iterations/neb0_image03_iter67_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 23:11:03
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 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 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.37 26 2.37 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
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 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
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 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.99 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.528- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.622 0.736- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.99
67 0.513 0.594 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 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.438 0.726 0.650- 74 1.07
74 0.448 0.684 0.645- 73 1.07 11 1.68 42 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.366 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.456 0.786 0.638-
80 0.582 0.765 0.513-
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)
0.848474770 0.307267060 0.063057770
0.848810590 0.385269770 0.444893260
0.098458020 0.307121330 0.193187920
0.098554280 0.383360490 0.318143620
0.856083020 0.540961510 0.436939680
0.103462590 0.537481400 0.307495260
0.850625380 0.458939270 0.064580080
0.845255040 0.229357460 0.442144990
0.099511500 0.458440300 0.193067810
0.095152000 0.228616950 0.314038090
0.331540240 0.657393530 0.528699730
0.848994050 0.307742060 0.564644640
0.849503540 0.383930210 0.939052710
0.099094540 0.308380110 0.693853790
0.099415540 0.386575200 0.812267830
0.851081280 0.537833230 0.949196320
0.102288460 0.541676810 0.824799390
0.850002460 0.463942250 0.562923620
0.845205310 0.228541100 0.942563830
0.099070600 0.465311630 0.693447550
0.095333810 0.229500170 0.814760280
0.348331180 0.307068460 0.063036850
0.348862800 0.385398790 0.444448420
0.598315000 0.307256960 0.193233390
0.599144270 0.383667810 0.317905770
0.353925990 0.540071580 0.434560270
0.606348610 0.538347200 0.308846300
0.350682090 0.457967040 0.067296340
0.345194620 0.229334820 0.442010520
0.602041800 0.459024850 0.193425760
0.595198240 0.228680340 0.314068930
0.348665670 0.307818270 0.564200860
0.349174210 0.383681270 0.939357850
0.598617990 0.307913890 0.693436040
0.599239800 0.385778680 0.812495520
0.351059280 0.536525800 0.952423190
0.598764350 0.539541410 0.824355930
0.348903160 0.463812630 0.563328020
0.345171670 0.228464790 0.942667200
0.599435840 0.464076390 0.692666050
0.595104960 0.229275220 0.814738490
0.596927800 0.658930330 0.743191950
0.353951420 0.593134940 0.522508150
0.110791210 0.589766750 0.211881470
0.334254710 0.178036000 0.541116060
0.083973510 0.176909380 0.216066370
0.363044820 0.588794190 0.047693940
0.125628280 0.598671190 0.754100950
0.334107460 0.176902310 0.041024550
0.084310220 0.178596570 0.714563290
0.853844390 0.593303430 0.527558760
0.614386400 0.590176180 0.212124180
0.834100100 0.178086970 0.541325150
0.584258130 0.176998440 0.216003260
0.861774630 0.590076730 0.044891270
0.593606710 0.594395920 0.743487680
0.834137330 0.176962410 0.040919320
0.584238500 0.178295460 0.714758690
0.011128970 0.593396900 0.151330950
0.933298670 0.174772140 0.601507120
0.182866080 0.173351300 0.155857800
0.262310970 0.593890800 0.106460140
0.026302470 0.622216900 0.736240640
0.933034120 0.173441490 0.101158290
0.183617480 0.175037690 0.654530650
0.938143360 0.622406270 0.518000470
0.513155530 0.594079620 0.152900660
0.433430800 0.174539040 0.601234650
0.683132760 0.173513690 0.155732010
0.761537190 0.594294170 0.104762480
0.433015080 0.173441140 0.101266870
0.683500120 0.174906230 0.654623180
0.438004360 0.725509900 0.650413360
0.448193870 0.683508520 0.644560990
0.797520920 0.674822330 0.717961540
0.366402390 0.679732330 0.392994590
0.560282340 0.679289350 0.880440670
0.123923550 0.667767670 0.546148540
0.456201500 0.786112820 0.637659740
0.581605880 0.765018840 0.512991170
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)
0.84847477 0.30726706 0.06305777
0.84881059 0.38526977 0.44489326
0.09845802 0.30712133 0.19318792
0.09855428 0.38336049 0.31814362
0.85608302 0.54096151 0.43693968
0.10346259 0.53748140 0.30749526
0.85062538 0.45893927 0.06458008
0.84525504 0.22935746 0.44214499
0.09951150 0.45844030 0.19306781
0.09515200 0.22861695 0.31403809
0.33154024 0.65739353 0.52869973
0.84899405 0.30774206 0.56464464
0.84950354 0.38393021 0.93905271
0.09909454 0.30838011 0.69385379
0.09941554 0.38657520 0.81226783
0.85108128 0.53783323 0.94919632
0.10228846 0.54167681 0.82479939
0.85000246 0.46394225 0.56292362
0.84520531 0.22854110 0.94256383
0.09907060 0.46531163 0.69344755
0.09533381 0.22950017 0.81476028
0.34833118 0.30706846 0.06303685
0.34886280 0.38539879 0.44444842
0.59831500 0.30725696 0.19323339
0.59914427 0.38366781 0.31790577
0.35392599 0.54007158 0.43456027
0.60634861 0.53834720 0.30884630
0.35068209 0.45796704 0.06729634
0.34519462 0.22933482 0.44201052
0.60204180 0.45902485 0.19342576
0.59519824 0.22868034 0.31406893
0.34866567 0.30781827 0.56420086
0.34917421 0.38368127 0.93935785
0.59861799 0.30791389 0.69343604
0.59923980 0.38577868 0.81249552
0.35105928 0.53652580 0.95242319
0.59876435 0.53954141 0.82435593
0.34890316 0.46381263 0.56332802
0.34517167 0.22846479 0.94266720
0.59943584 0.46407639 0.69266605
0.59510496 0.22927522 0.81473849
0.59692780 0.65893033 0.74319195
0.35395142 0.59313494 0.52250815
0.11079121 0.58976675 0.21188147
0.33425471 0.17803600 0.54111606
0.08397351 0.17690938 0.21606637
0.36304482 0.58879419 0.04769394
0.12562828 0.59867119 0.75410095
0.33410746 0.17690231 0.04102455
0.08431022 0.17859657 0.71456329
0.85384439 0.59330343 0.52755876
0.61438640 0.59017618 0.21212418
0.83410010 0.17808697 0.54132515
0.58425813 0.17699844 0.21600326
0.86177463 0.59007673 0.04489127
0.59360671 0.59439592 0.74348768
0.83413733 0.17696241 0.04091932
0.58423850 0.17829546 0.71475869
0.01112897 0.59339690 0.15133095
0.93329867 0.17477214 0.60150712
0.18286608 0.17335130 0.15585780
0.26231097 0.59389080 0.10646014
0.02630247 0.62221690 0.73624064
0.93303412 0.17344149 0.10115829
0.18361748 0.17503769 0.65453065
0.93814336 0.62240627 0.51800047
0.51315553 0.59407962 0.15290066
0.43343080 0.17453904 0.60123465
0.68313276 0.17351369 0.15573201
0.76153719 0.59429417 0.10476248
0.43301508 0.17344114 0.10126687
0.68350012 0.17490623 0.65462318
0.43800436 0.72550990 0.65041336
0.44819387 0.68350852 0.64456099
0.79752092 0.67482233 0.71796154
0.36640239 0.67973233 0.39299459
0.56028234 0.67928935 0.88044067
0.12392355 0.66776767 0.54614854
0.45620150 0.78611282 0.63765974
0.58160588 0.76501884 0.51299117
position of ions in cartesian coordinates (Angst):
6.50194701 7.78190701 0.68337345
6.50452043 9.75741925 4.82142393
0.75449365 7.77821623 2.09362772
0.75523130 9.70906444 3.44780513
6.56024979 13.70049939 4.73522892
0.79284417 13.61236143 3.33240608
6.51842735 11.62318774 0.69987112
6.47727390 5.80875290 4.79164021
0.76256658 11.61055073 2.09232605
0.72915929 5.78999860 3.40331243
2.54062601 16.64928002 5.72965644
6.50592630 7.79393696 6.11920077
6.50983058 9.72349328 10.17675837
0.75937137 7.81009634 7.51947392
0.76183122 9.79048083 8.80275766
6.52192096 13.62127195 10.28668731
0.78384670 13.71861523 8.93856544
6.51365385 11.74989421 6.10054963
6.47689281 5.78807761 10.21480929
0.75918791 11.78457540 7.51507140
0.73055252 5.81236721 8.82976899
2.66929667 7.77687723 0.68314673
2.67337052 9.76068684 4.81660308
4.58494768 7.78165122 2.09412049
4.59130246 9.71684769 3.44522748
2.71217025 13.67796085 4.70944263
4.64651003 13.63428886 3.34704765
2.68731192 11.59856485 0.72930793
2.64526089 5.80817952 4.79018293
4.61350652 11.62535516 2.09620525
4.56106363 5.79160403 3.40364665
2.67185990 7.79586707 6.11439141
2.67575689 9.71718858 10.18006525
4.58726952 7.79828876 7.51494666
4.59203451 9.77030801 8.80522520
2.69020237 13.58815972 10.32165774
4.58839109 13.66453366 8.93375955
2.67367981 11.74661143 6.10493222
2.64508502 5.78614496 10.21592954
4.59353679 11.75329147 7.50660208
4.56034882 5.80667008 8.82953285
4.57431742 16.68820132 8.05416439
2.71236513 15.02185412 5.66255667
0.84900412 14.93655066 2.29621458
2.56142727 4.50897534 5.86421543
0.64349740 4.48044234 2.34156743
2.78204876 14.91191941 0.51687163
0.96270207 15.16206629 8.17238806
2.56029888 4.48026328 0.44459371
0.64607765 4.52317245 7.74390816
6.54309495 15.02612133 5.71729145
4.70810442 14.94691997 2.29884489
6.39179248 4.51026622 5.86648140
4.47722848 4.48269789 2.34088349
6.60386517 14.94440128 0.48649836
4.54886758 15.05378995 8.05736929
6.39207777 4.48178539 0.44345331
4.47707805 4.51554648 7.74602576
0.08528241 15.02848857 1.64001285
7.15196104 4.42631417 6.51868905
1.40132106 4.39032969 1.68907150
2.01011519 15.04099718 1.15373622
0.20155846 15.75838965 7.97883124
7.14993376 4.39261386 1.09627869
1.40707911 4.43303954 7.09331883
7.18908638 15.76318568 5.61370577
3.93236214 15.04577927 1.65702421
3.32142356 4.42041063 6.51573622
5.23491465 4.39444242 1.68770828
5.83573564 15.05121301 1.13533823
3.31823786 4.39260500 1.09745540
5.23772977 4.42971016 7.09432160
3.35647121 18.37440883 7.04869869
3.43455445 17.31067348 6.98527503
6.11148256 17.09068529 7.78073588
2.80777815 17.21503694 4.25898455
4.29349960 17.20381794 9.54156446
0.94963856 16.91201756 5.91875373
3.49591771 19.90925050 6.91048439
4.45690402 19.37502015 5.55941869
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2358
Maximum index for augmentation-charges 4211 (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) : 0.2097959E+04 (-0.1159914E+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 = 22477.06843545
-Hartree energ DENC = -36660.77952624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71736052
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01012819
eigenvalues EBANDS = -528.14473398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.95901683 eV
energy without entropy = 2097.94888864 energy(sigma->0) = 2097.95564077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236670E+04 (-0.2145932E+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 = 22477.06843545
-Hartree energ DENC = -36660.77952624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71736052
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00431437
eigenvalues EBANDS = -2764.80863538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.71069839 eV
energy without entropy = -138.71501276 energy(sigma->0) = -138.71213651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3249071E+03 (-0.3193192E+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 = 22477.06843545
-Hartree energ DENC = -36660.77952624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71736052
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03163958
eigenvalues EBANDS = -3089.67978572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.61780268 eV
energy without entropy = -463.58616311 energy(sigma->0) = -463.60725616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1307167E+02 (-0.1302814E+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 = 22477.06843545
-Hartree energ DENC = -36660.77952624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71736052
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02972165
eigenvalues EBANDS = -3102.75337207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.68947109 eV
energy without entropy = -476.65974945 energy(sigma->0) = -476.67956388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4448828E+00 (-0.4446830E+00)
number of electron 325.9999936 magnetization
augmentation part 12.3292643 magnetization
Broyden mixing:
rms(total) = 0.43276E+01 rms(broyden)= 0.43246E+01
rms(prec ) = 0.45298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -36660.77952624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71736052
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02967603
eigenvalues EBANDS = -3103.19830048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.13435390 eV
energy without entropy = -477.10467786 energy(sigma->0) = -477.12446189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2323876E+02 (-0.1487527E+02)
number of electron 325.9999959 magnetization
augmentation part 7.8860775 magnetization
Broyden mixing:
rms(total) = 0.41742E+01 rms(broyden)= 0.41721E+01
rms(prec ) = 0.45791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5288
0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37051.67846104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86094763
PAW double counting = 19955.94975560 -19287.48010694
entropy T*S EENTRO = 0.01883361
eigenvalues EBANDS = -2709.51687104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.89559253 eV
energy without entropy = -453.91442614 energy(sigma->0) = -453.90187040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3856113E+00 (-0.8311915E+01)
number of electron 325.9999960 magnetization
augmentation part 9.5994828 magnetization
Broyden mixing:
rms(total) = 0.21816E+01 rms(broyden)= 0.21786E+01
rms(prec ) = 0.23190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
1.1592 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37085.73083174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39279423
PAW double counting = 23488.15339008 -22817.74982118
entropy T*S EENTRO = -0.02038829
eigenvalues EBANDS = -2675.50543399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.50998124 eV
energy without entropy = -453.48959295 energy(sigma->0) = -453.50318515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6601077E+01 (-0.9855259E+00)
number of electron 325.9999961 magnetization
augmentation part 9.6463641 magnetization
Broyden mixing:
rms(total) = 0.13620E+01 rms(broyden)= 0.13619E+01
rms(prec ) = 0.14977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
0.4006 0.9471 1.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37134.06067313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21286566
PAW double counting = 29033.78366423 -28364.32940862
entropy T*S EENTRO = -0.01560777
eigenvalues EBANDS = -2624.45005415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.90890412 eV
energy without entropy = -446.89329636 energy(sigma->0) = -446.90370153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3194991E+00 (-0.2476104E+01)
number of electron 325.9999958 magnetization
augmentation part 8.8366616 magnetization
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11776E+01
rms(prec ) = 0.12370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
1.9580 0.9635 0.3855 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37160.88439003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52168565
PAW double counting = 34773.13716049 -34104.82851866
entropy T*S EENTRO = 0.05131742
eigenvalues EBANDS = -2603.17596777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.22840326 eV
energy without entropy = -447.27972068 energy(sigma->0) = -447.24550907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8172359E+00 (-0.3213749E+00)
number of electron 325.9999963 magnetization
augmentation part 8.7955860 magnetization
Broyden mixing:
rms(total) = 0.10890E+01 rms(broyden)= 0.10884E+01
rms(prec ) = 0.11468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
1.8709 0.9629 0.4013 0.5560 0.5560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37161.54692451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54347273
PAW double counting = 34865.06153445 -34196.49705931
entropy T*S EENTRO = 0.02692925
eigenvalues EBANDS = -2601.94942961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41116734 eV
energy without entropy = -446.43809659 energy(sigma->0) = -446.42014376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9663613E+00 (-0.6659348E-01)
number of electron 325.9999957 magnetization
augmentation part 8.8630833 magnetization
Broyden mixing:
rms(total) = 0.89770E+00 rms(broyden)= 0.89739E+00
rms(prec ) = 0.95132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
1.4507 1.4507 1.3785 0.8618 0.4042 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37160.83469270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16467789
PAW double counting = 34400.58509351 -33731.60101343
entropy T*S EENTRO = 0.00449050
eigenvalues EBANDS = -2601.71367145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44480603 eV
energy without entropy = -445.44929652 energy(sigma->0) = -445.44630286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2163094E+00 (-0.1088130E+01)
number of electron 325.9999961 magnetization
augmentation part 9.6869876 magnetization
Broyden mixing:
rms(total) = 0.12062E+01 rms(broyden)= 0.11959E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
2.2597 0.8711 0.8711 0.9800 0.9800 0.3897 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37169.25546955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32094790
PAW double counting = 33410.13769736 -32740.25543833
entropy T*S EENTRO = -0.01075247
eigenvalues EBANDS = -2593.54840999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66111542 eV
energy without entropy = -445.65036295 energy(sigma->0) = -445.65753127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1338425E+01 (-0.1363493E+00)
number of electron 325.9999965 magnetization
augmentation part 8.9662779 magnetization
Broyden mixing:
rms(total) = 0.53304E+00 rms(broyden)= 0.51599E+00
rms(prec ) = 0.56375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
2.3491 0.9944 0.9944 0.8201 0.8201 0.4116 0.4116 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37170.18845781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90736438
PAW double counting = 34669.25085058 -33999.73677428
entropy T*S EENTRO = 0.02046036
eigenvalues EBANDS = -2592.52644366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32269077 eV
energy without entropy = -444.34315114 energy(sigma->0) = -444.32951090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1147018E+00 (-0.3193162E-01)
number of electron 325.9999964 magnetization
augmentation part 9.0783605 magnetization
Broyden mixing:
rms(total) = 0.20836E+00 rms(broyden)= 0.20819E+00
rms(prec ) = 0.22338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
2.3063 1.2337 1.2337 0.9460 0.6171 0.6171 0.4960 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37173.75719975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91157490
PAW double counting = 34681.70505770 -34012.16763912
entropy T*S EENTRO = -0.02528119
eigenvalues EBANDS = -2588.82481119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20798900 eV
energy without entropy = -444.18270782 energy(sigma->0) = -444.19956194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1207069E-01 (-0.5843460E-02)
number of electron 325.9999963 magnetization
augmentation part 9.1469239 magnetization
Broyden mixing:
rms(total) = 0.97449E-01 rms(broyden)= 0.96265E-01
rms(prec ) = 0.99190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.4514 1.4229 1.4229 1.0832 1.0832 0.6823 0.6823 0.4826 0.3793 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37176.60425840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91301388
PAW double counting = 34670.53802363 -34000.94745180
entropy T*S EENTRO = -0.02690188
eigenvalues EBANDS = -2586.01865339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19591831 eV
energy without entropy = -444.16901643 energy(sigma->0) = -444.18695102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3103785E-01 (-0.3676984E-02)
number of electron 325.9999963 magnetization
augmentation part 9.2114295 magnetization
Broyden mixing:
rms(total) = 0.13928E+00 rms(broyden)= 0.13804E+00
rms(prec ) = 0.15311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
2.4392 2.0778 1.2368 1.2368 0.9762 0.9762 0.6323 0.6323 0.4796 0.3819
0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37182.19160689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10369798
PAW double counting = 34780.21646287 -34110.60602035
entropy T*S EENTRO = -0.05256428
eigenvalues EBANDS = -2580.64723514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22695616 eV
energy without entropy = -444.17439188 energy(sigma->0) = -444.20943473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3438477E-02 (-0.1084221E-02)
number of electron 325.9999963 magnetization
augmentation part 9.1614997 magnetization
Broyden mixing:
rms(total) = 0.45632E-01 rms(broyden)= 0.45044E-01
rms(prec ) = 0.48740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
2.3296 1.8642 1.5649 1.1533 1.1533 0.8897 0.8897 0.6424 0.6424 0.4796
0.3830 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37183.49038401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17212281
PAW double counting = 34807.30913372 -34137.70031458
entropy T*S EENTRO = -0.03593899
eigenvalues EBANDS = -2579.42844628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22351768 eV
energy without entropy = -444.18757869 energy(sigma->0) = -444.21153802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3263217E-02 (-0.3104894E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1697891 magnetization
Broyden mixing:
rms(total) = 0.48680E-01 rms(broyden)= 0.48676E-01
rms(prec ) = 0.53667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
2.4389 2.0860 2.0860 1.2514 1.2514 0.9828 0.9828 0.6472 0.6472 0.7797
0.4781 0.3829 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37184.11554404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17980943
PAW double counting = 34811.55354726 -34141.94713904
entropy T*S EENTRO = -0.03824130
eigenvalues EBANDS = -2578.80952287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22678090 eV
energy without entropy = -444.18853960 energy(sigma->0) = -444.21403380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4164494E-03 (-0.3761625E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1480013 magnetization
Broyden mixing:
rms(total) = 0.13129E-01 rms(broyden)= 0.12215E-01
rms(prec ) = 0.13324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.7280 2.0915 2.0915 1.2086 1.2086 1.0998 1.0998 0.6479 0.6479 0.7207
0.7207 0.4756 0.3830 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37185.58533327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23890874
PAW double counting = 34836.73641482 -34167.15063893
entropy T*S EENTRO = -0.02998433
eigenvalues EBANDS = -2577.38687405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22719735 eV
energy without entropy = -444.19721302 energy(sigma->0) = -444.21720257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1649666E-02 (-0.8212299E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1449063 magnetization
Broyden mixing:
rms(total) = 0.16347E-01 rms(broyden)= 0.16245E-01
rms(prec ) = 0.17908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.8154 1.8831 1.8831 1.2385 1.2385 1.1627 1.1627 0.9574 0.9574 0.6448
0.6448 0.6373 0.4778 0.3830 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37186.09724057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25903569
PAW double counting = 34849.83067597 -34180.25225291
entropy T*S EENTRO = -0.02862908
eigenvalues EBANDS = -2576.89074576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22884701 eV
energy without entropy = -444.20021793 energy(sigma->0) = -444.21930399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5534778E-03 (-0.3740318E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1552040 magnetization
Broyden mixing:
rms(total) = 0.10704E-01 rms(broyden)= 0.10508E-01
rms(prec ) = 0.11961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.8369 2.0605 2.0605 1.2972 1.2972 1.1695 1.1695 0.9133 0.9133 0.6458
0.6458 0.7284 0.7284 0.4773 0.3830 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37186.54340751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26310710
PAW double counting = 34850.12319248 -34180.54721477
entropy T*S EENTRO = -0.03241809
eigenvalues EBANDS = -2576.44296936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22940049 eV
energy without entropy = -444.19698240 energy(sigma->0) = -444.21859446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7778275E-03 (-0.1182831E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1487682 magnetization
Broyden mixing:
rms(total) = 0.57807E-02 rms(broyden)= 0.56804E-02
rms(prec ) = 0.66320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
3.5839 2.6059 2.6059 1.2257 1.2257 1.2883 1.2883 1.3302 0.6462 0.6462
0.8894 0.8894 0.7439 0.7439 0.4776 0.3829 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37186.88410311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27293101
PAW double counting = 34858.40068036 -34188.83228936
entropy T*S EENTRO = -0.03006312
eigenvalues EBANDS = -2576.10764376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23017832 eV
energy without entropy = -444.20011520 energy(sigma->0) = -444.22015728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2322046E-02 (-0.5766291E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1540396 magnetization
Broyden mixing:
rms(total) = 0.10264E-01 rms(broyden)= 0.10188E-01
rms(prec ) = 0.11313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
3.6326 2.7974 2.2389 1.5566 1.2363 1.2363 1.2433 1.2433 0.6460 0.6460
0.8712 0.8712 0.7653 0.7653 0.3551 0.3829 0.4778 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37188.28588011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29494955
PAW double counting = 34869.17465335 -34199.61996266
entropy T*S EENTRO = -0.03209983
eigenvalues EBANDS = -2574.71447032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23250037 eV
energy without entropy = -444.20040054 energy(sigma->0) = -444.22180042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6271948E-06 (-0.9821122E-05)
number of electron 325.9999963 magnetization
augmentation part 9.1540396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22477.06843545
-Hartree energ DENC = -37188.33696331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29241990
PAW double counting = 34867.09399731 -34197.53867210
entropy T*S EENTRO = -0.03148587
eigenvalues EBANDS = -2574.66210658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23250099 eV
energy without entropy = -444.20101512 energy(sigma->0) = -444.22200570
--------------------------------------------------------------------------------------------------------
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 -89.6891 2 -89.7166 3 -89.6852 4 -89.6920 5 -89.8157
6 -89.8392 7 -89.5581 8 -90.0326 9 -89.5567 10 -90.0250
11 -90.4266 12 -89.6582 13 -89.6979 14 -89.6698 15 -89.7381
16 -89.8083 17 -89.7880 18 -89.6639 19 -90.0271 20 -89.6711
21 -90.0347 22 -89.6817 23 -89.7328 24 -89.6867 25 -89.6893
26 -89.9446 27 -89.8240 28 -89.5249 29 -90.0358 30 -89.5509
31 -90.0261 32 -89.6675 33 -89.6934 34 -89.6660 35 -89.7363
36 -89.7536 37 -89.9120 38 -89.6860 39 -90.0209 40 -89.6982
41 -90.0325 42 -90.3501 43 -76.5191 44 -76.6437 45 -76.8196
46 -76.8238 47 -76.5768 48 -76.3892 49 -76.8205 50 -76.8224
51 -76.3566 52 -76.5969 53 -76.8151 54 -76.8227 55 -76.6394
56 -76.4776 57 -76.8263 58 -76.8160 59 -39.8337 60 -40.1307
61 -40.1620 62 -39.8010 63 -40.1785 64 -40.1618 65 -40.1321
66 -40.1206 67 -39.7603 68 -40.1370 69 -40.1591 70 -39.8051
71 -40.1589 72 -40.1270 73 -37.9467 74 -68.0974 75 -80.6959
76 -80.4280 77 -80.4422 78 -80.9374 79 -79.3751 80 -78.9538
E-fermi : -0.7123 XC(G=0): -5.5696 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1963 2.00000
2 -25.0151 2.00000
3 -24.4886 2.00000
4 -24.4500 2.00000
5 -23.0630 2.00000
6 -21.5595 2.00000
7 -21.5161 2.00000
8 -21.4289 2.00000
9 -21.0289 2.00000
10 -21.0288 2.00000
11 -21.0259 2.00000
12 -21.0228 2.00000
13 -20.8446 2.00000
14 -20.8333 2.00000
15 -20.7083 2.00000
16 -20.6995 2.00000
17 -20.6040 2.00000
18 -20.5999 2.00000
19 -20.5902 2.00000
20 -20.5291 2.00000
21 -20.5138 2.00000
22 -20.2727 2.00000
23 -16.1439 2.00000
24 -12.2008 2.00000
25 -11.5229 2.00000
26 -11.2045 2.00000
27 -11.1258 2.00000
28 -10.7882 2.00000
29 -10.7800 2.00000
30 -10.5733 2.00000
31 -10.4741 2.00000
32 -10.2905 2.00000
33 -10.2532 2.00000
34 -10.1620 2.00000
35 -10.1444 2.00000
36 -10.0643 2.00000
37 -10.0457 2.00000
38 -9.9192 2.00000
39 -9.8974 2.00000
40 -9.8781 2.00000
41 -9.5762 2.00000
42 -9.5362 2.00000
43 -9.4789 2.00000
44 -9.4679 2.00000
45 -9.3376 2.00000
46 -9.2097 2.00000
47 -9.1388 2.00000
48 -9.0070 2.00000
49 -8.9194 2.00000
50 -8.7382 2.00000
51 -8.6916 2.00000
52 -8.5583 2.00000
53 -8.5162 2.00000
54 -8.3167 2.00000
55 -8.1961 2.00000
56 -8.0155 2.00000
57 -7.9495 2.00000
58 -7.8241 2.00000
59 -7.6583 2.00000
60 -7.6376 2.00000
61 -7.5273 2.00000
62 -7.4835 2.00000
63 -7.4260 2.00000
64 -7.4216 2.00000
65 -7.0083 2.00000
66 -6.9689 2.00000
67 -6.9342 2.00000
68 -6.9037 2.00000
69 -6.8409 2.00000
70 -6.8025 2.00000
71 -6.7473 2.00000
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199 3.5007 -0.00000
200 3.5291 -0.00000
201 3.9136 -0.00000
202 3.9249 -0.00000
203 3.9516 -0.00000
204 3.9576 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.174 26.756 0.001 0.001 0.000 0.003 0.002 0.000
26.756 37.340 0.002 0.002 0.000 0.004 0.003 0.000
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0.001 0.002 -0.000 4.293 -0.000 -0.001 8.004 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 -0.003 -0.002 -0.632 0.001 0.000 0.149
------------------------ 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 28426.72240-33895.35443 27945.63499 131.93663 -128.34310 -103.06794
Hartree 32864.76551-27612.55817 31934.49904 115.25293 -131.64242 -69.41077
E(xc) -1327.79420 -1329.26276 -1327.25995 0.14566 -0.04560 -0.15228
Local -65544.88992 57233.43912-64105.70164 -263.72191 268.10858 154.78109
n-local 894.59318 908.27064 910.15072 -3.54569 3.09918 1.29016
augment -24.73843 -18.41063 -26.40293 1.93919 -1.81867 4.18577
Kinetic 4562.47080 4551.75001 4504.67595 18.23095 -10.67284 11.26425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3140189 -17.5695660 -19.8471652 0.2377494 -1.3148680 -1.1097289
in kB -3.2862350 -13.3837433 -15.1187209 0.1811073 -1.0016101 -0.8453440
external PRESSURE = -10.5962330 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)
-----------------------------------------------------------------------------------
6.50195 7.78191 0.68337 -0.005611 0.003338 0.014622
6.50452 9.75742 4.82142 -0.008412 -0.012035 0.004473
0.75449 7.77822 2.09363 -0.004898 0.001980 -0.007281
0.75523 9.70906 3.44781 -0.010606 -0.022999 -0.002139
6.56025 13.70050 4.73523 -0.031550 -0.090896 -0.076622
0.79284 13.61236 3.33241 0.013477 0.002078 0.045738
6.51843 11.62319 0.69987 -0.010425 -0.012211 0.004569
6.47727 5.80875 4.79164 0.000173 0.002565 0.001328
0.76257 11.61055 2.09233 0.022632 0.008501 0.017201
0.72916 5.79000 3.40331 -0.001070 0.007671 -0.002552
2.54063 16.64928 5.72966 -0.046942 -0.164702 -0.066488
6.50593 7.79394 6.11920 -0.002147 -0.001835 -0.004066
6.50983 9.72349 10.17676 -0.005976 -0.035536 0.006440
0.75937 7.81010 7.51947 -0.007479 -0.018168 -0.011861
0.76183 9.79048 8.80276 0.005730 -0.019837 0.009184
6.52192 13.62127 10.28669 0.019030 -0.009500 -0.017833
0.78385 13.71862 8.93857 -0.006561 -0.234757 0.103442
6.51365 11.74989 6.10055 0.000113 0.002697 0.002620
6.47689 5.78808 10.21481 0.000379 0.019560 0.009210
0.75919 11.78458 7.51507 -0.000537 0.030340 0.033140
0.73055 5.81237 8.82977 -0.001576 -0.001257 0.005379
2.66930 7.77688 0.68315 0.006929 0.004332 0.013432
2.67337 9.76069 4.81660 0.008628 -0.004051 -0.008952
4.58495 7.78165 2.09412 0.005618 0.009323 -0.007720
4.59130 9.71685 3.44523 0.015001 -0.025014 -0.003660
2.71217 13.67796 4.70944 0.024824 -0.026130 -0.016219
4.64651 13.63429 3.34705 -0.032095 0.008855 0.039692
2.68731 11.59856 0.72931 0.013319 0.024373 -0.036260
2.64526 5.80818 4.79018 0.001781 -0.002986 -0.000736
4.61351 11.62536 2.09621 -0.021459 0.016325 0.058148
4.56106 5.79160 3.40365 0.006751 0.017438 -0.008293
2.67186 7.79587 6.11439 0.002033 -0.008504 0.007717
2.67576 9.71719 10.18007 0.010306 -0.012987 0.012434
4.58727 7.79829 7.51495 0.008930 -0.000073 -0.001622
4.59203 9.77031 8.80523 -0.000140 -0.005466 0.004869
2.69020 13.58816 10.32166 -0.039587 0.007956 -0.034721
4.58839 13.66453 8.93376 -0.015402 -0.017211 0.017579
2.67368 11.74661 6.10493 0.006732 0.033472 -0.004958
2.64509 5.78614 10.21593 0.001856 0.005815 0.008254
4.59354 11.75329 7.50660 0.014682 0.019596 0.006998
4.56035 5.80667 8.82953 0.004041 -0.003467 0.003624
4.57432 16.68820 8.05416 -0.098076 -0.128758 0.057068
2.71237 15.02185 5.66256 0.057970 -0.001369 -0.036706
0.84900 14.93655 2.29621 0.003347 0.002087 0.012104
2.56143 4.50898 5.86422 -0.004030 -0.003567 0.005545
0.64350 4.48044 2.34157 0.000184 -0.000900 0.000881
2.78205 14.91192 0.51687 0.020677 -0.004599 -0.000651
0.96270 15.16207 8.17239 -0.368689 0.463979 -0.186921
2.56030 4.48026 0.44459 -0.002781 -0.008318 -0.000143
0.64608 4.52317 7.74391 -0.003623 -0.001474 -0.003439
6.54309 15.02612 5.71729 0.078342 0.199941 0.015402
4.70810 14.94692 2.29884 0.014057 -0.006788 0.012796
6.39179 4.51027 5.86648 -0.000151 -0.004236 0.002030
4.47723 4.48270 2.34088 -0.000537 0.003980 0.002908
6.60387 14.94440 0.48650 -0.000751 0.000792 -0.012711
4.54887 15.05379 8.05737 0.004209 -0.018545 -0.038145
6.39208 4.48179 0.44345 0.001574 0.005570 -0.004473
4.47708 4.51555 7.74603 -0.002230 -0.005545 -0.000870
0.08528 15.02849 1.64001 -0.012592 0.009358 0.001056
7.15196 4.42631 6.51869 0.004706 0.001299 0.002356
1.40132 4.39033 1.68907 0.004975 0.003987 0.001455
2.01012 15.04100 1.15374 -0.003659 -0.018324 0.004692
0.20156 15.75839 7.97883 0.278819 -0.258484 0.086123
7.14993 4.39261 1.09628 0.001819 0.004284 -0.001825
1.40708 4.43304 7.09332 0.005037 0.006938 0.000958
7.18909 15.76319 5.61371 -0.125274 -0.135278 0.013009
3.93236 15.04578 1.65702 -0.001854 -0.001751 0.009394
3.32142 4.42041 6.51574 0.004484 0.008753 0.001328
5.23491 4.39444 1.68771 0.000377 0.002193 0.002962
5.83574 15.05121 1.13534 -0.003115 0.012451 0.018155
3.31824 4.39260 1.09746 0.002245 0.002479 -0.002034
5.23773 4.42971 7.09432 0.004124 0.001363 0.000718
3.35647 18.37441 7.04870 0.108720 -0.272342 -0.121388
3.43455 17.31067 6.98528 -0.071938 -0.029916 0.093484
6.11148 17.09069 7.78074 -0.079395 0.011848 -0.005148
2.80778 17.21504 4.25898 0.083180 -0.009244 0.141393
4.29350 17.20382 9.54156 0.065121 0.045185 -0.002732
0.94964 16.91202 5.91875 -0.015070 0.086047 -0.048497
3.49592 19.90925 6.91048 0.178175 0.141704 -0.262162
4.45690 19.37502 5.55942 -0.068870 0.398610 0.123917
-----------------------------------------------------------------------------------
total drift: 0.017050 0.013174 -0.027684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2325009929 eV
energy without entropy= -444.2010151215 energy(sigma->0) = -444.22200570
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.166 1.797
6 0.710 0.926 0.152 1.787
7 0.726 0.939 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.789
17 0.706 0.927 0.168 1.801
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.716
26 0.704 0.916 0.168 1.787
27 0.711 0.920 0.151 1.782
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.152 1.792
37 0.703 0.920 0.170 1.794
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.484 2.065
43 1.236 2.973 0.005 4.214
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.246 2.940 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.191
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.136 0.004 0.000 0.141
74 0.961 2.260 0.008 3.229
75 1.472 3.752 0.005 5.229
76 1.475 3.748 0.006 5.228
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.500 3.572 0.003 5.074
80 1.503 3.551 0.002 5.056
--------------------------------------------------
tot 61.82 110.38 5.01 177.20
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 722.083
User time (sec): 720.435
System time (sec): 1.648
Elapsed time (sec): 722.281
Maximum memory used (kb): 1579888.
Average memory used (kb): N/A
Minor page faults: 161826
Major page faults: 0
Voluntary context switches: 9109