.9999773 magnetization
augmentation part 9.1580089 magnetization
Broyden mixing:
rms(total) = 0.85926E-02 rms(broyden)= 0.81783E-02
rms(prec ) = 0.11060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.7762 2.3012 1.8455 0.9030 0.9030 1.0011 1.0011 0.7900 0.7900 0.4995
0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37747.65377366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23541216
PAW double counting = 34579.61082383 -33909.89832695
entropy T*S EENTRO = -0.02723678
eigenvalues EBANDS = -2584.29337203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76613552 eV
energy without entropy = -444.73889874 energy(sigma->0) = -444.75705659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2231997E-02 (-0.1432442E-03)
number of electron 325.9999773 magnetization
augmentation part 9.1601890 magnetization
Broyden mixing:
rms(total) = 0.54336E-02 rms(broyden)= 0.54293E-02
rms(prec ) = 0.80254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.9651 2.4044 1.8982 0.9242 0.9242 1.0175 1.0175 0.8147 0.8147 0.7223
0.4989 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37747.35519239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25058618
PAW double counting = 34577.45348267 -33907.74687984
entropy T*S EENTRO = -0.02780703
eigenvalues EBANDS = -2584.60289501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76836752 eV
energy without entropy = -444.74056049 energy(sigma->0) = -444.75909851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1546881E-02 (-0.3615184E-04)
number of electron 325.9999773 magnetization
augmentation part 9.1597075 magnetization
Broyden mixing:
rms(total) = 0.36014E-02 rms(broyden)= 0.35882E-02
rms(prec ) = 0.54027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
3.0382 2.1659 2.1659 1.1921 1.1921 0.9196 0.9196 0.9382 0.9382 0.8254
0.7626 0.4986 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37746.90644377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25327380
PAW double counting = 34567.65929957 -33897.95239702
entropy T*S EENTRO = -0.02762034
eigenvalues EBANDS = -2585.05636453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76991440 eV
energy without entropy = -444.74229406 energy(sigma->0) = -444.76070762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1741234E-02 (-0.2917413E-04)
number of electron 325.9999773 magnetization
augmentation part 9.1601218 magnetization
Broyden mixing:
rms(total) = 0.28150E-02 rms(broyden)= 0.28128E-02
rms(prec ) = 0.39946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
3.5821 2.4084 2.4084 1.3688 0.9317 0.9317 0.9410 0.9410 1.0200 1.0200
0.8858 0.7526 0.4987 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37746.38558974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25467485
PAW double counting = 34574.30983503 -33904.60425586
entropy T*S EENTRO = -0.02768543
eigenvalues EBANDS = -2585.57897238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77165563 eV
energy without entropy = -444.74397020 energy(sigma->0) = -444.76242715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1618689E-02 (-0.2976741E-04)
number of electron 325.9999773 magnetization
augmentation part 9.1583441 magnetization
Broyden mixing:
rms(total) = 0.36769E-02 rms(broyden)= 0.36510E-02
rms(prec ) = 0.42299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
4.4064 2.5772 2.5068 1.5984 1.1518 1.1518 0.9205 0.9205 0.9563 0.9563
0.7940 0.7940 0.7259 0.4985 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37745.76503292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25552874
PAW double counting = 34576.07922691 -33906.37633803
entropy T*S EENTRO = -0.02738587
eigenvalues EBANDS = -2586.19961105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77327432 eV
energy without entropy = -444.74588845 energy(sigma->0) = -444.76414570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5599944E-03 (-0.1474155E-04)
number of electron 325.9999773 magnetization
augmentation part 9.1587136 magnetization
Broyden mixing:
rms(total) = 0.24060E-02 rms(broyden)= 0.24047E-02
rms(prec ) = 0.26794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
4.9160 2.6244 2.6244 1.7705 1.1075 1.1075 1.1075 1.1075 0.9070 0.9070
0.8764 0.8764 0.8610 0.7512 0.4986 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37745.42072086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25351614
PAW double counting = 34578.07121950 -33908.36770190
entropy T*S EENTRO = -0.02748781
eigenvalues EBANDS = -2586.54299728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77383431 eV
energy without entropy = -444.74634650 energy(sigma->0) = -444.76467171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2736462E-03 (-0.3552395E-05)
number of electron 325.9999773 magnetization
augmentation part 9.1585430 magnetization
Broyden mixing:
rms(total) = 0.27909E-02 rms(broyden)= 0.27900E-02
rms(prec ) = 0.31387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
6.3290 2.8035 2.4130 2.4130 1.4021 1.0947 1.0947 0.9232 0.9232 0.9420
0.9420 0.8939 0.8939 0.8310 0.7510 0.4441 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37745.19327369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25236106
PAW double counting = 34579.38274949 -33909.67741480
entropy T*S EENTRO = -0.02741923
eigenvalues EBANDS = -2586.77144870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77410796 eV
energy without entropy = -444.74668873 energy(sigma->0) = -444.76496822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1262558E-03 (-0.3124343E-05)
number of electron 325.9999773 magnetization
augmentation part 9.1595855 magnetization
Broyden mixing:
rms(total) = 0.11137E-02 rms(broyden)= 0.10842E-02
rms(prec ) = 0.12118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
7.0124 2.6584 2.6584 2.6214 1.3013 1.2665 1.2665 0.9360 0.9360 1.0022
1.0022 0.9722 0.9722 0.8390 0.8390 0.7415 0.4985 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37745.05260610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25040401
PAW double counting = 34576.43997138 -33906.73349105
entropy T*S EENTRO = -0.02763113
eigenvalues EBANDS = -2586.91121923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77423422 eV
energy without entropy = -444.74660308 energy(sigma->0) = -444.76502384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.6032116E-04 (-0.1496397E-05)
number of electron 325.9999773 magnetization
augmentation part 9.1597877 magnetization
Broyden mixing:
rms(total) = 0.10275E-02 rms(broyden)= 0.10268E-02
rms(prec ) = 0.11174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
7.2331 2.8141 2.3010 2.3010 2.1766 1.2255 1.2255 1.0500 1.0500 0.9398
0.9398 0.9250 0.9250 0.4441 0.4985 0.8402 0.8402 0.7569 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.94473673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24884784
PAW double counting = 34575.38221180 -33905.67581173
entropy T*S EENTRO = -0.02761935
eigenvalues EBANDS = -2587.01752426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77429454 eV
energy without entropy = -444.74667518 energy(sigma->0) = -444.76508809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1931476E-04 (-0.4289635E-06)
number of electron 325.9999773 magnetization
augmentation part 9.1595930 magnetization
Broyden mixing:
rms(total) = 0.40883E-03 rms(broyden)= 0.40679E-03
rms(prec ) = 0.44775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
7.3498 2.6804 2.6804 2.4243 1.8715 1.0923 1.0923 0.9265 0.9265 0.9873
0.9873 0.4441 0.4985 1.0034 1.0034 1.0249 1.0249 0.7444 0.8521 0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.90988781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24930547
PAW double counting = 34576.32327818 -33906.61762747
entropy T*S EENTRO = -0.02758554
eigenvalues EBANDS = -2587.05213458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77431385 eV
energy without entropy = -444.74672832 energy(sigma->0) = -444.76511867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1198976E-04 (-0.2117645E-06)
number of electron 325.9999773 magnetization
augmentation part 9.1594760 magnetization
Broyden mixing:
rms(total) = 0.16964E-03 rms(broyden)= 0.16817E-03
rms(prec ) = 0.20883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
7.5768 3.1117 2.7239 2.1221 1.9422 1.9422 1.1896 1.1896 1.2152 1.2152
0.9345 0.9345 0.9570 0.9570 0.4441 0.4985 0.8821 0.8821 0.7442 0.8301
0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.88428633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24947121
PAW double counting = 34576.76428753 -33907.05864667
entropy T*S EENTRO = -0.02757669
eigenvalues EBANDS = -2587.07791279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77432584 eV
energy without entropy = -444.74674915 energy(sigma->0) = -444.76513361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2268386E-04 (-0.3072477E-06)
number of electron 325.9999773 magnetization
augmentation part 9.1593864 magnetization
Broyden mixing:
rms(total) = 0.38897E-03 rms(broyden)= 0.38805E-03
rms(prec ) = 0.42867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
7.7904 3.5665 2.7704 2.5314 2.5314 1.1429 1.1429 1.3821 1.3821 1.0234
1.0234 0.9302 0.9302 0.9261 0.9261 0.4441 0.4985 0.8433 0.8433 0.8929
0.8929 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.82153942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24933760
PAW double counting = 34577.59716990 -33907.89174233
entropy T*S EENTRO = -0.02756137
eigenvalues EBANDS = -2587.14035081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77434853 eV
energy without entropy = -444.74678715 energy(sigma->0) = -444.76516140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7364921E-05 (-0.8239006E-07)
number of electron 325.9999773 magnetization
augmentation part 9.1593864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23045.37846370
-Hartree energ DENC = -37744.79901809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24957543
PAW double counting = 34577.59130832 -33907.88617685
entropy T*S EENTRO = -0.02756587
eigenvalues EBANDS = -2587.16281673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77435589 eV
energy without entropy = -444.74679003 energy(sigma->0) = -444.76516727
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7462 7 -89.4346 8 -89.8846 9 -89.4372 10 -89.8777
11 -91.3417 12 -89.5076 13 -89.5522 14 -89.5184 15 -89.6027
16 -89.7125 17 -89.7488 18 -89.5220 19 -89.8716 20 -89.5334
21 -89.8808 22 -89.5290 23 -89.5893 24 -89.5313 25 -89.5358
26 -89.9313 27 -89.7362 28 -89.3957 29 -89.8879 30 -89.4214
31 -89.8788 32 -89.5142 33 -89.5516 34 -89.5162 35 -89.5996
36 -89.6531 37 -89.9348 38 -89.5687 39 -89.8706 40 -89.5890
41 -89.8835 42 -91.2785 43 -76.8092 44 -76.5962 45 -76.6755
46 -76.6788 47 -76.4895 48 -76.4649 49 -76.6768 50 -76.6774
51 -76.4891 52 -76.5478 53 -76.6712 54 -76.6765 55 -76.5709
56 -76.8391 57 -76.6780 58 -76.6734 59 -39.8122 60 -39.9809
61 -40.0126 62 -39.7252 63 -40.6579 64 -40.0092 65 -39.9851
66 -40.5158 67 -39.7089 68 -39.9898 69 -40.0089 70 -39.7835
71 -40.0117 72 -39.9799 73 -37.6561 74 -70.4812 75 -81.3382
76 -81.1029 77 -81.0495 78 -81.6860 79 -78.0171 80 -80.4303
E-fermi : -0.4171 XC(G=0): -5.5341 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3743 -0.00000
201 3.4179 -0.00000
202 3.4493 -0.00000
203 3.4883 -0.00000
204 3.4965 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.6207 2.00000
3 -25.2049 2.00000
4 -25.0564 2.00000
5 -23.7535 2.00000
6 -21.8666 2.00000
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22 -20.3432 2.00000
23 -16.5400 2.00000
24 -11.5549 2.00000
25 -11.5406 2.00000
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27 -10.9930 2.00000
28 -10.9195 2.00000
29 -10.6773 2.00000
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32 -10.5341 2.00000
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100 -4.9045 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29103.65378-34595.03755 28536.69652 141.01723 -48.47066 -34.80012
Hartree 33529.52520-28308.13188 32523.35855 68.62596 -14.54346 -7.89805
E(xc) -1327.83303 -1328.90417 -1326.79662 0.20878 -0.03992 -0.12206
Local -66894.96486 58639.62041-65287.43349 -205.68201 49.02111 34.10371
n-local 897.82391 908.05497 906.97587 2.14307 -3.18167 0.79966
augment -23.71870 -20.72467 -23.88855 -0.84523 1.64153 2.01513
Kinetic 4568.34687 4537.62836 4503.29792 -5.72826 15.98394 5.79990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6101746 -22.9378761 -23.2331355 -0.2604471 0.4108629 -0.1018303
in kB -1.9883193 -17.4730921 -17.6980081 -0.1983975 0.3129778 -0.0775700
external PRESSURE = -12.3864732 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.830E+00 0.465E+01 -.600E-04 -.768E-04 0.328E-04
0.126E+02 -.714E+02 -.606E+01 -.127E+02 0.703E+02 0.592E+01 -.387E+00 0.435E+01 0.106E+01 0.432E-03 -.700E-03 -.601E-03
0.392E+02 -.467E+03 -.687E+02 -.450E+02 0.473E+03 0.762E+02 0.610E+01 -.487E+01 -.777E+01 0.234E-02 0.297E-02 -.312E-02
-.210E+03 -.767E+03 -.884E+02 0.254E+03 0.782E+03 0.816E+02 -.438E+02 -.151E+02 0.687E+01 -.185E-02 0.182E-02 -.241E-02
0.315E+02 -.765E+03 0.356E+03 -.276E+02 0.782E+03 -.402E+03 -.420E+01 -.166E+02 0.463E+02 0.185E-02 0.219E-02 0.337E-02
0.547E+02 -.787E+03 -.328E+03 -.678E+02 0.803E+03 0.372E+03 0.132E+02 -.166E+02 -.439E+02 -.545E-03 0.928E-03 -.333E-02
0.176E+03 -.751E+03 0.201E+02 -.213E+03 0.763E+03 -.804E+01 0.382E+02 -.117E+02 -.124E+02 0.169E-02 0.207E-02 0.514E-03
0.584E+02 -.833E+03 -.904E+02 -.614E+02 0.870E+03 0.984E+02 0.315E+01 -.405E+02 -.849E+01 0.108E-02 -.352E-02 -.209E-02
-.197E+03 -.868E+03 0.261E+03 0.208E+03 0.883E+03 -.276E+03 -.113E+02 -.155E+02 0.153E+02 -.241E-02 -.279E-02 0.390E-02
-----------------------------------------------------------------------------------------------
-.706E+02 0.285E+02 0.255E+02 -.853E-13 -.148E-11 -.114E-12 0.706E+02 -.285E+02 -.255E+02 0.805E-03 0.400E-01 -.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50322 7.78341 0.68341 -0.002039 0.003360 0.010651
6.50746 9.75514 4.81772 -0.006262 -0.000517 -0.047886
0.75533 7.77885 2.08800 0.000049 -0.000724 -0.012205
0.75625 9.70751 3.44281 -0.001733 0.003868 0.039226
6.56806 13.71685 4.73095 -0.077671 -0.160926 -0.071194
0.78871 13.60882 3.32620 0.016531 0.052899 0.060291
6.49529 11.61557 0.71744 0.054082 -0.015863 -0.009882
6.47592 5.81206 4.78992 0.003415 -0.009625 0.019506
0.76064 11.61001 2.08184 0.010827 0.008828 -0.041652
0.72751 5.79288 3.40377 0.000946 -0.009209 -0.018932
2.51675 16.64969 5.66389 -0.509912 -0.386051 -0.573786
6.50593 7.79587 6.12054 0.002104 -0.003485 0.017161
6.50772 9.72455 10.17791 0.001803 -0.015403 -0.045233
0.75684 7.81269 7.52071 0.002716 -0.016774 -0.023352
0.76431 9.79264 8.80601 -0.003065 -0.007112 0.079135
6.50275 13.60153 10.28493 0.128482 0.109754 -0.051953
0.75814 13.72384 8.93590 0.096059 -0.272257 0.005132
6.51746 11.75176 6.08904 -0.001620 0.014339 0.023884
6.47627 5.79214 10.21402 0.000436 -0.008531 0.018484
0.76166 11.76700 7.48849 -0.004073 0.280471 0.127931
0.72957 5.81715 8.83282 0.000171 -0.019253 -0.014452
2.67171 7.78323 0.68426 0.004845 0.002093 0.009316
2.67703 9.74515 4.80983 0.003543 0.039269 -0.039247
4.58795 7.78641 2.08797 0.000082 -0.003360 -0.004138
4.59550 9.71440 3.44556 0.003733 -0.040461 0.053418
2.70590 13.65998 4.69080 0.077340 0.004208 0.000395
4.64877 13.65235 3.35612 -0.021821 0.049071 0.046457
2.69587 11.61396 0.73168 -0.032455 -0.004869 -0.001414
2.64381 5.80560 4.78783 -0.001091 -0.001724 0.023158
4.60384 11.63731 2.12262 -0.000432 -0.021737 -0.099270
4.56023 5.79869 3.40429 0.001540 -0.001958 -0.022529
2.67002 7.78918 6.12004 0.003461 0.004016 0.009489
2.68177 9.72635 10.18289 -0.000988 0.002150 -0.033814
4.58800 7.80205 7.51293 0.001261 0.004136 -0.011531
4.59422 9.77728 8.80198 -0.001578 0.010291 0.048494
2.68331 13.59415 10.30078 -0.185138 0.011634 0.033975
4.58122 13.67411 8.93369 -0.074397 -0.002410 -0.104611
2.68496 11.73150 6.10198 -0.034185 0.103232 0.020096
2.64459 5.79209 10.21546 0.001322 -0.008571 0.020933
4.60318 11.76397 7.49370 -0.001745 0.011350 0.008979
4.55994 5.81107 8.83224 0.000530 -0.012788 -0.016644
4.64279 16.71200 8.03326 0.264947 -0.054040 0.116251
2.71872 15.04271 5.63147 -0.169990 -0.113082 0.031996
0.85828 14.93561 2.28783 0.026099 0.013747 0.059881
2.55983 4.50544 5.86254 0.004408 0.008634 -0.011421
0.64187 4.48354 2.34003 0.004915 0.004277 0.012830
2.77928 14.91731 0.50267 0.085378 -0.000613 -0.043669
0.98181 15.21064 8.26424 0.734496 -0.321082 0.231772
2.55872 4.48586 0.44561 0.003872 0.005111 -0.013719
0.64449 4.53099 7.74158 0.004352 0.001022 0.013324
6.55590 15.04121 5.73427 -0.151805 -0.101257 0.053484
4.70558 14.95390 2.28809 0.043434 -0.015522 0.069837
6.39010 4.51360 5.86650 0.004672 0.004189 -0.010176
4.47610 4.49019 2.33934 0.003794 0.006473 0.014579
6.60811 14.93342 0.47759 -0.004480 0.000245 -0.040883
4.53167 15.09091 8.04666 0.035125 0.213364 0.014104
6.39115 4.48654 0.44476 0.004297 0.006293 -0.014139
4.47470 4.52240 7.74411 0.004787 0.002664 0.013241
0.09617 15.03339 1.63349 -0.040554 -0.022230 -0.024868
7.15104 4.43047 6.51839 0.000568 0.008183 -0.000519
1.40133 4.39478 1.68884 -0.000984 0.007438 0.000301
2.01218 15.03285 1.14757 -0.021583 -0.009731 0.012794
0.38066 15.81578 7.82565 -0.686232 0.229897 -0.162594
7.15008 4.39800 1.09677 -0.000705 0.006429 -0.001190
1.40709 4.44039 7.09277 -0.000080 0.005324 -0.000851
7.24634 15.72700 5.68292 0.038360 0.130096 -0.118126
3.93796 15.04410 1.63540 -0.049581 -0.027663 0.017539
3.31957 4.42069 6.51517 0.002621 0.010726 -0.001610
5.23484 4.40040 1.68734 -0.000328 0.010329 0.002431
5.84793 15.03522 1.13227 -0.070812 0.041618 0.070260
3.31820 4.39829 1.09686 -0.000813 0.008032 0.000857
5.23669 4.43622 7.09375 0.000443 0.005087 0.000166
3.35490 18.94292 7.04793 -0.430589 3.268287 0.916878
3.62947 17.36574 6.75799 0.341405 0.728911 -0.272284
6.16732 17.15554 7.80307 -0.384806 -0.035955 0.046817
2.62029 17.16787 4.15793 -0.220853 0.054333 0.377983
4.20646 17.24607 9.48390 0.069517 -0.016024 -0.670259
0.96439 16.92582 6.13177 0.819365 0.074451 -0.320595
3.26037 19.98618 7.28674 0.105032 -2.919868 -0.497828
4.42015 18.32375 5.60471 0.177232 -0.909453 0.695022
-----------------------------------------------------------------------------------
total drift: 0.035310 -0.024897 -0.005545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7743558913 eV
energy without entropy= -444.7467900251 energy(sigma->0) = -444.76516727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.161 1.789
6 0.708 0.931 0.151 1.790
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.935 0.467 2.025
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.922 0.060 1.705
16 0.710 0.930 0.151 1.791
17 0.704 0.916 0.167 1.786
18 0.724 0.924 0.056 1.704
19 0.706 0.917 0.148 1.772
20 0.725 0.915 0.055 1.695
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.927 0.061 1.710
24 0.724 0.926 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.911 0.156 1.772
27 0.709 0.924 0.151 1.783
28 0.725 0.942 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.942 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.930 0.151 1.791
37 0.705 0.913 0.156 1.774
38 0.723 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.723 0.919 0.056 1.698
41 0.706 0.915 0.148 1.770
42 0.619 0.930 0.467 2.017
43 1.237 2.970 0.005 4.212
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.192
48 1.239 2.965 0.009 4.214
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.237 2.965 0.005 4.207
57 1.247 2.931 0.009 4.187
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 0.144
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.114 0.004 0.000 0.118
74 0.999 2.044 0.010 3.053
75 1.474 3.747 0.005 5.227
76 1.476 3.744 0.006 5.226
77 1.476 3.739 0.006 5.220
78 1.473 3.745 0.005 5.222
79 1.473 3.703 0.005 5.181
80 1.502 3.585 0.004 5.090
--------------------------------------------------
tot 61.78 110.29 4.96 177.02
total amount of memory used by VASP MPI-rank0 810244. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9229. 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): 786.249
User time (sec): 784.509
System time (sec): 1.740
Elapsed time (sec): 786.333
Maximum memory used (kb): 1572400.
Average memory used (kb): N/A
Minor page faults: 161184
Major page faults: 0
Voluntary context switches: 8206