iterations/neb0_image05_iter22_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 13:01:59
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 2.37 24 2.37 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 2.37 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 2.36
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 2.36 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 0.327 0.657 0.522- 76 1.59 43 1.62 78 1.65 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 15 2.36 1 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 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36
17 0.099 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.44
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 2.44
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- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.37 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 0.825- 56 1.67 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 40 2.37 23 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 0.465 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 1.61 77 1.61 56 1.62 74 1.76
43 0.356 0.594 0.519- 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 0.129 0.601 0.762- 63 0.95 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 0.855 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 0.743- 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 0.049 0.624 0.723- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 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 0.437 0.749 0.651- 79 1.06
74 0.475 0.686 0.622- 80 1.67 11 1.72 42 1.76
75 0.805 0.677 0.720- 42 1.61
76 0.342 0.678 0.383- 11 1.59
77 0.549 0.681 0.875- 42 1.61
78 0.124 0.669 0.566- 11 1.65
79 0.425 0.789 0.673- 73 1.06
80 0.578 0.723 0.518- 74 1.67
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)
0.848635620 0.307322680 0.063080500
0.849192830 0.385175240 0.444547730
0.098568320 0.307139450 0.192660070
0.098665250 0.383301180 0.317679660
0.857044640 0.541600560 0.436555000
0.102917410 0.537343020 0.306961830
0.847601450 0.458636610 0.066220580
0.845086070 0.229488380 0.441982170
0.099272770 0.458423080 0.192052550
0.094937920 0.228727320 0.314086300
0.327142430 0.657456000 0.522399200
0.848997980 0.307813860 0.564779850
0.849224960 0.383972630 0.939168120
0.098764980 0.308469520 0.693959210
0.099725350 0.386631690 0.812586710
0.848321100 0.537067120 0.948966410
0.098867750 0.542200120 0.824452730
0.850475980 0.464004190 0.561900780
0.845132930 0.228699430 0.942482240
0.099321440 0.464581060 0.690977750
0.095213510 0.229683900 0.815041440
0.348650470 0.307314740 0.063154840
0.349329360 0.384797880 0.443813110
0.598705150 0.307443130 0.192669100
0.599700210 0.383562390 0.317971150
0.353237640 0.539444270 0.432824090
0.606701660 0.538974900 0.309569370
0.351800180 0.458589500 0.067525810
0.345013980 0.229235440 0.441783250
0.600779390 0.459443970 0.195736400
0.595099230 0.228960200 0.314136060
0.348427390 0.307555900 0.564733250
0.349947700 0.384047230 0.939637410
0.598718960 0.308058240 0.693239590
0.599517210 0.386053540 0.812203210
0.350013910 0.536762010 0.950414910
0.597666950 0.539902150 0.824539610
0.350361710 0.463241170 0.563153880
0.345111730 0.228697110 0.942618040
0.600705910 0.464514870 0.691493050
0.595058560 0.229445450 0.814990570
0.606252430 0.659853440 0.741035450
0.355962010 0.594185250 0.519064880
0.111952750 0.589743850 0.211170150
0.334045850 0.177897480 0.540963250
0.083752320 0.177024770 0.215919900
0.362759710 0.588986020 0.046364480
0.129314710 0.600770840 0.762347850
0.333891260 0.177115090 0.041119140
0.084093280 0.178893290 0.714345820
0.855235590 0.593906260 0.529082250
0.613866860 0.590485390 0.211359570
0.833875170 0.178215430 0.541328190
0.584104020 0.177290460 0.215861900
0.862340360 0.589632670 0.044067740
0.591239650 0.595880220 0.742551590
0.834005550 0.177144040 0.041041270
0.583921620 0.178557010 0.714578850
0.012554240 0.593568410 0.150745800
0.933183880 0.174936600 0.601479730
0.182871830 0.173526440 0.155835070
0.262614740 0.593555420 0.105814380
0.048913240 0.624027680 0.722744820
0.933057270 0.173651980 0.101201150
0.183621600 0.175323980 0.654480580
0.945420540 0.620946750 0.524009450
0.513882050 0.593976920 0.150954520
0.433199940 0.174551910 0.601180900
0.683124090 0.173747950 0.155700750
0.763148620 0.593663780 0.104423960
0.433009520 0.173664520 0.101212870
0.683371080 0.175159560 0.654570100
0.436807110 0.748552950 0.650918500
0.474878140 0.685613350 0.622353480
0.805266160 0.677464420 0.719926210
0.342495740 0.677518750 0.383498400
0.548835430 0.680984290 0.874800880
0.124453220 0.668507030 0.565990150
0.424774840 0.789260040 0.673300050
0.578288300 0.722868950 0.518159780
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)
0.84863562 0.30732268 0.06308050
0.84919283 0.38517524 0.44454773
0.09856832 0.30713945 0.19266007
0.09866525 0.38330118 0.31767966
0.85704464 0.54160056 0.43655500
0.10291741 0.53734302 0.30696183
0.84760145 0.45863661 0.06622058
0.84508607 0.22948838 0.44198217
0.09927277 0.45842308 0.19205255
0.09493792 0.22872732 0.31408630
0.32714243 0.65745600 0.52239920
0.84899798 0.30781386 0.56477985
0.84922496 0.38397263 0.93916812
0.09876498 0.30846952 0.69395921
0.09972535 0.38663169 0.81258671
0.84832110 0.53706712 0.94896641
0.09886775 0.54220012 0.82445273
0.85047598 0.46400419 0.56190078
0.84513293 0.22869943 0.94248224
0.09932144 0.46458106 0.69097775
0.09521351 0.22968390 0.81504144
0.34865047 0.30731474 0.06315484
0.34932936 0.38479788 0.44381311
0.59870515 0.30744313 0.19266910
0.59970021 0.38356239 0.31797115
0.35323764 0.53944427 0.43282409
0.60670166 0.53897490 0.30956937
0.35180018 0.45858950 0.06752581
0.34501398 0.22923544 0.44178325
0.60077939 0.45944397 0.19573640
0.59509923 0.22896020 0.31413606
0.34842739 0.30755590 0.56473325
0.34994770 0.38404723 0.93963741
0.59871896 0.30805824 0.69323959
0.59951721 0.38605354 0.81220321
0.35001391 0.53676201 0.95041491
0.59766695 0.53990215 0.82453961
0.35036171 0.46324117 0.56315388
0.34511173 0.22869711 0.94261804
0.60070591 0.46451487 0.69149305
0.59505856 0.22944545 0.81499057
0.60625243 0.65985344 0.74103545
0.35596201 0.59418525 0.51906488
0.11195275 0.58974385 0.21117015
0.33404585 0.17789748 0.54096325
0.08375232 0.17702477 0.21591990
0.36275971 0.58898602 0.04636448
0.12931471 0.60077084 0.76234785
0.33389126 0.17711509 0.04111914
0.08409328 0.17889329 0.71434582
0.85523559 0.59390626 0.52908225
0.61386686 0.59048539 0.21135957
0.83387517 0.17821543 0.54132819
0.58410402 0.17729046 0.21586190
0.86234036 0.58963267 0.04406774
0.59123965 0.59588022 0.74255159
0.83400555 0.17714404 0.04104127
0.58392162 0.17855701 0.71457885
0.01255424 0.59356841 0.15074580
0.93318388 0.17493660 0.60147973
0.18287183 0.17352644 0.15583507
0.26261474 0.59355542 0.10581438
0.04891324 0.62402768 0.72274482
0.93305727 0.17365198 0.10120115
0.18362160 0.17532398 0.65448058
0.94542054 0.62094675 0.52400945
0.51388205 0.59397692 0.15095452
0.43319994 0.17455191 0.60118090
0.68312409 0.17374795 0.15570075
0.76314862 0.59366378 0.10442396
0.43300952 0.17366452 0.10121287
0.68337108 0.17515956 0.65457010
0.43680711 0.74855295 0.65091850
0.47487814 0.68561335 0.62235348
0.80526616 0.67746442 0.71992621
0.34249574 0.67751875 0.38349840
0.54883543 0.68098429 0.87480088
0.12445322 0.66850703 0.56599015
0.42477484 0.78926004 0.67330005
0.57828830 0.72286895 0.51815978
position of ions in cartesian coordinates (Angst):
6.50317962 7.78331566 0.68361978
6.50744958 9.75502516 4.81767933
0.75533889 7.77867514 2.08790727
0.75608168 9.70756234 3.44277707
6.56761878 13.71668410 4.73106004
0.78866640 13.60885679 3.32662516
6.49525467 11.61552251 0.71764964
6.47597906 5.81206861 4.78987569
0.76073716 11.61011461 2.08132342
0.72751877 5.79279385 3.40383490
2.50692516 16.65086215 5.66137595
6.50595642 7.79575538 6.12066608
6.50769579 9.72456762 10.17800910
0.75684592 7.81236076 7.52061639
0.76420533 9.79191151 8.80621345
6.50076942 13.60186929 10.28419572
0.75763346 13.73186868 8.93480859
6.51728248 11.75146292 6.08946485
6.47633816 5.79208750 10.21392508
0.76111013 11.76607284 7.48830553
0.72963065 5.81702039 8.83281600
2.67174342 7.78311457 0.68442542
2.67694582 9.74546807 4.80971806
4.58793743 7.78636620 2.08800513
4.59556268 9.71417780 3.44593603
2.70689536 13.66207347 4.69062720
4.64921549 13.65018611 3.35488375
2.69587996 11.61432939 0.73179476
2.64387663 5.80566260 4.78771994
4.60383254 11.63596987 2.12124626
4.56030491 5.79869182 3.40437416
2.67003393 7.78922223 6.12016106
2.68168422 9.72645696 10.18309492
4.58804326 7.80194460 7.51281768
4.59416033 9.77726916 8.80205736
2.68219159 13.59414202 10.29989349
4.57998160 13.67366983 8.93575013
2.68485682 11.73213852 6.10304502
2.64462570 5.79202875 10.21539678
4.60326946 11.76439650 7.49388997
4.55999325 5.81098136 8.83226470
4.64577300 16.71158019 8.03079384
2.72777248 15.04845448 5.62524106
0.85790512 14.93597069 2.28850582
2.55982675 4.50546716 5.86255939
0.64180240 4.48336473 2.33998010
2.77986393 14.91677774 0.50246392
0.99095155 15.21524245 8.26176186
2.55864211 4.48565219 0.44561881
0.64441521 4.53068724 7.74155138
6.55375585 15.04138872 5.73380190
4.70412313 14.95475108 2.29055861
6.39006882 4.51351962 5.86651434
4.47604752 4.49009365 2.33935153
6.60820041 14.93315493 0.47757356
4.53072856 15.09138163 8.04722464
6.39106793 4.48638539 0.44477491
4.47464977 4.52217055 7.74407679
0.09620440 15.03283227 1.63367143
7.15108139 4.43047932 6.51839222
1.40136512 4.39476532 1.68882517
2.01244301 15.03250328 1.14673795
0.37482705 15.80424983 7.83257353
7.15011117 4.39794478 1.09674317
1.40711068 4.44029018 7.09277621
7.24485214 15.72622158 5.67882665
3.93792954 15.04317827 1.63593338
3.31965446 4.42073658 6.51515372
5.23484821 4.40037533 1.68736951
5.84808419 15.03524763 1.13166960
3.31819525 4.39826237 1.09687019
5.23674092 4.43612605 7.09374636
3.34729656 18.95800172 7.05417302
3.63903867 17.36398082 6.74460647
6.17083511 17.15759939 7.80202752
2.62457911 17.15897537 4.15607187
4.20578078 17.24674433 9.48044458
0.95369747 16.93074274 6.13378241
3.25509208 19.98895763 7.29672770
4.43148107 18.30752360 5.61543226
--------------------------------------------------------------------------------------------------------
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 810256. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9241. 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 2378
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) : 0.2089577E+04 (-0.1160737E+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 = 23052.69669183
-Hartree energ DENC = -37237.68243187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81668293
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00037613
eigenvalues EBANDS = -535.34119896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.57747294 eV
energy without entropy = 2089.57709681 energy(sigma->0) = 2089.57734757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230088E+04 (-0.2138723E+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 = 23052.69669183
-Hartree energ DENC = -37237.68243187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81668293
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00335340
eigenvalues EBANDS = -2765.43242673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.51077756 eV
energy without entropy = -140.51413096 energy(sigma->0) = -140.51189536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3208181E+03 (-0.3173665E+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 = 23052.69669183
-Hartree energ DENC = -37237.68243187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81668293
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02106425
eigenvalues EBANDS = -3086.22610666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.32887514 eV
energy without entropy = -461.30781088 energy(sigma->0) = -461.32185372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1312027E+02 (-0.1301639E+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 = 23052.69669183
-Hartree energ DENC = -37237.68243187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81668293
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07018919
eigenvalues EBANDS = -3099.29725509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.44914851 eV
energy without entropy = -474.37895931 energy(sigma->0) = -474.42575211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4624146E+00 (-0.4616488E+00)
number of electron 325.9999879 magnetization
augmentation part 12.0692726 magnetization
Broyden mixing:
rms(total) = 0.42199E+01 rms(broyden)= 0.42166E+01
rms(prec ) = 0.43955E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37237.68243187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81668293
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.07078844
eigenvalues EBANDS = -3099.75907047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91156314 eV
energy without entropy = -474.84077470 energy(sigma->0) = -474.88796699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2816990E+02 (-0.1653568E+02)
number of electron 325.9999879 magnetization
augmentation part 9.3515483 magnetization
Broyden mixing:
rms(total) = 0.26196E+01 rms(broyden)= 0.26181E+01
rms(prec ) = 0.26594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37636.92728102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69853968
PAW double counting = 19854.18863994 -19185.07880391
entropy T*S EENTRO = 0.01477296
eigenvalues EBANDS = -2692.21609495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74166128 eV
energy without entropy = -446.75643424 energy(sigma->0) = -446.74658560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1139567E+01 (-0.2069718E+01)
number of electron 325.9999884 magnetization
augmentation part 8.8340240 magnetization
Broyden mixing:
rms(total) = 0.11949E+01 rms(broyden)= 0.11946E+01
rms(prec ) = 0.12286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
1.1365 1.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37682.59209899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91532136
PAW double counting = 27274.89277381 -26605.48251249
entropy T*S EENTRO = 0.00333260
eigenvalues EBANDS = -2649.91747659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60209426 eV
energy without entropy = -445.60542686 energy(sigma->0) = -445.60320513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.5513523E+00 (-0.6337824E+00)
number of electron 325.9999891 magnetization
augmentation part 9.2655742 magnetization
Broyden mixing:
rms(total) = 0.67410E+00 rms(broyden)= 0.67283E+00
rms(prec ) = 0.73119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
1.7481 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37692.19079601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53047607
PAW double counting = 30809.74556876 -30139.87494899
entropy T*S EENTRO = -0.05949378
eigenvalues EBANDS = -2641.78011407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05074200 eV
energy without entropy = -444.99124822 energy(sigma->0) = -445.03091074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2971211E+00 (-0.9832811E+00)
number of electron 325.9999881 magnetization
augmentation part 9.1238966 magnetization
Broyden mixing:
rms(total) = 0.44227E+00 rms(broyden)= 0.44053E+00
rms(prec ) = 0.47251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.2364 0.9269 0.9269 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37725.17974962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80434415
PAW double counting = 33030.63416880 -32361.09846349
entropy T*S EENTRO = 0.00331537
eigenvalues EBANDS = -2612.09004429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34786305 eV
energy without entropy = -445.35117842 energy(sigma->0) = -445.34896818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2473294E+00 (-0.7967598E-01)
number of electron 325.9999882 magnetization
augmentation part 9.0947117 magnetization
Broyden mixing:
rms(total) = 0.28584E+00 rms(broyden)= 0.28577E+00
rms(prec ) = 0.31823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.3714 1.0369 1.0369 0.6683 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37744.92882761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56266956
PAW double counting = 34496.03530360 -33826.54305485
entropy T*S EENTRO = 0.00325890
eigenvalues EBANDS = -2593.80844933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10053370 eV
energy without entropy = -445.10379260 energy(sigma->0) = -445.10162000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2144001E+00 (-0.3850804E-01)
number of electron 325.9999882 magnetization
augmentation part 9.0928973 magnetization
Broyden mixing:
rms(total) = 0.18558E+00 rms(broyden)= 0.18552E+00
rms(prec ) = 0.21262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.4586 1.1296 1.1296 0.7806 0.7806 0.5505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37748.94988436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87099790
PAW double counting = 34617.54305867 -33947.94154315
entropy T*S EENTRO = 0.01816880
eigenvalues EBANDS = -2590.00549747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88613358 eV
energy without entropy = -444.90430238 energy(sigma->0) = -444.89218985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6495280E-01 (-0.2251933E-01)
number of electron 325.9999886 magnetization
augmentation part 9.1720065 magnetization
Broyden mixing:
rms(total) = 0.85898E-01 rms(broyden)= 0.84538E-01
rms(prec ) = 0.91462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.4801 1.3101 0.9781 0.9781 0.7160 0.7160 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37751.03064540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91500122
PAW double counting = 34587.25295002 -33917.53897050
entropy T*S EENTRO = -0.02975633
eigenvalues EBANDS = -2587.96832583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82118078 eV
energy without entropy = -444.79142444 energy(sigma->0) = -444.81126200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8946660E-02 (-0.5850010E-02)
number of electron 325.9999884 magnetization
augmentation part 9.1531327 magnetization
Broyden mixing:
rms(total) = 0.51316E-01 rms(broyden)= 0.51164E-01
rms(prec ) = 0.58377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.4727 1.2189 1.0869 1.0000 1.0000 0.7801 0.7801 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37752.90063643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07230564
PAW double counting = 34607.94940669 -33938.24178157
entropy T*S EENTRO = -0.01901673
eigenvalues EBANDS = -2586.26897108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83012744 eV
energy without entropy = -444.81111071 energy(sigma->0) = -444.82378853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1188725E-02 (-0.9323977E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1617470 magnetization
Broyden mixing:
rms(total) = 0.26912E-01 rms(broyden)= 0.26755E-01
rms(prec ) = 0.29443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.8604 2.4265 1.0904 1.0904 0.7563 0.7563 0.8745 0.8745 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37754.25516546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12488027
PAW double counting = 34615.42896460 -33945.73282424
entropy T*S EENTRO = -0.02659180
eigenvalues EBANDS = -2584.94676811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82893871 eV
energy without entropy = -444.80234691 energy(sigma->0) = -444.82007478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4811578E-02 (-0.1319488E-02)
number of electron 325.9999885 magnetization
augmentation part 9.1559293 magnetization
Broyden mixing:
rms(total) = 0.20449E-01 rms(broyden)= 0.20417E-01
rms(prec ) = 0.22033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.8044 2.4661 0.9756 0.9756 1.0312 1.0312 0.7475 0.7475 0.8539 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37757.19670265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29277981
PAW double counting = 34613.42668945 -33943.72585818
entropy T*S EENTRO = -0.02660129
eigenvalues EBANDS = -2582.18262346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83375029 eV
energy without entropy = -444.80714900 energy(sigma->0) = -444.82488320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6275171E-03 (-0.3655254E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1668317 magnetization
Broyden mixing:
rms(total) = 0.16705E-01 rms(broyden)= 0.16682E-01
rms(prec ) = 0.19313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.7439 2.5158 1.2319 1.2319 0.9994 0.9994 0.9388 0.7423 0.7423 0.4782
0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.83260752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26755862
PAW double counting = 34582.92656263 -33913.20573640
entropy T*S EENTRO = -0.02738003
eigenvalues EBANDS = -2582.54134113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83437781 eV
energy without entropy = -444.80699778 energy(sigma->0) = -444.82525113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1150515E-02 (-0.1849050E-03)
number of electron 325.9999885 magnetization
augmentation part 9.1690150 magnetization
Broyden mixing:
rms(total) = 0.20295E-01 rms(broyden)= 0.20289E-01
rms(prec ) = 0.23368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.7444 2.4161 1.2678 1.2678 0.9884 0.9884 0.8154 0.4677 0.7110 0.7110
0.6997 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.76459633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26328642
PAW double counting = 34565.76855531 -33896.04441175
entropy T*S EENTRO = -0.02776252
eigenvalues EBANDS = -2582.60916550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83552833 eV
energy without entropy = -444.80776580 energy(sigma->0) = -444.82627415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1172497E-03 (-0.3031544E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1647263 magnetization
Broyden mixing:
rms(total) = 0.92384E-02 rms(broyden)= 0.92055E-02
rms(prec ) = 0.11159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.7873 2.5142 1.3526 1.3526 1.0289 1.0289 1.0195 0.9063 0.9063 0.7546
0.7546 0.4658 0.5661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.77013264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27059167
PAW double counting = 34572.87359983 -33903.15475184
entropy T*S EENTRO = -0.02678809
eigenvalues EBANDS = -2582.60673055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83564557 eV
energy without entropy = -444.80885749 energy(sigma->0) = -444.82671621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2387554E-02 (-0.8271954E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1602424 magnetization
Broyden mixing:
rms(total) = 0.45491E-02 rms(broyden)= 0.44483E-02
rms(prec ) = 0.55463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
3.3512 2.5819 2.0817 1.1219 1.1219 0.9728 0.9728 0.8535 0.8535 0.7505
0.7505 0.7779 0.4658 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.87013523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28750969
PAW double counting = 34573.40142934 -33903.69159089
entropy T*S EENTRO = -0.02568152
eigenvalues EBANDS = -2582.51813054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83803313 eV
energy without entropy = -444.81235161 energy(sigma->0) = -444.82947262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1495396E-02 (-0.3236010E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1582938 magnetization
Broyden mixing:
rms(total) = 0.75677E-02 rms(broyden)= 0.75531E-02
rms(prec ) = 0.85042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
3.5817 2.5485 1.7608 1.3193 1.3193 0.9667 0.9667 0.7473 0.7473 0.9931
0.8779 0.8779 0.4665 0.6617 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.92580931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29878362
PAW double counting = 34573.02827033 -33903.32165999
entropy T*S EENTRO = -0.02525198
eigenvalues EBANDS = -2582.47242722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83952853 eV
energy without entropy = -444.81427655 energy(sigma->0) = -444.83111120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5329788E-03 (-0.1826522E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1603191 magnetization
Broyden mixing:
rms(total) = 0.23667E-02 rms(broyden)= 0.23282E-02
rms(prec ) = 0.28089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
4.1311 2.6383 2.3288 1.3822 1.3822 0.9526 0.9526 0.7500 0.7500 0.9659
0.9659 0.8570 0.8570 0.8430 0.4663 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.86334179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29898437
PAW double counting = 34572.89928597 -33903.18930457
entropy T*S EENTRO = -0.02604454
eigenvalues EBANDS = -2582.53820697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84006150 eV
energy without entropy = -444.81401696 energy(sigma->0) = -444.83137999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8032391E-03 (-0.1791262E-04)
number of electron 325.9999885 magnetization
augmentation part 9.1611280 magnetization
Broyden mixing:
rms(total) = 0.18226E-02 rms(broyden)= 0.18200E-02
rms(prec ) = 0.20642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
4.8779 2.7525 2.4951 1.2963 1.2963 0.9690 0.9690 1.1526 1.1526 0.7493
0.7493 0.8289 0.8289 0.8961 0.8961 0.4664 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.60682716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29542794
PAW double counting = 34573.67668521 -33903.96620492
entropy T*S EENTRO = -0.02604353
eigenvalues EBANDS = -2582.79246832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84086474 eV
energy without entropy = -444.81482121 energy(sigma->0) = -444.83218356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2969587E-03 (-0.8169836E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1622888 magnetization
Broyden mixing:
rms(total) = 0.38869E-02 rms(broyden)= 0.38782E-02
rms(prec ) = 0.44982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
4.9042 2.8418 2.5483 1.3363 1.3363 1.2185 1.2185 0.9761 0.9761 0.8830
0.8830 0.7552 0.7552 0.7690 0.7690 0.4664 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.42738759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29200048
PAW double counting = 34574.26492819 -33904.55424285
entropy T*S EENTRO = -0.02641657
eigenvalues EBANDS = -2582.96860940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84116170 eV
energy without entropy = -444.81474513 energy(sigma->0) = -444.83235618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3835798E-04 (-0.2280782E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1612003 magnetization
Broyden mixing:
rms(total) = 0.67209E-03 rms(broyden)= 0.61858E-03
rms(prec ) = 0.71267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
6.2249 3.0704 2.5474 1.6697 1.6697 0.9732 0.9732 1.1548 1.1548 0.9961
0.9961 0.7519 0.7519 0.8314 0.8314 0.8475 0.4664 0.6960 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.34356682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29203557
PAW double counting = 34575.20113220 -33905.49034058
entropy T*S EENTRO = -0.02594022
eigenvalues EBANDS = -2583.05308624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84120006 eV
energy without entropy = -444.81525984 energy(sigma->0) = -444.83255332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8695465E-04 (-0.2089751E-05)
number of electron 325.9999885 magnetization
augmentation part 9.1604764 magnetization
Broyden mixing:
rms(total) = 0.16152E-02 rms(broyden)= 0.16065E-02
rms(prec ) = 0.18458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
6.9501 3.0725 2.5147 1.7656 1.7656 1.1927 1.1927 0.9836 0.9836 1.1279
0.8169 0.8169 0.7499 0.7499 0.9817 0.8942 0.8942 0.4664 0.7269 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.23052607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29180606
PAW double counting = 34575.92531778 -33906.21450976
entropy T*S EENTRO = -0.02575540
eigenvalues EBANDS = -2583.16618565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84128701 eV
energy without entropy = -444.81553161 energy(sigma->0) = -444.83270188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2033310E-04 (-0.5098247E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1610322 magnetization
Broyden mixing:
rms(total) = 0.26757E-03 rms(broyden)= 0.24859E-03
rms(prec ) = 0.30114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
7.1525 3.0696 2.4775 1.9929 1.9929 0.9941 0.9941 1.1322 1.1322 1.1566
1.1566 0.7510 0.7510 0.8174 0.8174 0.9130 0.9130 0.4664 0.7482 0.7482
0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.16232376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29023480
PAW double counting = 34574.77678730 -33905.06546517
entropy T*S EENTRO = -0.02596462
eigenvalues EBANDS = -2583.23314193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84130735 eV
energy without entropy = -444.81534273 energy(sigma->0) = -444.83265247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1580073E-04 (-0.3245047E-06)
number of electron 325.9999885 magnetization
augmentation part 9.1611113 magnetization
Broyden mixing:
rms(total) = 0.21503E-03 rms(broyden)= 0.21472E-03
rms(prec ) = 0.24478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
7.4108 3.0560 2.4831 2.4831 1.4545 1.2211 1.2211 1.2376 1.2376 0.9946
0.9946 0.7510 0.7510 0.8095 0.8095 0.9029 0.9029 0.8872 0.8872 0.4664
0.7464 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.10888554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28981548
PAW double counting = 34574.33355754 -33904.62194544
entropy T*S EENTRO = -0.02594928
eigenvalues EBANDS = -2583.28648195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84132315 eV
energy without entropy = -444.81537387 energy(sigma->0) = -444.83267339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8549418E-05 (-0.6935479E-07)
number of electron 325.9999885 magnetization
augmentation part 9.1611113 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23052.69669183
-Hartree energ DENC = -37756.08414757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29014820
PAW double counting = 34574.64006991 -33904.92856902
entropy T*S EENTRO = -0.02592913
eigenvalues EBANDS = -2583.31147013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84133170 eV
energy without entropy = -444.81540257 energy(sigma->0) = -444.83268866
--------------------------------------------------------------------------------------------------------
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 -89.7107 7 -89.3944 8 -89.8419 9 -89.3951 10 -89.8349
11 -91.4066 12 -89.4620 13 -89.5049 14 -89.4728 15 -89.5553
16 -89.6832 17 -89.7186 18 -89.4763 19 -89.8291 20 -89.4885
21 -89.8382 22 -89.4832 23 -89.5435 24 -89.4853 25 -89.4897
26 -89.8990 27 -89.6954 28 -89.3522 29 -89.8453 30 -89.3785
31 -89.8359 32 -89.4689 33 -89.5042 34 -89.4706 35 -89.5526
36 -89.6161 37 -89.9045 38 -89.5240 39 -89.8280 40 -89.5452
41 -89.8409 42 -91.3318 43 -76.8136 44 -76.5700 45 -76.6363
46 -76.6395 47 -76.4635 48 -76.4899 49 -76.6376 50 -76.6383
51 -76.4825 52 -76.5164 53 -76.6318 54 -76.6372 55 -76.5503
56 -76.8392 57 -76.6386 58 -76.6342 59 -39.7897 60 -39.9417
61 -39.9732 62 -39.7039 63 -40.7417 64 -39.9698 65 -39.9460
66 -40.5222 67 -39.6812 68 -39.9505 69 -39.9695 70 -39.7684
71 -39.9724 72 -39.9407 73 -37.8713 74 -70.6014 75 -81.3839
76 -81.1788 77 -81.0904 78 -81.7557 79 -78.1946 80 -80.6296
E-fermi : -0.3567 XC(G=0): -5.5342 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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204 3.5416 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -25.2908 2.00000
4 -25.0967 2.00000
5 -24.0015 2.00000
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22 -20.3172 2.00000
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24 -11.5133 2.00000
25 -11.4970 2.00000
26 -10.9940 2.00000
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28 -10.8888 2.00000
29 -10.6388 2.00000
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31 -10.5209 2.00000
32 -10.4916 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29121.50447-34608.39473 28539.52125 138.81014 -44.63445 -38.21960
Hartree 33548.57583-28325.98637 32533.36944 65.47352 -10.23241 -8.52682
E(xc) -1327.87246 -1328.95714 -1326.82902 0.21529 -0.03571 -0.12131
Local -66931.58935 58670.84541-65300.40762 -200.02175 40.91787 37.75102
n-local 898.09486 907.70181 906.58685 2.23440 -3.31929 0.56972
augment -23.84841 -20.63552 -23.81276 -0.88672 1.60813 2.09282
Kinetic 4567.79708 4538.44826 4503.69706 -6.18899 15.91647 6.54037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7813182 -22.4216184 -23.3181592 -0.3641016 0.2206230 0.0861997
in kB -2.1186891 -17.0798291 -17.7627755 -0.2773570 0.1680612 0.0656633
external PRESSURE = -12.3204312 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.845E+00 -.469E+01 0.107E-04 -.839E-04 0.887E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.829E+00 0.465E+01 -.166E-04 0.982E-04 -.298E-04
0.126E+02 -.691E+02 -.472E+01 -.126E+02 0.676E+02 0.447E+01 -.406E+00 0.464E+01 0.115E+01 0.309E-03 -.535E-03 -.362E-03
0.413E+02 -.466E+03 -.691E+02 -.472E+02 0.471E+03 0.769E+02 0.627E+01 -.409E+01 -.812E+01 0.175E-02 0.999E-03 -.206E-02
-.210E+03 -.767E+03 -.902E+02 0.253E+03 0.782E+03 0.834E+02 -.438E+02 -.151E+02 0.679E+01 -.288E-02 -.917E-03 -.177E-02
0.310E+02 -.766E+03 0.356E+03 -.265E+02 0.782E+03 -.402E+03 -.473E+01 -.161E+02 0.467E+02 0.209E-02 -.153E-03 0.293E-02
0.552E+02 -.787E+03 -.328E+03 -.683E+02 0.803E+03 0.371E+03 0.132E+02 -.165E+02 -.439E+02 -.107E-02 -.930E-03 -.287E-02
0.172E+03 -.752E+03 0.209E+02 -.210E+03 0.764E+03 -.860E+01 0.383E+02 -.116E+02 -.126E+02 0.271E-02 -.885E-03 0.577E-03
0.583E+02 -.831E+03 -.899E+02 -.615E+02 0.870E+03 0.985E+02 0.322E+01 -.415E+02 -.907E+01 0.105E-02 -.342E-02 -.173E-02
-.198E+03 -.872E+03 0.262E+03 0.210E+03 0.887E+03 -.278E+03 -.122E+02 -.162E+02 0.164E+02 -.389E-02 -.432E-02 0.463E-02
-----------------------------------------------------------------------------------------------
-.677E+02 0.278E+02 0.245E+02 -.568E-13 -.227E-12 0.000E+00 0.678E+02 -.279E+02 -.245E+02 0.798E-03 0.164E-01 -.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50318 7.78332 0.68362 -0.000744 0.003610 0.016442
6.50745 9.75503 4.81768 -0.006806 0.000217 -0.058299
0.75534 7.77868 2.08791 0.000484 -0.001122 -0.016575
0.75608 9.70756 3.44278 -0.000265 0.003872 0.049422
6.56762 13.71668 4.73106 -0.085183 -0.205547 -0.101171
0.78867 13.60886 3.32663 0.019512 0.048087 0.079025
6.49525 11.61552 0.71765 0.063259 -0.015385 -0.011040
6.47598 5.81207 4.78988 0.002923 -0.007944 0.017701
0.76074 11.61011 2.08132 0.011889 0.010179 -0.045242
0.72752 5.79279 3.40383 0.000921 -0.007021 -0.017357
2.50693 16.65086 5.66138 -0.463019 -0.478515 -0.483686
6.50596 7.79576 6.12067 0.001718 -0.003486 0.022392
6.50770 9.72457 10.17801 0.000895 -0.019735 -0.056904
0.75685 7.81236 7.52062 0.002929 -0.016368 -0.030701
0.76421 9.79191 8.80621 -0.002724 -0.001299 0.093152
6.50077 13.60187 10.28420 0.160937 0.112331 -0.066546
0.75763 13.73187 8.93481 0.109908 -0.445832 0.064734
6.51728 11.75146 6.08946 0.000148 0.017762 0.030784
6.47634 5.79209 10.21393 -0.000357 -0.006235 0.017406
0.76111 11.76607 7.48831 -0.001591 0.317959 0.135836
0.72963 5.81702 8.83282 -0.000358 -0.018417 -0.011597
2.67174 7.78311 0.68443 0.004912 0.001919 0.014779
2.67695 9.74547 4.80972 0.003507 0.043431 -0.047846
4.58794 7.78637 2.08801 -0.000004 -0.004475 -0.009183
4.59556 9.71418 3.44594 0.003192 -0.043076 0.061462
2.70690 13.66207 4.69063 0.075734 -0.058740 -0.032598
4.64922 13.65019 3.35488 -0.026628 0.051574 0.071868
2.69588 11.61433 0.73179 -0.037933 -0.008775 0.000742
2.64388 5.80566 4.78772 -0.001695 0.000383 0.021656
4.60383 11.63597 2.12125 -0.003777 -0.018330 -0.105643
4.56030 5.79869 3.40437 0.001045 0.000255 -0.021165
2.67003 7.78922 6.12016 0.003875 0.004849 0.013873
2.68168 9.72646 10.18309 -0.000954 0.000697 -0.046354
4.58804 7.80194 7.51282 0.001097 0.004962 -0.016945
4.59416 9.77727 8.80206 -0.001682 0.010646 0.060879
2.68219 13.59414 10.29989 -0.197925 0.001830 0.035852
4.57998 13.67367 8.93575 -0.076230 -0.015447 -0.118156
2.68486 11.73214 6.10305 -0.039020 0.112699 0.021630
2.64463 5.79203 10.21540 0.001189 -0.006598 0.019383
4.60327 11.76440 7.49389 -0.003459 0.009053 0.001681
4.55999 5.81098 8.83226 -0.000116 -0.010821 -0.014637
4.64577 16.71158 8.03079 0.282722 -0.110025 0.134394
2.72777 15.04845 5.62524 -0.239373 -0.113770 0.098240
0.85791 14.93597 2.28851 0.027105 0.027180 0.051669
2.55983 4.50547 5.86256 0.005497 0.005177 -0.009688
0.64180 4.48336 2.33998 0.006588 0.001620 0.011746
2.77986 14.91678 0.50246 0.085005 0.015797 -0.033905
0.99095 15.21524 8.26176 0.867242 -0.393936 0.289929
2.55864 4.48565 0.44562 0.005539 0.002668 -0.012632
0.64442 4.53069 7.74155 0.006185 -0.001623 0.012320
6.55376 15.04139 5.73380 -0.136572 -0.063854 0.074693
4.70412 14.95475 2.29056 0.050627 -0.007098 0.049582
6.39007 4.51352 5.86651 0.006128 0.000967 -0.008679
4.47605 4.49009 2.33935 0.005370 0.003418 0.013206
6.60820 14.93315 0.47757 -0.012648 0.016183 -0.031905
4.53073 15.09138 8.04722 0.039188 0.263134 -0.003055
6.39107 4.48639 0.44477 0.006003 0.003712 -0.013299
4.47465 4.52217 7.74408 0.006311 0.000072 0.012226
0.09620 15.03283 1.63367 -0.040910 -0.024768 -0.024172
7.15108 4.43048 6.51839 -0.000410 0.009848 -0.000920
1.40137 4.39477 1.68883 -0.002215 0.009079 0.000778
2.01244 15.03250 1.14674 -0.019590 -0.011965 0.014979
0.37483 15.80425 7.83257 -0.845985 0.412830 -0.283415
7.15011 4.39794 1.09674 -0.001926 0.008176 -0.001618
1.40711 4.44029 7.09278 -0.001116 0.006947 -0.000597
7.24485 15.72622 5.67883 0.024051 0.122473 -0.111669
3.93793 15.04318 1.63593 -0.050352 -0.029899 0.020248
3.31965 4.42074 6.51515 0.001556 0.012710 -0.002054
5.23485 4.40038 1.68737 -0.001421 0.012171 0.002912
5.84808 15.03525 1.13167 -0.074647 0.043153 0.078176
3.31820 4.39826 1.09687 -0.001957 0.009706 0.000339
5.23674 4.43613 7.09375 -0.000683 0.006870 0.000541
3.34730 18.95800 7.05417 -0.402788 3.132846 0.903007
3.63904 17.36398 6.74461 0.326358 0.805826 -0.312698
6.17084 17.15760 7.80203 -0.425267 -0.042702 0.049415
2.62458 17.15898 4.15607 -0.254042 0.167400 0.310062
4.20578 17.24674 9.48044 0.069446 0.001571 -0.701787
0.95370 16.93074 6.13378 0.960690 0.063984 -0.372831
3.25509 19.98896 7.29673 0.100329 -2.809387 -0.512689
4.43148 18.30752 5.61543 0.110357 -0.919637 0.770096
-----------------------------------------------------------------------------------
total drift: 0.036517 -0.025297 -0.006129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.8413316977 eV
energy without entropy= -444.8154025712 energy(sigma->0) = -444.83268866
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 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 0.934 0.467 2.025
12 0.724 0.928 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 0.166 1.786
18 0.724 0.924 0.056 1.705
19 0.706 0.917 0.148 1.772
20 0.725 0.914 0.055 1.694
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.911 0.155 1.772
27 0.708 0.924 0.151 1.784
28 0.724 0.943 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.724 0.942 0.060 1.727
31 0.706 0.916 0.148 1.770
32 0.724 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 0.931 0.151 1.791
37 0.705 0.914 0.155 1.774
38 0.723 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.723 0.920 0.056 1.698
41 0.706 0.915 0.148 1.770
42 0.618 0.929 0.466 2.013
43 1.237 2.971 0.005 4.213
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 1.240 2.967 0.010 4.217
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 2.935 0.009 4.192
56 1.237 2.964 0.005 4.206
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 0.154 0.006 0.000 0.161
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 0.116 0.005 0.000 0.120
74 0.998 2.042 0.010 3.050
75 1.474 3.747 0.005 5.226
76 1.476 3.745 0.006 5.227
77 1.476 3.738 0.006 5.220
78 1.473 3.743 0.005 5.220
79 1.473 3.706 0.005 5.184
80 1.501 3.587 0.004 5.092
--------------------------------------------------
tot 61.78 110.29 4.95 177.03
total amount of memory used by VASP MPI-rank0 810256. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9241. 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): 800.664
User time (sec): 798.988
System time (sec): 1.676
Elapsed time (sec): 800.732
Maximum memory used (kb): 1575588.
Average memory used (kb): N/A
Minor page faults: 168927
Major page faults: 0
Voluntary context switches: 8958