./iterations/neb0_image06_iter59_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 21:24:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.850 0.385 0.445- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 9 2.35 5 2.35 26 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.320 0.656 0.522- 76 1.58 43 1.60 78 1.61 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.36 7 2.37
17 0.107 0.542 0.828- 48 1.68 36 2.33 16 2.34 20 2.40
18 0.851 0.463 0.564- 2 2.37 20 2.37 40 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.386 0.444- 4 2.35 32 2.35 25 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.354 0.538 0.430- 43 1.69 6 2.35 27 2.36 38 2.38
27 0.609 0.538 0.308- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.36 34 2.36 40 2.37
36 0.353 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.599 0.539 0.824- 56 1.67 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.37 18 2.37 35 2.37 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.58 75 1.58 56 1.61 74 1.78
43 0.349 0.593 0.517- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.601 0.763- 63 0.97 17 1.68
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.858 0.592 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.02 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.01 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.61 37 1.67
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.045 0.619 0.725- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.933 0.622 0.515- 51 0.98
67 0.513 0.594 0.153- 52 1.02
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.01
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.755 0.658- 79 0.99
74 0.478 0.686 0.614- 80 1.46 11 1.75 42 1.78
75 0.793 0.679 0.716- 42 1.58
76 0.319 0.682 0.390- 11 1.58
77 0.530 0.684 0.862- 42 1.58
78 0.128 0.669 0.574- 11 1.61
79 0.427 0.794 0.669- 73 0.99
80 0.614 0.696 0.522- 74 1.46
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)
0.849313330 0.307775140 0.063234530
0.849781720 0.385193870 0.444513430
0.099353620 0.307634990 0.192709500
0.099350060 0.383660730 0.318448040
0.856362610 0.539796400 0.437204850
0.101631680 0.537175120 0.306999940
0.851248260 0.459154060 0.064278900
0.845404380 0.229837820 0.442106380
0.099329120 0.458567210 0.192415620
0.095299910 0.229147410 0.314097640
0.319696050 0.655507530 0.521944240
0.849601610 0.308052690 0.565238540
0.850184710 0.384253150 0.938362400
0.099705730 0.309284480 0.693928830
0.100153370 0.387699490 0.812160420
0.852136260 0.538366790 0.947545220
0.106926280 0.541741690 0.828317120
0.851162110 0.463401730 0.563756660
0.845451420 0.229098840 0.942474670
0.099858620 0.466625750 0.693347280
0.095682860 0.230254550 0.814946500
0.349173900 0.307665360 0.063192400
0.349188040 0.385723380 0.444312010
0.599114860 0.307955960 0.192869740
0.599905480 0.384125050 0.318653220
0.354418240 0.537822150 0.430067280
0.609328170 0.538176030 0.308338250
0.351822720 0.457908070 0.068983370
0.345272800 0.229921900 0.441958230
0.603626710 0.459125430 0.192692580
0.595345830 0.229377440 0.314202180
0.348929950 0.308381930 0.564427360
0.349491600 0.384174790 0.939264030
0.598874310 0.308450710 0.693149350
0.599313660 0.386235860 0.812813470
0.353348910 0.535967770 0.953683540
0.598979270 0.539436790 0.823816940
0.348893000 0.463307890 0.564400460
0.345555440 0.229061580 0.942631060
0.599988720 0.464116130 0.691303240
0.595357660 0.229802030 0.814791100
0.599755740 0.658889580 0.738023870
0.348619720 0.593101080 0.516670770
0.110528250 0.590196850 0.212311900
0.334768710 0.178331800 0.540590700
0.084411170 0.177264810 0.216244740
0.365264270 0.589162010 0.047279420
0.143142900 0.601114460 0.763218770
0.334535050 0.177351410 0.040873680
0.084765650 0.179307890 0.714504220
0.857986430 0.591577000 0.533596250
0.613584480 0.591250790 0.213935560
0.834528300 0.178288300 0.540849710
0.584729680 0.177582140 0.216099170
0.859934620 0.590613240 0.044284840
0.592609840 0.595355220 0.742751510
0.834600630 0.177364510 0.040687890
0.584709980 0.178709320 0.714796750
0.011704190 0.593153630 0.150726750
0.933561560 0.175305230 0.601353780
0.183224040 0.173919650 0.155788540
0.263963900 0.593906990 0.105778440
0.044536910 0.618561040 0.724760940
0.933470040 0.174029140 0.101113930
0.184065570 0.175848090 0.654331880
0.933321890 0.621755780 0.515089010
0.513313480 0.593743890 0.153002800
0.433807590 0.175018090 0.600952890
0.683589050 0.174269470 0.155649950
0.760954750 0.594253230 0.105483740
0.433387610 0.174098290 0.101334540
0.683883470 0.175488160 0.654420880
0.428708350 0.755294410 0.657791270
0.478421210 0.686297950 0.613856440
0.792846400 0.679187460 0.715847700
0.318514990 0.682338830 0.389878760
0.529762680 0.684059060 0.862028030
0.128498260 0.668974750 0.573989140
0.426722810 0.794133700 0.668593440
0.613745540 0.696371320 0.522178130
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)
0.84931333 0.30777514 0.06323453
0.84978172 0.38519387 0.44451343
0.09935362 0.30763499 0.19270950
0.09935006 0.38366073 0.31844804
0.85636261 0.53979640 0.43720485
0.10163168 0.53717512 0.30699994
0.85124826 0.45915406 0.06427890
0.84540438 0.22983782 0.44210638
0.09932912 0.45856721 0.19241562
0.09529991 0.22914741 0.31409764
0.31969605 0.65550753 0.52194424
0.84960161 0.30805269 0.56523854
0.85018471 0.38425315 0.93836240
0.09970573 0.30928448 0.69392883
0.10015337 0.38769949 0.81216042
0.85213626 0.53836679 0.94754522
0.10692628 0.54174169 0.82831712
0.85116211 0.46340173 0.56375666
0.84545142 0.22909884 0.94247467
0.09985862 0.46662575 0.69334728
0.09568286 0.23025455 0.81494650
0.34917390 0.30766536 0.06319240
0.34918804 0.38572338 0.44431201
0.59911486 0.30795596 0.19286974
0.59990548 0.38412505 0.31865322
0.35441824 0.53782215 0.43006728
0.60932817 0.53817603 0.30833825
0.35182272 0.45790807 0.06898337
0.34527280 0.22992190 0.44195823
0.60362671 0.45912543 0.19269258
0.59534583 0.22937744 0.31420218
0.34892995 0.30838193 0.56442736
0.34949160 0.38417479 0.93926403
0.59887431 0.30845071 0.69314935
0.59931366 0.38623586 0.81281347
0.35334891 0.53596777 0.95368354
0.59897927 0.53943679 0.82381694
0.34889300 0.46330789 0.56440046
0.34555544 0.22906158 0.94263106
0.59998872 0.46411613 0.69130324
0.59535766 0.22980203 0.81479110
0.59975574 0.65888958 0.73802387
0.34861972 0.59310108 0.51667077
0.11052825 0.59019685 0.21231190
0.33476871 0.17833180 0.54059070
0.08441117 0.17726481 0.21624474
0.36526427 0.58916201 0.04727942
0.14314290 0.60111446 0.76321877
0.33453505 0.17735141 0.04087368
0.08476565 0.17930789 0.71450422
0.85798643 0.59157700 0.53359625
0.61358448 0.59125079 0.21393556
0.83452830 0.17828830 0.54084971
0.58472968 0.17758214 0.21609917
0.85993462 0.59061324 0.04428484
0.59260984 0.59535522 0.74275151
0.83460063 0.17736451 0.04068789
0.58470998 0.17870932 0.71479675
0.01170419 0.59315363 0.15072675
0.93356156 0.17530523 0.60135378
0.18322404 0.17391965 0.15578854
0.26396390 0.59390699 0.10577844
0.04453691 0.61856104 0.72476094
0.93347004 0.17402914 0.10111393
0.18406557 0.17584809 0.65433188
0.93332189 0.62175578 0.51508901
0.51331348 0.59374389 0.15300280
0.43380759 0.17501809 0.60095289
0.68358905 0.17426947 0.15564995
0.76095475 0.59425323 0.10548374
0.43338761 0.17409829 0.10133454
0.68388347 0.17548816 0.65442088
0.42870835 0.75529441 0.65779127
0.47842121 0.68629795 0.61385644
0.79284640 0.67918746 0.71584770
0.31851499 0.68233883 0.38987876
0.52976268 0.68405906 0.86202803
0.12849826 0.66897475 0.57398914
0.42672281 0.79413370 0.66859344
0.61374554 0.69637132 0.52217813
position of ions in cartesian coordinates (Angst):
6.50837298 7.79477475 0.68528904
6.51196230 9.75549699 4.81730761
0.76135673 7.79122528 2.08844296
0.76132944 9.71666838 3.45110421
6.56239232 13.67099159 4.73810263
0.77881373 13.60460452 3.32703817
6.52320054 11.62862755 0.69660715
6.47841830 5.82091860 4.79122179
0.76116898 11.61376487 2.08525810
0.73029274 5.80343314 3.40395779
2.44986280 16.60151481 5.65644543
6.51058210 7.80180404 6.12563702
6.51505045 9.73167213 10.16927730
0.76405498 7.83300060 7.52028715
0.76748529 9.81895482 8.80159363
6.53000537 13.63478500 10.26879391
0.81938678 13.72025839 8.97668799
6.52254037 11.73620489 6.10957750
6.47877878 5.80220304 10.21384304
0.76522659 11.81785707 7.51398474
0.73322732 5.83147278 8.83178711
2.67575451 7.79199444 0.68483247
2.67586287 9.76890747 4.81512477
4.59107708 7.79935423 2.09017952
4.59713568 9.72842784 3.45332779
2.71594241 13.62099134 4.66075093
4.66934270 13.62995377 3.34154178
2.69605269 11.59707136 0.74759072
2.64585999 5.82304802 4.78961625
4.62565184 11.62790247 2.08825959
4.56219463 5.80925892 3.40509072
2.67388510 7.81014244 6.11684605
2.67818908 9.72968757 10.17904850
4.58923372 7.81188437 7.51183972
4.59260051 9.78188664 8.80867091
2.70774803 13.57402694 10.33531648
4.59003804 13.66188403 8.92791837
2.67360195 11.73382828 6.11655453
2.64802589 5.80125939 10.21553788
4.59777356 11.75429793 7.49183295
4.56228528 5.82001217 8.83010300
4.59598821 16.68716928 7.99815657
2.67150778 15.02099657 5.59929547
0.84698903 14.94744346 2.30087926
2.56536610 4.51646683 5.85852197
0.64685124 4.48944403 2.34350047
2.79905663 14.92123490 0.51237937
1.09691836 15.22394504 8.27120025
2.56357554 4.49163728 0.44295870
0.64956765 4.54118748 7.74326800
6.57483581 14.98239742 5.78272130
4.70195923 14.97413576 2.31847529
6.39507382 4.51536514 5.86132893
4.48084201 4.49748079 2.34192289
6.58976499 14.95798904 0.47992633
4.54122846 15.07808537 8.04939123
6.39562809 4.49196905 0.44094524
4.48069105 4.52602798 7.74643823
0.08969038 15.02232746 1.63346498
7.15397559 4.43981532 6.51702727
1.40406414 4.40472384 1.68832091
2.02278176 15.04140721 1.14634846
0.34129080 15.66580061 7.85442274
7.15327426 4.40749681 1.09579795
1.41051287 4.45356390 7.09116471
7.15213898 15.74671124 5.58215352
3.93357253 15.03727651 1.65813112
3.32431094 4.43254315 6.51268272
5.23841125 4.41358345 1.68681898
5.83127234 15.05017615 1.14315472
3.32109259 4.40924811 1.09818876
5.24066742 4.44444824 7.09212923
3.28523496 19.12873729 7.12865502
3.66618957 17.38131914 6.65252184
6.07566125 17.20123745 7.75782765
2.44081222 17.28104968 4.22521749
4.05962439 17.32461657 9.34202189
0.98469502 16.94258831 6.22046955
3.27001957 20.11238891 7.24572094
4.70319345 17.63643932 5.65898016
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101751E+04 (-0.1160461E+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 = 23480.81124764
-Hartree energ DENC = -37656.43672392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44080047
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01920600
eigenvalues EBANDS = -533.13224114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.75122994 eV
energy without entropy = 2101.77043594 energy(sigma->0) = 2101.75763194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239951E+04 (-0.2152023E+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 = 23480.81124764
-Hartree energ DENC = -37656.43672392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44080047
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00549558
eigenvalues EBANDS = -2773.10813283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.19996017 eV
energy without entropy = -138.20545575 energy(sigma->0) = -138.20179203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3241980E+03 (-0.3210075E+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 = 23480.81124764
-Hartree energ DENC = -37656.43672392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44080047
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326091
eigenvalues EBANDS = -3097.30386340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.39792540 eV
energy without entropy = -462.40118632 energy(sigma->0) = -462.39901237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1241783E+02 (-0.1235792E+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 = 23480.81124764
-Hartree energ DENC = -37656.43672392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44080047
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340893
eigenvalues EBANDS = -3109.72183823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.81575222 eV
energy without entropy = -474.81916114 energy(sigma->0) = -474.81688853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4629947E+00 (-0.4624916E+00)
number of electron 326.0000024 magnetization
augmentation part 11.8172453 magnetization
Broyden mixing:
rms(total) = 0.42188E+01 rms(broyden)= 0.42146E+01
rms(prec ) = 0.43726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -37656.43672392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44080047
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341576
eigenvalues EBANDS = -3110.18483974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.27874689 eV
energy without entropy = -475.28216265 energy(sigma->0) = -475.27988548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926301E+02 (-0.1258319E+02)
number of electron 326.0000015 magnetization
augmentation part 9.4757449 magnetization
Broyden mixing:
rms(total) = 0.24865E+01 rms(broyden)= 0.24856E+01
rms(prec ) = 0.25131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38048.73961785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29907377
PAW double counting = 19920.33031034 -19250.87560144
entropy T*S EENTRO = 0.00378302
eigenvalues EBANDS = -2707.72680932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01573963 eV
energy without entropy = -446.01952266 energy(sigma->0) = -446.01700064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1625861E+00 (-0.1589090E+01)
number of electron 326.0000015 magnetization
augmentation part 8.9209522 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
1.1977 1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38117.25308601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17612730
PAW double counting = 28316.50147177 -27647.07769021
entropy T*S EENTRO = 0.00326994
eigenvalues EBANDS = -2645.22154036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17832572 eV
energy without entropy = -446.18159566 energy(sigma->0) = -446.17941570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5033748E+00 (-0.1831088E+00)
number of electron 326.0000015 magnetization
augmentation part 9.1465012 magnetization
Broyden mixing:
rms(total) = 0.44919E+00 rms(broyden)= 0.44915E+00
rms(prec ) = 0.46261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
1.0398 1.0398 2.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38131.79216468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08516640
PAW double counting = 31672.59939587 -31002.94449161
entropy T*S EENTRO = 0.00314663
eigenvalues EBANDS = -2632.31912539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67495095 eV
energy without entropy = -445.67809758 energy(sigma->0) = -445.67599982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5179455E-01 (-0.5157105E-01)
number of electron 326.0000015 magnetization
augmentation part 9.2027490 magnetization
Broyden mixing:
rms(total) = 0.83997E-01 rms(broyden)= 0.83965E-01
rms(prec ) = 0.89299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
2.5026 1.0931 1.0931 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38179.05452816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25882941
PAW double counting = 34748.64517701 -34079.22212285
entropy T*S EENTRO = 0.00316748
eigenvalues EBANDS = -2588.94680114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62315640 eV
energy without entropy = -445.62632388 energy(sigma->0) = -445.62421222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9199987E-02 (-0.1288433E-01)
number of electron 326.0000015 magnetization
augmentation part 9.1592385 magnetization
Broyden mixing:
rms(total) = 0.50420E-01 rms(broyden)= 0.50378E-01
rms(prec ) = 0.54072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.3889 1.7601 0.9955 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38189.82289754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00290289
PAW double counting = 35125.22230334 -34455.75645365
entropy T*S EENTRO = 0.00316002
eigenvalues EBANDS = -2578.97449329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63235638 eV
energy without entropy = -445.63551641 energy(sigma->0) = -445.63340973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4272746E-02 (-0.2069457E-02)
number of electron 326.0000015 magnetization
augmentation part 9.1745472 magnetization
Broyden mixing:
rms(total) = 0.18363E-01 rms(broyden)= 0.18346E-01
rms(prec ) = 0.22101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.5323 1.9696 1.1223 0.9789 1.0484 1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38188.59456575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85971385
PAW double counting = 34970.23818073 -34300.64816746
entropy T*S EENTRO = 0.00314745
eigenvalues EBANDS = -2580.18805980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63662913 eV
energy without entropy = -445.63977658 energy(sigma->0) = -445.63767828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2429308E-02 (-0.5829189E-03)
number of electron 326.0000015 magnetization
augmentation part 9.1771170 magnetization
Broyden mixing:
rms(total) = 0.11338E-01 rms(broyden)= 0.11333E-01
rms(prec ) = 0.14537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.7840 2.4411 0.9496 1.1079 1.1079 1.0471 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38191.38814986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03513212
PAW double counting = 34978.30835015 -34308.72000104
entropy T*S EENTRO = 0.00314631
eigenvalues EBANDS = -2577.57065796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63905844 eV
energy without entropy = -445.64220475 energy(sigma->0) = -445.64010721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2422424E-02 (-0.3323630E-03)
number of electron 326.0000015 magnetization
augmentation part 9.1705205 magnetization
Broyden mixing:
rms(total) = 0.67725E-02 rms(broyden)= 0.67649E-02
rms(prec ) = 0.91040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
2.6936 2.3146 1.0560 1.0560 1.0921 1.0921 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.36134343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14084148
PAW double counting = 34963.91367590 -34294.31982505
entropy T*S EENTRO = 0.00314263
eigenvalues EBANDS = -2575.71109423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64148086 eV
energy without entropy = -445.64462350 energy(sigma->0) = -445.64252841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8751678E-03 (-0.5268018E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1731020 magnetization
Broyden mixing:
rms(total) = 0.48228E-02 rms(broyden)= 0.48205E-02
rms(prec ) = 0.72567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
2.7812 2.1531 1.7298 1.0256 1.0256 1.1221 1.1221 0.9676 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.19883857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13220951
PAW double counting = 34956.74734035 -34287.15528695
entropy T*S EENTRO = 0.00314267
eigenvalues EBANDS = -2575.86404489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64235603 eV
energy without entropy = -445.64549870 energy(sigma->0) = -445.64340359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2048821E-02 (-0.4690745E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1732008 magnetization
Broyden mixing:
rms(total) = 0.29411E-02 rms(broyden)= 0.29384E-02
rms(prec ) = 0.48118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
3.4167 2.3501 2.3501 0.9968 0.9968 1.0647 1.0647 1.1512 0.8615 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.63568482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15961094
PAW double counting = 34947.27015722 -34277.68937513
entropy T*S EENTRO = 0.00314247
eigenvalues EBANDS = -2575.44537738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64440485 eV
energy without entropy = -445.64754732 energy(sigma->0) = -445.64545234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2317864E-02 (-0.4029041E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1738616 magnetization
Broyden mixing:
rms(total) = 0.26562E-02 rms(broyden)= 0.26549E-02
rms(prec ) = 0.33807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
3.9293 2.6191 2.3439 1.0111 1.0111 1.0693 1.0693 1.1181 1.1181 0.8293
0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.76098833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16737232
PAW double counting = 34935.74879254 -34266.16816134
entropy T*S EENTRO = 0.00314129
eigenvalues EBANDS = -2575.33000104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64672272 eV
energy without entropy = -445.64986400 energy(sigma->0) = -445.64776981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1087253E-02 (-0.2888389E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1754372 magnetization
Broyden mixing:
rms(total) = 0.19828E-02 rms(broyden)= 0.19808E-02
rms(prec ) = 0.23501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
4.3815 2.5859 2.4022 1.3487 1.3487 1.0053 1.0053 0.9976 0.9744 0.9744
0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.52157890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16172544
PAW double counting = 34940.24028491 -34270.65698541
entropy T*S EENTRO = 0.00314111
eigenvalues EBANDS = -2575.56751897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64780997 eV
energy without entropy = -445.65095108 energy(sigma->0) = -445.64885700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5105849E-03 (-0.1158947E-04)
number of electron 326.0000015 magnetization
augmentation part 9.1748110 magnetization
Broyden mixing:
rms(total) = 0.18020E-02 rms(broyden)= 0.18005E-02
rms(prec ) = 0.20045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
5.3845 2.7859 2.2532 2.2532 1.0063 1.0063 1.0131 1.0131 1.0399 1.0399
1.0630 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.37029562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16507034
PAW double counting = 34951.50020773 -34281.91779430
entropy T*S EENTRO = 0.00314124
eigenvalues EBANDS = -2575.72177180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64832055 eV
energy without entropy = -445.65146180 energy(sigma->0) = -445.64936763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2248631E-03 (-0.3937025E-05)
number of electron 326.0000015 magnetization
augmentation part 9.1744819 magnetization
Broyden mixing:
rms(total) = 0.12554E-02 rms(broyden)= 0.12551E-02
rms(prec ) = 0.13791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
6.4469 3.0014 2.3787 2.3787 1.0864 1.0864 0.9698 0.9698 1.0081 1.0081
1.0290 1.0290 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.18915357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16186459
PAW double counting = 34954.30678672 -34284.72423194
entropy T*S EENTRO = 0.00314141
eigenvalues EBANDS = -2575.90007447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64854542 eV
energy without entropy = -445.65168682 energy(sigma->0) = -445.64959255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9812916E-04 (-0.4238249E-05)
number of electron 326.0000015 magnetization
augmentation part 9.1745720 magnetization
Broyden mixing:
rms(total) = 0.59853E-03 rms(broyden)= 0.59724E-03
rms(prec ) = 0.68064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
6.5932 3.0154 2.3742 2.3742 1.0713 1.0713 1.0011 1.0011 1.0940 1.0940
0.9966 0.9966 0.9142 0.9142 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38193.02649827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15892297
PAW double counting = 34954.03419322 -34284.45088308
entropy T*S EENTRO = 0.00314156
eigenvalues EBANDS = -2576.06064179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64864355 eV
energy without entropy = -445.65178510 energy(sigma->0) = -445.64969073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3698022E-04 (-0.5579018E-06)
number of electron 326.0000015 magnetization
augmentation part 9.1744450 magnetization
Broyden mixing:
rms(total) = 0.44998E-03 rms(broyden)= 0.44987E-03
rms(prec ) = 0.52251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
6.9712 3.1125 2.4737 2.2815 1.3576 1.3576 1.0423 1.0423 0.9282 0.9282
1.0193 1.0193 0.9239 0.9239 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38192.96797671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15909257
PAW double counting = 34952.99783732 -34283.41469501
entropy T*S EENTRO = 0.00314153
eigenvalues EBANDS = -2576.11920207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64868053 eV
energy without entropy = -445.65182206 energy(sigma->0) = -445.64972770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4099733E-04 (-0.3160611E-06)
number of electron 326.0000015 magnetization
augmentation part 9.1744295 magnetization
Broyden mixing:
rms(total) = 0.29030E-03 rms(broyden)= 0.29022E-03
rms(prec ) = 0.34626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
7.4178 3.1796 2.5267 2.3839 1.9881 1.0589 1.0589 0.9876 0.9876 1.1751
1.1751 1.0397 1.0397 0.9418 0.9418 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38192.87292817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15855637
PAW double counting = 34952.00554576 -34282.42228067
entropy T*S EENTRO = 0.00314150
eigenvalues EBANDS = -2576.21387816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64872152 eV
energy without entropy = -445.65186303 energy(sigma->0) = -445.64976869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3112100E-04 (-0.2394688E-06)
number of electron 326.0000015 magnetization
augmentation part 9.1743946 magnetization
Broyden mixing:
rms(total) = 0.16738E-03 rms(broyden)= 0.16726E-03
rms(prec ) = 0.20289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
7.6751 3.7110 2.6832 2.2843 2.2843 1.0713 1.0713 1.2991 1.2991 0.9665
0.9665 1.0283 1.0283 1.0422 0.9429 0.9429 0.8202 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38192.78358994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15846395
PAW double counting = 34950.88781005 -34281.30475740
entropy T*S EENTRO = 0.00314146
eigenvalues EBANDS = -2576.30294261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64875264 eV
energy without entropy = -445.65189411 energy(sigma->0) = -445.64979980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1733548E-04 (-0.2537315E-06)
number of electron 326.0000015 magnetization
augmentation part 9.1743965 magnetization
Broyden mixing:
rms(total) = 0.13831E-03 rms(broyden)= 0.13812E-03
rms(prec ) = 0.15487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
7.8287 4.0944 2.8512 2.3468 2.3468 1.0845 1.0845 1.1915 1.1915 1.1509
1.1509 0.9941 0.9941 0.9722 0.9722 0.9156 0.9156 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38192.70879903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15775260
PAW double counting = 34950.54860030 -34280.96567777
entropy T*S EENTRO = 0.00314145
eigenvalues EBANDS = -2576.37690937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64876998 eV
energy without entropy = -445.65191142 energy(sigma->0) = -445.64981713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.6776500E-05 (-0.8555732E-07)
number of electron 326.0000015 magnetization
augmentation part 9.1743965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23480.81124764
-Hartree energ DENC = -38192.67510988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15754443
PAW double counting = 34950.42098232 -34280.83786096
entropy T*S EENTRO = 0.00314144
eigenvalues EBANDS = -2576.41059596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64877676 eV
energy without entropy = -445.65191819 energy(sigma->0) = -445.64982390
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2916 2 -89.3270 3 -89.2860 4 -89.3107 5 -89.6269
6 -89.5781 7 -89.2108 8 -89.6443 9 -89.2034 10 -89.6369
11 -91.4552 12 -89.2487 13 -89.2969 14 -89.2689 15 -89.3539
16 -89.5947 17 -89.5777 18 -89.3338 19 -89.6410 20 -89.3519
21 -89.6507 22 -89.2831 23 -89.3545 24 -89.2935 25 -89.3146
26 -89.8091 27 -89.5837 28 -89.1719 29 -89.6467 30 -89.2048
31 -89.6396 32 -89.2611 33 -89.3054 34 -89.2628 35 -89.3511
36 -89.5136 37 -89.8257 38 -89.3632 39 -89.6330 40 -89.3805
41 -89.6475 42 -91.3818 43 -76.9786 44 -76.4949 45 -76.4584
46 -76.4591 47 -76.4576 48 -76.3686 49 -76.4584 50 -76.4641
51 -76.4832 52 -76.4561 53 -76.4510 54 -76.4600 55 -76.4897
56 -76.9505 57 -76.4661 58 -76.4550 59 -39.6925 60 -39.7641
61 -39.7918 62 -39.6959 63 -40.4394 64 -39.7955 65 -39.7668
66 -40.5368 67 -39.6023 68 -39.7732 69 -39.7909 70 -39.6777
71 -39.7906 72 -39.7593 73 -39.0392 74 -71.1454 75 -81.5447
76 -81.3968 77 -81.4217 78 -81.8679 79 -79.0626 80 -82.0075
E-fermi : -0.0383 XC(G=0): -5.5285 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4910 2.00000
2 -26.1586 2.00000
3 -25.9211 2.00000
4 -25.4782 2.00000
5 -25.4414 2.00000
6 -23.2425 2.00000
7 -21.2644 2.00000
8 -21.1869 2.00000
9 -21.1436 2.00000
10 -21.0883 2.00000
11 -20.9813 2.00000
12 -20.7636 2.00000
13 -20.6852 2.00000
14 -20.6730 2.00000
15 -20.6593 2.00000
16 -20.6559 2.00000
17 -20.6549 2.00000
18 -20.6513 2.00000
19 -20.6445 2.00000
20 -20.2204 2.00000
21 -20.1598 2.00000
22 -20.1246 2.00000
23 -16.5981 2.00000
24 -11.8806 2.00000
25 -11.2657 2.00000
26 -11.1127 2.00000
27 -10.8185 2.00000
28 -10.7774 2.00000
29 -10.6321 2.00000
30 -10.3714 2.00000
31 -10.3146 2.00000
32 -10.2031 2.00000
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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
19.127 26.690 0.001 0.001 0.000 0.003 0.001 0.000
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total augmentation occupancy 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 29723.54714-35123.70232 28880.90082 59.71125 -39.38328 -59.33742
Hartree 34106.83309-28813.35694 32899.11248 11.84741 -0.10943 12.80887
E(xc) -1328.84859 -1330.14301 -1327.68544 0.21992 -0.08514 -0.24231
Local -68086.17796 59665.80538-66007.84969 -69.61458 30.06306 24.96960
n-local 904.04666 906.91734 906.13157 0.18065 -1.62949 -1.28890
augment -25.50822 -19.53345 -23.18970 -0.36897 0.77322 3.14226
Kinetic 4562.36002 4550.34850 4509.13420 -2.37806 9.62570 19.33713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8087945 -19.1078366 -18.8890914 -0.4023863 -0.7453496 -0.6107710
in kB 0.6161050 -14.5555320 -14.3889013 -0.3065207 -0.5677754 -0.4652592
external PRESSURE = -9.4427761 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50837 7.79477 0.68529 -0.001118 0.012457 0.062946
6.51196 9.75550 4.81731 0.003002 -0.031273 -0.070729
0.76136 7.79123 2.08844 -0.004758 -0.016629 -0.049987
0.76133 9.71667 3.45110 -0.023236 -0.013397 0.066160
6.56239 13.67099 4.73810 0.005102 -0.008235 -0.052314
0.77881 13.60460 3.32704 0.105480 0.012191 0.065133
6.52320 11.62863 0.69661 -0.007687 0.024546 0.008106
6.47842 5.82092 4.79122 0.004369 -0.015676 -0.017446
0.76117 11.61376 2.08526 0.004667 -0.021861 -0.119925
0.73029 5.80343 3.40396 -0.001376 -0.001369 0.011841
2.44986 16.60151 5.65645 -0.330113 0.110455 -0.155377
6.51058 7.80180 6.12564 0.004868 -0.019368 0.064750
6.51505 9.73167 10.16928 -0.003471 -0.021056 -0.101068
0.76405 7.83300 7.52029 -0.002764 -0.033913 -0.084109
0.76749 9.81895 8.80159 -0.009659 -0.076791 0.127799
6.53001 13.63478 10.26879 -0.066592 -0.019736 0.032440
0.81939 13.72026 8.97669 0.098230 0.176364 -0.175988
6.52254 11.73620 6.10958 -0.021426 0.028677 0.100400
6.47878 5.80220 10.21384 0.004007 0.004603 -0.011461
0.76523 11.81786 7.51398 -0.018562 -0.067044 -0.064343
0.73323 5.83147 8.83179 0.002782 -0.009935 0.023927
2.67575 7.79199 0.68483 0.006971 -0.011157 0.072262
2.67586 9.76891 4.81512 0.011813 -0.078892 -0.149180
4.59108 7.79935 2.09018 0.006580 -0.010759 -0.052197
4.59714 9.72843 3.45333 0.029841 -0.016060 0.071012
2.71594 13.62099 4.66075 -0.042283 -0.041094 -0.031223
4.66934 13.62995 3.34154 -0.138732 0.069150 0.110751
2.69605 11.59707 0.74759 0.020081 0.010311 0.065564
2.64586 5.82305 4.78962 -0.003009 -0.021136 -0.025137
4.62565 11.62790 2.08826 0.001179 0.015689 -0.028307
4.56219 5.80926 3.40509 0.002379 0.004726 0.005630
2.67389 7.81014 6.11685 0.001558 -0.063060 0.087840
2.67819 9.72969 10.17905 0.008899 -0.006559 -0.104154
4.58923 7.81188 7.51184 0.007430 -0.012411 -0.071470
4.59260 9.78189 8.80867 0.020079 -0.020186 0.124044
2.70775 13.57403 10.33532 0.082843 0.039147 -0.042138
4.59004 13.66188 8.92792 0.054275 -0.302045 0.227954
2.67360 11.73383 6.11655 0.020263 0.175429 0.065761
2.64803 5.80126 10.21554 0.001900 -0.016068 -0.016375
4.59777 11.75430 7.49183 0.016430 0.057309 -0.049784
4.56229 5.82001 8.83010 0.002454 -0.014409 0.023843
4.59599 16.68717 7.99816 -0.102344 -0.259127 -0.048296
2.67151 15.02100 5.59930 0.021080 -0.140010 -0.141182
0.84699 14.94744 2.30088 -0.046705 -0.038705 -0.030087
2.56537 4.51647 5.85852 0.009828 0.019437 0.026984
0.64685 4.48944 2.34350 0.017135 0.019738 -0.017115
2.79906 14.92123 0.51238 -0.006173 0.010380 0.075441
1.09692 15.22395 8.27120 0.009622 -0.488411 0.234813
2.56358 4.49164 0.44296 0.015450 0.007004 0.017515
0.64957 4.54119 7.74327 0.014730 0.024991 -0.018219
6.57484 14.98240 5.78272 0.093496 0.104086 -0.029456
4.70196 14.97414 2.31848 0.007694 -0.054276 -0.018657
6.39507 4.51537 5.86133 0.015595 0.009769 0.019566
4.48084 4.49748 2.34192 0.017506 0.019420 -0.015123
6.58976 14.95799 0.47993 0.007998 0.039098 0.019191
4.54123 15.07809 8.04939 -0.058288 0.443856 -0.099950
6.39563 4.49197 0.44095 0.021813 0.017803 0.011940
4.48069 4.52603 7.74644 0.018495 0.013130 -0.019851
0.08969 15.02233 1.63346 0.007837 0.037902 0.038576
7.15398 4.43982 6.51703 -0.011782 0.002195 -0.013788
1.40406 4.40472 1.68832 -0.012891 0.008942 0.018307
2.02278 15.04141 1.14635 0.026884 -0.016805 -0.012445
0.34129 15.66580 7.85442 -0.225840 0.173842 -0.121651
7.15327 4.40750 1.09580 -0.016099 0.005663 -0.016044
1.41051 4.45356 7.09116 -0.011636 0.010648 0.015256
7.15214 15.74671 5.58215 -0.178023 -0.089588 0.000446
3.93357 15.03728 1.65813 0.031434 -0.001068 0.043947
3.32431 4.43254 6.51268 -0.011261 0.012333 -0.013620
5.23841 4.41358 1.68682 -0.017655 0.005195 0.018647
5.83127 15.05018 1.14315 0.009820 -0.018057 -0.016068
3.32109 4.40925 1.09819 -0.014553 0.005601 -0.016938
5.24067 4.44445 7.09213 -0.014045 0.003063 0.017434
3.28523 19.12874 7.12866 0.040818 1.421635 0.059599
3.66619 17.38132 6.65252 -0.049535 0.090592 0.374657
6.07566 17.20124 7.75783 0.311559 -0.018331 0.227912
2.44081 17.28105 4.22522 0.184582 0.007444 -0.104034
4.05962 17.32462 9.34202 -0.166835 0.046516 0.122621
0.98470 16.94259 6.22047 0.062503 0.079836 0.064409
3.27002 20.11239 7.24572 -0.033428 -1.478904 -0.132196
4.70319 17.63644 5.65898 0.178520 0.192228 -0.467995
-----------------------------------------------------------------------------------
total drift: 0.054651 0.016945 0.061933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6487767559 eV
energy without entropy= -445.6519181935 energy(sigma->0) = -445.64982390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.932 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.926 0.156 1.786
6 0.707 0.933 0.150 1.791
7 0.724 0.943 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.948 0.061 1.732
10 0.706 0.916 0.147 1.770
11 0.631 0.962 0.493 2.086
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.924 0.061 1.707
16 0.709 0.927 0.149 1.785
17 0.707 0.924 0.152 1.783
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.770
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.708
23 0.722 0.932 0.062 1.716
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.062 1.718
26 0.708 0.909 0.149 1.766
27 0.708 0.927 0.150 1.784
28 0.723 0.951 0.061 1.736
29 0.706 0.915 0.147 1.768
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.929 0.057 1.710
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.938 0.151 1.798
37 0.705 0.914 0.157 1.776
38 0.722 0.929 0.058 1.709
39 0.706 0.918 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.628 0.959 0.494 2.081
43 1.237 2.973 0.006 4.216
44 1.248 2.930 0.009 4.187
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.935 0.009 4.191
48 1.250 2.930 0.011 4.190
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.246 2.934 0.010 4.191
52 1.248 2.930 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.933 0.009 4.189
56 1.236 2.975 0.005 4.216
57 1.247 2.930 0.009 4.186
58 1.247 2.931 0.009 4.187
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 0.153 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.006 0.000 0.137
74 0.998 2.049 0.020 3.068
75 1.474 3.755 0.006 5.235
76 1.475 3.750 0.006 5.231
77 1.476 3.749 0.006 5.231
78 1.473 3.755 0.005 5.234
79 1.473 3.728 0.007 5.208
80 1.494 3.640 0.010 5.143
--------------------------------------------------
tot 61.80 110.50 5.01 177.31
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 713.175
User time (sec): 711.543
System time (sec): 1.632
Elapsed time (sec): 713.269
Maximum memory used (kb): 1576092.
Average memory used (kb): N/A
Minor page faults: 165709
Major page faults: 0
Voluntary context switches: 7635