iterations/neb0_image05_iter66_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 22:57:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 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 2.36 12 2.39
9 0.098 0.458 0.191- 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 0.331 0.656 0.517- 76 1.59 43 1.60 78 1.60 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38
16 0.852 0.538 0.947- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 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 0.603 0.459 0.192- 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 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 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- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.353 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.659 0.736- 77 1.59 75 1.59 56 1.60 74 1.76
43 0.347 0.593 0.516- 11 1.60 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.133 0.600 0.757- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
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 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.620 0.732- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.621 0.516- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
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 0.655- 58 1.01
73 0.416 0.757 0.668- 79 0.95
74 0.487 0.686 0.613- 80 1.46 11 1.76 42 1.76
75 0.804 0.677 0.718- 42 1.59
76 0.349 0.680 0.383- 11 1.59
77 0.538 0.685 0.860- 42 1.59
78 0.138 0.671 0.562- 11 1.60
79 0.410 0.793 0.685- 73 0.95
80 0.614 0.711 0.533- 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)
0.848798790 0.307582940 0.063532630
0.849289990 0.385168970 0.444224130
0.098757790 0.307369830 0.192656780
0.098450830 0.383613620 0.318130250
0.854934080 0.539974790 0.436535350
0.101446050 0.536797870 0.307425570
0.849995210 0.459350020 0.063252150
0.845187150 0.229629350 0.441997130
0.098175180 0.458495110 0.190943270
0.095047970 0.228921480 0.314201090
0.330735390 0.655629980 0.516504210
0.849276950 0.307894340 0.565195720
0.849574240 0.384049110 0.938173020
0.099332220 0.308733610 0.693429780
0.099526420 0.386777070 0.812856390
0.851893370 0.538428790 0.947094630
0.105651690 0.541289840 0.826243570
0.850291440 0.463544310 0.564025270
0.845159820 0.228912840 0.942434490
0.098910960 0.465385810 0.693138850
0.095381370 0.229901560 0.815011520
0.348810640 0.307426260 0.063552910
0.348972180 0.385128700 0.443238720
0.598807630 0.307649120 0.192880970
0.599891120 0.383927870 0.318482090
0.352929310 0.536970240 0.430598350
0.606976380 0.537690780 0.308869010
0.351289340 0.457994050 0.068259460
0.345035850 0.229594770 0.441841230
0.602924380 0.458935380 0.191930550
0.595103540 0.229102050 0.314292910
0.348700380 0.307904970 0.564564120
0.349243390 0.383918650 0.938741250
0.598682910 0.308309500 0.692808570
0.599282980 0.386093870 0.813119650
0.353081730 0.536317480 0.952514610
0.599198260 0.539163010 0.824285600
0.348546110 0.462809060 0.565049870
0.345189630 0.228840530 0.942599130
0.599749790 0.464186020 0.691615360
0.595041630 0.229650710 0.814939590
0.606784550 0.658700060 0.736491900
0.346651270 0.592718580 0.515640620
0.110469100 0.589997180 0.213081680
0.334460740 0.178158590 0.540869940
0.084201860 0.177110790 0.216173620
0.363969870 0.589209430 0.047207650
0.133232660 0.599523440 0.757031470
0.334342000 0.177148620 0.040912740
0.084594820 0.178903410 0.714722130
0.851444380 0.593367340 0.528312530
0.612856850 0.590544120 0.213842580
0.834369360 0.178223470 0.541133080
0.584457760 0.177320680 0.216165960
0.860174900 0.590658580 0.043930220
0.590751550 0.595675510 0.741722000
0.834336690 0.177205860 0.040746480
0.584457140 0.178576300 0.714882210
0.011937450 0.593320820 0.151810530
0.933353160 0.175133950 0.601523220
0.182949740 0.173736150 0.155806840
0.263243780 0.593678920 0.106065020
0.032133560 0.619933300 0.732130820
0.933069750 0.173833170 0.101140680
0.183713110 0.175497970 0.654514040
0.936896840 0.621029240 0.515591450
0.513089260 0.593423210 0.152979920
0.433458910 0.174910530 0.601161440
0.683180300 0.173989660 0.155768490
0.761432080 0.593901370 0.105166660
0.433083550 0.173865730 0.101316410
0.683550100 0.175312810 0.654600780
0.415613950 0.756580060 0.667807550
0.486711060 0.685779410 0.612819480
0.804368350 0.676682120 0.717759110
0.348608100 0.680291040 0.382524390
0.538187410 0.685417630 0.860030610
0.138142260 0.671214330 0.561818530
0.410067890 0.793388690 0.685181490
0.614422280 0.711407930 0.532677310
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)
0.84879879 0.30758294 0.06353263
0.84928999 0.38516897 0.44422413
0.09875779 0.30736983 0.19265678
0.09845083 0.38361362 0.31813025
0.85493408 0.53997479 0.43653535
0.10144605 0.53679787 0.30742557
0.84999521 0.45935002 0.06325215
0.84518715 0.22962935 0.44199713
0.09817518 0.45849511 0.19094327
0.09504797 0.22892148 0.31420109
0.33073539 0.65562998 0.51650421
0.84927695 0.30789434 0.56519572
0.84957424 0.38404911 0.93817302
0.09933222 0.30873361 0.69342978
0.09952642 0.38677707 0.81285639
0.85189337 0.53842879 0.94709463
0.10565169 0.54128984 0.82624357
0.85029144 0.46354431 0.56402527
0.84515982 0.22891284 0.94243449
0.09891096 0.46538581 0.69313885
0.09538137 0.22990156 0.81501152
0.34881064 0.30742626 0.06355291
0.34897218 0.38512870 0.44323872
0.59880763 0.30764912 0.19288097
0.59989112 0.38392787 0.31848209
0.35292931 0.53697024 0.43059835
0.60697638 0.53769078 0.30886901
0.35128934 0.45799405 0.06825946
0.34503585 0.22959477 0.44184123
0.60292438 0.45893538 0.19193055
0.59510354 0.22910205 0.31429291
0.34870038 0.30790497 0.56456412
0.34924339 0.38391865 0.93874125
0.59868291 0.30830950 0.69280857
0.59928298 0.38609387 0.81311965
0.35308173 0.53631748 0.95251461
0.59919826 0.53916301 0.82428560
0.34854611 0.46280906 0.56504987
0.34518963 0.22884053 0.94259913
0.59974979 0.46418602 0.69161536
0.59504163 0.22965071 0.81493959
0.60678455 0.65870006 0.73649190
0.34665127 0.59271858 0.51564062
0.11046910 0.58999718 0.21308168
0.33446074 0.17815859 0.54086994
0.08420186 0.17711079 0.21617362
0.36396987 0.58920943 0.04720765
0.13323266 0.59952344 0.75703147
0.33434200 0.17714862 0.04091274
0.08459482 0.17890341 0.71472213
0.85144438 0.59336734 0.52831253
0.61285685 0.59054412 0.21384258
0.83436936 0.17822347 0.54113308
0.58445776 0.17732068 0.21616596
0.86017490 0.59065858 0.04393022
0.59075155 0.59567551 0.74172200
0.83433669 0.17720586 0.04074648
0.58445714 0.17857630 0.71488221
0.01193745 0.59332082 0.15181053
0.93335316 0.17513395 0.60152322
0.18294974 0.17373615 0.15580684
0.26324378 0.59367892 0.10606502
0.03213356 0.61993330 0.73213082
0.93306975 0.17383317 0.10114068
0.18371311 0.17549797 0.65451404
0.93689684 0.62102924 0.51559145
0.51308926 0.59342321 0.15297992
0.43345891 0.17491053 0.60116144
0.68318030 0.17398966 0.15576849
0.76143208 0.59390137 0.10516666
0.43308355 0.17386573 0.10131641
0.68355010 0.17531281 0.65460078
0.41561395 0.75658006 0.66780755
0.48671106 0.68577941 0.61281948
0.80436835 0.67668212 0.71775911
0.34860810 0.68029104 0.38252439
0.53818741 0.68541763 0.86003061
0.13814226 0.67121433 0.56181853
0.41006789 0.79338869 0.68518149
0.61442228 0.71140793 0.53267731
position of ions in cartesian coordinates (Angst):
6.50443001 7.78990706 0.68851963
6.50819412 9.75486637 4.81417240
0.75679082 7.78450979 2.08787162
0.75443856 9.71547526 3.44766023
6.55144535 13.67550953 4.73084709
0.77739123 13.59505022 3.33165083
6.51359829 11.63359048 0.68548000
6.47675365 5.81563884 4.79003782
0.75232622 11.61193885 2.06930186
0.72836210 5.79771119 3.40507890
2.53445837 16.60461600 5.59749041
6.50809420 7.79779363 6.12517297
6.51037236 9.72650457 10.16722494
0.76119274 7.81904915 7.51487882
0.76268091 9.79559343 8.80913604
6.52814408 13.63635522 10.26391075
0.80961947 13.70881475 8.95421639
6.51586833 11.73981590 6.11248850
6.47654422 5.79749237 10.21340760
0.75796458 11.78645410 7.51172593
0.73091698 5.82253289 8.83249175
2.67297082 7.78593895 0.68873941
2.67420871 9.75384648 4.80349325
4.58872275 7.79158314 2.09030122
4.59702564 9.72343402 3.45147321
2.70453260 13.59941569 4.66650627
4.65132070 13.61766423 3.34729377
2.69196534 11.59924891 0.73974552
2.64404422 5.81476306 4.78834829
4.62026982 11.62308922 2.08000127
4.56033794 5.80228434 3.40607398
2.67212588 7.79806285 6.11832816
2.67628702 9.72320051 10.17338300
4.58776701 7.80830806 7.50814660
4.59236540 9.77829057 8.81198906
2.70570061 13.58288376 10.32264848
4.59171619 13.65495022 8.93299736
2.67094370 11.72119482 6.12359235
2.64522265 5.79566103 10.21519185
4.59594262 11.75606798 7.49521548
4.55986351 5.81617981 8.83171222
4.64985069 16.68236946 7.98155421
2.65642335 15.01130930 5.58813147
0.84653576 14.94238658 2.30922157
2.56300610 4.51208008 5.86154817
0.64524727 4.48554329 2.34272973
2.78913751 14.92243587 0.51160158
1.02097520 15.18365055 8.20414687
2.56209618 4.48650138 0.44338200
0.64825857 4.53094354 7.74562955
6.52470343 15.02773993 5.72546025
4.69638333 14.95623849 2.31746764
6.39385584 4.51372325 5.86439988
4.47875826 4.49085901 2.34264671
6.59160628 14.95913733 0.47608322
4.52698820 15.08619710 8.03823416
6.39360549 4.48795105 0.44158020
4.47875351 4.52265909 7.74736438
0.09147787 15.02656175 1.64521018
7.15237860 4.43547744 6.51886353
1.40196215 4.40007648 1.68851923
2.01726341 15.03563106 1.14945420
0.24624268 15.70055474 7.93429205
7.15020680 4.40253363 1.09608785
1.40781193 4.44469669 7.09313883
7.17953417 15.72831074 5.58759860
3.93185431 15.02915490 1.65788317
3.32163897 4.42981906 6.51494283
5.23527896 4.40649693 1.68810363
5.83493017 15.04126488 1.13971844
3.31876255 4.40335825 1.09799228
5.23811277 4.44000729 7.09407885
3.18489126 19.16129792 7.23720405
3.72971552 17.36818649 6.64128404
6.16395510 17.13778671 7.77854209
2.67141873 17.22918694 4.14551627
4.12418394 17.35902398 9.32037533
1.05859795 16.99930836 6.08857348
3.14239125 20.09352064 7.42548995
4.70837937 18.01725952 5.77276250
--------------------------------------------------------------------------------------------------------
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 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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 2343
Maximum index for augmentation-charges 4210 (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) : 0.2092780E+04 (-0.1161443E+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 = 23155.76608052
-Hartree energ DENC = -37330.36438823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34748687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01562228
eigenvalues EBANDS = -543.04138751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.77952225 eV
energy without entropy = 2092.79514454 energy(sigma->0) = 2092.78472968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235340E+04 (-0.2145866E+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 = 23155.76608052
-Hartree energ DENC = -37330.36438823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34748687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00479718
eigenvalues EBANDS = -2778.40186714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.56053791 eV
energy without entropy = -142.56533510 energy(sigma->0) = -142.56213697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3200943E+03 (-0.3169339E+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 = 23155.76608052
-Hartree energ DENC = -37330.36438823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34748687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320031
eigenvalues EBANDS = -3098.49459658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.65486422 eV
energy without entropy = -462.65806453 energy(sigma->0) = -462.65593099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1237923E+02 (-0.1231713E+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 = 23155.76608052
-Hartree energ DENC = -37330.36438823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34748687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348106
eigenvalues EBANDS = -3110.87410257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.03408946 eV
energy without entropy = -475.03757052 energy(sigma->0) = -475.03524981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4688800E+00 (-0.4684248E+00)
number of electron 326.0000014 magnetization
augmentation part 11.8357525 magnetization
Broyden mixing:
rms(total) = 0.42221E+01 rms(broyden)= 0.42180E+01
rms(prec ) = 0.43763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37330.36438823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34748687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349377
eigenvalues EBANDS = -3111.34299526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.50296945 eV
energy without entropy = -475.50646322 energy(sigma->0) = -475.50413404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2936751E+02 (-0.1261867E+02)
number of electron 326.0000004 magnetization
augmentation part 9.5014594 magnetization
Broyden mixing:
rms(total) = 0.24897E+01 rms(broyden)= 0.24888E+01
rms(prec ) = 0.25162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37724.83624405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26829784
PAW double counting = 19920.74863521 -19251.31614368
entropy T*S EENTRO = 0.00393383
eigenvalues EBANDS = -2706.65189519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13546131 eV
energy without entropy = -446.13939514 energy(sigma->0) = -446.13677259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1484210E+00 (-0.1572334E+01)
number of electron 326.0000002 magnetization
augmentation part 8.9436020 magnetization
Broyden mixing:
rms(total) = 0.10515E+01 rms(broyden)= 0.10513E+01
rms(prec ) = 0.10764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37793.76889827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14609419
PAW double counting = 28314.53585926 -27645.18576389
entropy T*S EENTRO = 0.00334132
eigenvalues EBANDS = -2643.66246962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28388228 eV
energy without entropy = -446.28722360 energy(sigma->0) = -446.28499606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4984483E+00 (-0.1820230E+00)
number of electron 326.0000003 magnetization
augmentation part 9.1621839 magnetization
Broyden mixing:
rms(total) = 0.44961E+00 rms(broyden)= 0.44956E+00
rms(prec ) = 0.46290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0398 1.0398 2.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37809.54159616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10864497
PAW double counting = 31684.79488307 -31015.22203257
entropy T*S EENTRO = 0.00319663
eigenvalues EBANDS = -2629.57648466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78543398 eV
energy without entropy = -445.78863062 energy(sigma->0) = -445.78649953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4586216E-01 (-0.5160712E-01)
number of electron 326.0000003 magnetization
augmentation part 9.2198429 magnetization
Broyden mixing:
rms(total) = 0.84899E-01 rms(broyden)= 0.84870E-01
rms(prec ) = 0.90054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5004 1.0954 1.0954 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37857.19340946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25537239
PAW double counting = 34736.86832543 -34067.50522036
entropy T*S EENTRO = 0.00322171
eigenvalues EBANDS = -2585.81581626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73957182 eV
energy without entropy = -445.74279353 energy(sigma->0) = -445.74064572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9077535E-02 (-0.1277097E-01)
number of electron 326.0000003 magnetization
augmentation part 9.1761614 magnetization
Broyden mixing:
rms(total) = 0.50098E-01 rms(broyden)= 0.50055E-01
rms(prec ) = 0.53605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.3913 1.7769 0.9927 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37868.48153037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01750805
PAW double counting = 35122.42906147 -34453.01870132
entropy T*S EENTRO = 0.00321331
eigenvalues EBANDS = -2575.34615522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74864935 eV
energy without entropy = -445.75186266 energy(sigma->0) = -445.74972046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3922559E-02 (-0.1966694E-02)
number of electron 326.0000003 magnetization
augmentation part 9.1907515 magnetization
Broyden mixing:
rms(total) = 0.17937E-01 rms(broyden)= 0.17923E-01
rms(prec ) = 0.21431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.5435 1.9869 1.1551 0.9744 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37867.58956701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88167859
PAW double counting = 34965.79934718 -34296.26521080
entropy T*S EENTRO = 0.00319859
eigenvalues EBANDS = -2576.22997320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75257191 eV
energy without entropy = -445.75577050 energy(sigma->0) = -445.75363811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2412397E-02 (-0.5918533E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1935052 magnetization
Broyden mixing:
rms(total) = 0.10981E-01 rms(broyden)= 0.10977E-01
rms(prec ) = 0.13949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.7702 2.4476 0.9448 1.1116 1.1116 1.0526 1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37870.64670408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05837502
PAW double counting = 34969.12019693 -34299.58502282
entropy T*S EENTRO = 0.00319718
eigenvalues EBANDS = -2573.35298128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75498431 eV
energy without entropy = -445.75818149 energy(sigma->0) = -445.75605004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2203370E-02 (-0.2937599E-03)
number of electron 326.0000003 magnetization
augmentation part 9.1874618 magnetization
Broyden mixing:
rms(total) = 0.64356E-02 rms(broyden)= 0.64294E-02
rms(prec ) = 0.86592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.6775 2.2924 1.1052 1.0279 1.1123 1.1123 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37872.73795894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15570235
PAW double counting = 34951.36783705 -34281.82567258
entropy T*S EENTRO = 0.00319316
eigenvalues EBANDS = -2571.36824345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75718768 eV
energy without entropy = -445.76038083 energy(sigma->0) = -445.75825206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8481398E-03 (-0.4618665E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1899588 magnetization
Broyden mixing:
rms(total) = 0.44656E-02 rms(broyden)= 0.44637E-02
rms(prec ) = 0.68184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
2.8221 2.2553 1.6374 1.0193 1.0193 1.1186 1.1186 0.9742 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37872.64877600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14815980
PAW double counting = 34945.19876298 -34275.65920378
entropy T*S EENTRO = 0.00319333
eigenvalues EBANDS = -2571.44812688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75803582 eV
energy without entropy = -445.76122915 energy(sigma->0) = -445.75910026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2096545E-02 (-0.4378246E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1893296 magnetization
Broyden mixing:
rms(total) = 0.29315E-02 rms(broyden)= 0.29297E-02
rms(prec ) = 0.45612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
3.3901 2.3863 2.3034 1.0194 1.0194 1.0755 1.0755 1.1219 0.8997 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.43059313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18362854
PAW double counting = 34934.94092266 -34265.41219282
entropy T*S EENTRO = 0.00319286
eigenvalues EBANDS = -2570.69304521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76013236 eV
energy without entropy = -445.76332523 energy(sigma->0) = -445.76119665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2055932E-02 (-0.3470091E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1902837 magnetization
Broyden mixing:
rms(total) = 0.25633E-02 rms(broyden)= 0.25621E-02
rms(prec ) = 0.32562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
3.8461 2.5663 2.4004 1.0092 1.0092 1.0507 1.0507 1.0757 1.0757 1.0160
0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.68462901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18773744
PAW double counting = 34924.57780379 -34255.05030750
entropy T*S EENTRO = 0.00319183
eigenvalues EBANDS = -2570.44393959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76218830 eV
energy without entropy = -445.76538013 energy(sigma->0) = -445.76325224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1078854E-02 (-0.2589485E-04)
number of electron 326.0000003 magnetization
augmentation part 9.1920464 magnetization
Broyden mixing:
rms(total) = 0.20176E-02 rms(broyden)= 0.20161E-02
rms(prec ) = 0.23611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
4.2453 2.6036 2.3514 1.2415 1.2415 1.0433 1.0433 1.1232 0.9797 0.9797
0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.53025327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18041483
PAW double counting = 34928.72172496 -34259.19103656
entropy T*S EENTRO = 0.00319182
eigenvalues EBANDS = -2570.59526364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76326715 eV
energy without entropy = -445.76645897 energy(sigma->0) = -445.76433109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4610415E-03 (-0.9143315E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1915202 magnetization
Broyden mixing:
rms(total) = 0.16725E-02 rms(broyden)= 0.16712E-02
rms(prec ) = 0.18890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
5.1184 2.7449 2.3100 1.9625 1.0361 1.0361 1.0102 1.0102 1.0445 1.0445
1.1017 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.45934200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18193697
PAW double counting = 34937.28046611 -34267.74900397
entropy T*S EENTRO = 0.00319171
eigenvalues EBANDS = -2570.66893175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76372819 eV
energy without entropy = -445.76691990 energy(sigma->0) = -445.76479209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2601925E-03 (-0.3904316E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1913195 magnetization
Broyden mixing:
rms(total) = 0.91261E-03 rms(broyden)= 0.91217E-03
rms(prec ) = 0.10557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
6.1736 3.0022 2.3819 2.3819 1.0806 1.0806 1.0368 1.0368 0.9367 0.9367
0.9915 0.9915 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.33847302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18002258
PAW double counting = 34940.54307238 -34271.01195570
entropy T*S EENTRO = 0.00319194
eigenvalues EBANDS = -2570.78780131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76398838 eV
energy without entropy = -445.76718032 energy(sigma->0) = -445.76505236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1247009E-03 (-0.3762614E-05)
number of electron 326.0000003 magnetization
augmentation part 9.1911203 magnetization
Broyden mixing:
rms(total) = 0.71911E-03 rms(broyden)= 0.71822E-03
rms(prec ) = 0.79544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
6.4076 3.0149 2.3766 2.3766 1.0135 1.0135 1.0077 1.0077 1.1183 1.1183
1.0008 1.0008 0.9268 0.9268 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.20953615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17807968
PAW double counting = 34942.41703156 -34272.88570216
entropy T*S EENTRO = 0.00319208
eigenvalues EBANDS = -2570.91513282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76411308 eV
energy without entropy = -445.76730516 energy(sigma->0) = -445.76517711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3788425E-04 (-0.6449523E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1909787 magnetization
Broyden mixing:
rms(total) = 0.48114E-03 rms(broyden)= 0.48098E-03
rms(prec ) = 0.54465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
6.8879 3.0697 2.4100 2.4100 1.3360 1.3360 1.0461 1.0461 1.0257 1.0257
0.9082 0.9082 0.9274 0.9274 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.15675502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17804785
PAW double counting = 34941.92665441 -34272.39518404
entropy T*S EENTRO = 0.00319208
eigenvalues EBANDS = -2570.96806098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76415097 eV
energy without entropy = -445.76734305 energy(sigma->0) = -445.76521500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3950959E-04 (-0.6238716E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1909883 magnetization
Broyden mixing:
rms(total) = 0.35859E-03 rms(broyden)= 0.35841E-03
rms(prec ) = 0.40795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
7.1812 3.0674 2.4215 2.4215 1.5780 0.9965 0.9965 1.0135 1.0135 1.1659
1.1659 1.0728 1.0728 0.9557 0.9557 0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.08378667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17738477
PAW double counting = 34940.59148919 -34271.05951604
entropy T*S EENTRO = 0.00319206
eigenvalues EBANDS = -2571.04090852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76419048 eV
energy without entropy = -445.76738254 energy(sigma->0) = -445.76525450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2765933E-04 (-0.1697496E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1909621 magnetization
Broyden mixing:
rms(total) = 0.25682E-03 rms(broyden)= 0.25677E-03
rms(prec ) = 0.29389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
7.5221 3.5560 2.6534 2.3254 2.3254 1.0456 1.0456 1.2093 1.2093 1.0127
1.0127 0.9465 0.9465 1.1176 0.9697 0.9697 0.8179 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37873.02666664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17751259
PAW double counting = 34939.46095813 -34269.92935795
entropy T*S EENTRO = 0.00319205
eigenvalues EBANDS = -2571.09781106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76421814 eV
energy without entropy = -445.76741019 energy(sigma->0) = -445.76528216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2351322E-04 (-0.2889206E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1909909 magnetization
Broyden mixing:
rms(total) = 0.12894E-03 rms(broyden)= 0.12875E-03
rms(prec ) = 0.14786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
7.6983 3.7616 2.7980 2.3492 2.3492 1.0405 1.0405 1.1972 1.1972 0.9756
0.9756 0.9777 0.9777 1.0221 1.0221 1.0255 0.8518 0.8518 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37872.94699337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17678506
PAW double counting = 34938.64074659 -34269.10946313
entropy T*S EENTRO = 0.00319202
eigenvalues EBANDS = -2571.17646355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76424165 eV
energy without entropy = -445.76743368 energy(sigma->0) = -445.76530566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.6963561E-05 (-0.1379512E-06)
number of electron 326.0000003 magnetization
augmentation part 9.1909909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23155.76608052
-Hartree energ DENC = -37872.92200345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17668619
PAW double counting = 34938.67087044 -34269.13947577
entropy T*S EENTRO = 0.00319201
eigenvalues EBANDS = -2571.20147277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76424861 eV
energy without entropy = -445.76744063 energy(sigma->0) = -445.76531262
--------------------------------------------------------------------------------------------------------
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 -89.2874 2 -89.3294 3 -89.2820 4 -89.3125 5 -89.6138
6 -89.5727 7 -89.2107 8 -89.6425 9 -89.2025 10 -89.6360
11 -91.3696 12 -89.2510 13 -89.2993 14 -89.2648 15 -89.3443
16 -89.5970 17 -89.5736 18 -89.3260 19 -89.6384 20 -89.3320
21 -89.6453 22 -89.2803 23 -89.3545 24 -89.2832 25 -89.3055
26 -89.7891 27 -89.5591 28 -89.1738 29 -89.6427 30 -89.1939
31 -89.6360 32 -89.2609 33 -89.3037 34 -89.2656 35 -89.3526
36 -89.5260 37 -89.8413 38 -89.3612 39 -89.6310 40 -89.3876
41 -89.6459 42 -91.2876 43 -76.8914 44 -76.4919 45 -76.4538
46 -76.4575 47 -76.4450 48 -76.3705 49 -76.4560 50 -76.4562
51 -76.4330 52 -76.4298 53 -76.4491 54 -76.4574 55 -76.4926
56 -76.8945 57 -76.4619 58 -76.4525 59 -39.7337 60 -39.7710
61 -39.8003 62 -39.7024 63 -40.4516 64 -39.8021 65 -39.7713
66 -40.5806 67 -39.6087 68 -39.7792 69 -39.8011 70 -39.7004
71 -39.7993 72 -39.7680 73 -39.7331 74 -70.9634 75 -81.5448
76 -81.3614 77 -81.2594 78 -81.7421 79 -79.3394 80 -81.7706
E-fermi : -0.0579 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2087 2.00000
2 -26.0124 2.00000
3 -25.8110 2.00000
4 -25.4209 2.00000
5 -25.3151 2.00000
6 -23.7105 2.00000
7 -21.2527 2.00000
8 -21.1884 2.00000
9 -21.1451 2.00000
10 -21.0070 2.00000
11 -20.9014 2.00000
12 -20.7537 2.00000
13 -20.6821 2.00000
14 -20.6670 2.00000
15 -20.6633 2.00000
16 -20.6597 2.00000
17 -20.6582 2.00000
18 -20.6564 2.00000
19 -20.6519 2.00000
20 -20.2213 2.00000
21 -20.1603 2.00000
22 -20.1254 2.00000
23 -16.4291 2.00000
24 -11.8763 2.00000
25 -11.2603 2.00000
26 -11.0558 2.00000
27 -10.8074 2.00000
28 -10.7517 2.00000
29 -10.6076 2.00000
30 -10.3500 2.00000
31 -10.2979 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 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
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 29344.31459-34719.46225 28530.84809 67.42322 -20.89708 -73.82677
Hartree 33740.95134-28456.46298 32588.33809 7.49966 22.01270 -3.47482
E(xc) -1328.93281 -1330.08342 -1327.86014 0.25433 -0.09350 -0.24797
Local -67340.61456 58913.76032-65355.22652 -67.67941 -12.70452 57.31154
n-local 903.92434 905.98706 904.50185 1.62661 -2.99152 -0.54180
augment -25.28733 -20.28722 -22.24565 -1.08441 1.09832 2.92108
Kinetic 4562.00606 4543.51324 4517.09104 -8.18675 12.99140 17.33763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9182848 -18.4785917 -19.9965826 -0.1467619 -0.5841922 -0.5211085
in kB 0.6995100 -14.0762002 -15.2325406 -0.1117970 -0.4450126 -0.3969581
external PRESSURE = -9.5364103 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)
-----------------------------------------------------------------------------------
6.50443 7.78991 0.68852 -0.002786 0.010476 0.015507
6.50819 9.75487 4.81417 0.004646 -0.009097 0.001244
0.75679 7.78451 2.08787 -0.001925 0.008069 -0.011557
0.75444 9.71548 3.44766 -0.010753 -0.008344 -0.008113
6.55145 13.67551 4.73085 -0.019519 0.042152 0.017361
0.77739 13.59505 3.33165 0.001057 -0.001422 -0.026336
6.51360 11.63359 0.68548 -0.005470 -0.049028 0.022209
6.47675 5.81564 4.79004 0.001502 -0.004005 0.007836
0.75233 11.61194 2.06930 0.022410 -0.026599 -0.022067
0.72836 5.79771 3.40508 -0.000985 0.002735 -0.009659
2.53446 16.60462 5.59749 0.035201 0.189805 -0.160783
6.50809 7.79779 6.12517 -0.000719 -0.002039 0.006832
6.51037 9.72650 10.16722 -0.008565 -0.027677 -0.013427
0.76119 7.81905 7.51488 -0.006828 -0.026827 -0.025912
0.76268 9.79559 8.80914 0.003880 -0.040152 0.029205
6.52814 13.63636 10.26391 0.034482 -0.018077 0.056311
0.80962 13.70881 8.95422 -0.002136 -0.058087 -0.033830
6.51587 11.73982 6.11249 0.000704 0.009169 0.025216
6.47654 5.79749 10.21341 0.006013 0.014077 0.008802
0.75796 11.78645 7.51173 -0.005129 0.011453 0.005939
0.73092 5.82253 8.83249 0.002649 -0.003891 0.001171
2.67297 7.78594 0.68874 0.008784 0.009899 0.018691
2.67421 9.75385 4.80349 0.008248 0.005662 -0.027199
4.58872 7.79158 2.09030 0.006386 0.004373 -0.018848
4.59703 9.72343 3.45147 0.016471 -0.027138 -0.008496
2.70453 13.59942 4.66651 -0.019869 0.091213 0.042083
4.65132 13.61766 3.34729 -0.044693 0.022814 -0.000002
2.69197 11.59925 0.73975 -0.002091 0.000624 -0.015025
2.64404 5.81476 4.78835 0.002556 -0.017498 0.001133
4.62027 11.62309 2.08000 -0.016885 0.000562 0.032155
4.56034 5.80228 3.40607 0.006571 0.009809 -0.012112
2.67213 7.79806 6.11833 0.005014 -0.009577 0.016034
2.67629 9.72320 10.17338 0.009289 -0.005760 0.005448
4.58777 7.80831 7.50815 0.009285 -0.005357 -0.011967
4.59237 9.77829 8.81199 -0.002830 -0.033286 0.019840
2.70570 13.58288 10.32265 -0.046717 0.024973 0.007883
4.59172 13.65495 8.93300 -0.012585 0.137824 -0.053229
2.67094 11.72119 6.12359 -0.001240 0.073421 0.006591
2.64522 5.79566 10.21519 0.007331 0.001936 0.011382
4.59594 11.75607 7.49522 0.007254 -0.023481 -0.035462
4.55986 5.81618 8.83171 0.007399 -0.003574 -0.002506
4.64985 16.68237 7.98155 0.003022 0.123477 0.001164
2.65642 15.01131 5.58813 0.054268 -0.224934 -0.072148
0.84654 14.94239 2.30922 0.025943 -0.033770 0.028151
2.56301 4.51208 5.86155 -0.011881 0.001258 -0.001839
0.64525 4.48554 2.34273 -0.008950 0.009249 0.007276
2.78914 14.92244 0.51160 0.051324 -0.015739 -0.023542
1.02098 15.18365 8.20415 0.167749 -0.119791 0.046116
2.56210 4.48650 0.44338 -0.010028 0.002727 -0.007859
0.64826 4.53094 7.74563 -0.011159 0.012300 0.006236
6.52470 15.02774 5.72546 -0.225074 -0.303649 -0.011407
4.69638 14.95624 2.31747 0.047099 -0.046943 0.030049
6.39386 4.51372 5.86440 -0.008901 0.003861 -0.005958
4.47876 4.49086 2.34265 -0.008494 0.012062 0.008899
6.59161 14.95914 0.47608 0.024645 0.013100 -0.023681
4.52699 15.08620 8.03823 -0.069570 -0.218299 0.181873
6.39361 4.48795 0.44158 -0.006269 0.017629 -0.012007
4.47875 4.52266 7.74736 -0.010029 0.009456 0.006001
0.09148 15.02656 1.64521 -0.034218 0.019603 0.008527
7.15238 4.43548 6.51886 0.012003 0.004252 0.004487
1.40196 4.40008 1.68852 0.010514 0.008884 -0.000677
2.01726 15.03563 1.14945 -0.015529 -0.014615 0.017973
0.24624 15.70055 7.93429 -0.227871 0.137018 -0.075508
7.15021 4.40253 1.09609 0.009173 0.008304 0.000272
1.40781 4.44470 7.09314 0.011816 0.008673 -0.000861
7.17953 15.72831 5.58760 0.181674 0.261462 -0.072204
3.93185 15.02915 1.65788 -0.018369 0.003434 0.021600
3.32164 4.42982 6.51494 0.012412 0.008389 0.006709
5.23528 4.40650 1.68810 0.008550 0.006000 -0.001682
5.83493 15.04126 1.13972 -0.029983 0.003852 0.018707
3.31876 4.40336 1.09799 0.009458 0.006543 0.001445
5.23811 4.44001 7.09408 0.012369 0.005748 -0.001285
3.18489 19.16130 7.23720 0.008914 0.077667 0.015322
3.72972 17.36819 6.64128 0.012512 0.114466 -0.047147
6.16396 17.13779 7.77854 0.105394 -0.064557 0.151703
2.67142 17.22919 4.14552 0.094368 0.028583 0.006267
4.12418 17.35902 9.32038 -0.017747 -0.081951 0.009327
1.05860 16.99931 6.08857 0.017440 0.079753 0.033964
3.14239 20.09352 7.42549 -0.045493 -0.119683 -0.004599
4.70838 18.01726 5.77276 -0.116490 -0.013951 -0.112010
-----------------------------------------------------------------------------------
total drift: 0.020075 0.001395 0.007859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7642486148 eV
energy without entropy= -445.7674406275 energy(sigma->0) = -445.76531262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.924 0.154 1.783
6 0.708 0.933 0.149 1.790
7 0.724 0.944 0.060 1.728
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.770
11 0.629 0.959 0.490 2.078
12 0.724 0.929 0.058 1.711
13 0.722 0.935 0.063 1.719
14 0.724 0.927 0.057 1.708
15 0.722 0.927 0.061 1.710
16 0.708 0.929 0.150 1.788
17 0.706 0.926 0.158 1.790
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.923 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.926 0.057 1.706
25 0.722 0.934 0.063 1.719
26 0.708 0.912 0.150 1.769
27 0.708 0.928 0.150 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.945 0.060 1.729
31 0.706 0.917 0.147 1.770
32 0.724 0.929 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.927 0.061 1.711
36 0.708 0.935 0.151 1.794
37 0.706 0.909 0.149 1.764
38 0.722 0.929 0.058 1.708
39 0.706 0.918 0.148 1.771
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.769
42 0.628 0.958 0.492 2.078
43 1.237 2.973 0.006 4.216
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.247 2.940 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.939 0.010 4.195
52 1.247 2.931 0.009 4.188
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.236 2.970 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.138 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.152 0.006 0.000 0.158
67 0.137 0.006 0.000 0.143
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 0.141 0.007 0.001 0.149
74 0.988 2.062 0.019 3.069
75 1.474 3.753 0.006 5.233
76 1.475 3.749 0.006 5.230
77 1.475 3.747 0.006 5.228
78 1.473 3.754 0.005 5.232
79 1.472 3.745 0.008 5.225
80 1.494 3.633 0.010 5.137
--------------------------------------------------
tot 61.80 110.53 5.00 177.33
total amount of memory used by VASP MPI-rank0 810203. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9188. 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): 710.666
User time (sec): 709.079
System time (sec): 1.588
Elapsed time (sec): 710.769
Maximum memory used (kb): 1591328.
Average memory used (kb): N/A
Minor page faults: 158561
Major page faults: 0
Voluntary context switches: 7602