iterations/neb0_image06_iter31_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 15:09:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.321 0.657 0.522- 76 1.58 43 1.60 78 1.61 74 1.75
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.69 16 2.34 36 2.35 20 2.41
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.350 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.432- 43 1.66 27 2.34 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.35 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 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.357 0.595 0.517- 11 1.60 26 1.66
44 0.112 0.590 0.211- 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 0.046- 62 1.01 36 1.69
48 0.134 0.603 0.770- 63 0.95 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.060 0.623 0.717- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.653- 79 0.95
74 0.469 0.686 0.623- 80 1.55 11 1.75 42 1.79
75 0.798 0.679 0.719- 42 1.59
76 0.313 0.677 0.384- 11 1.58
77 0.546 0.681 0.872- 42 1.59
78 0.127 0.669 0.572- 11 1.61
79 0.432 0.789 0.665- 73 0.95
80 0.584 0.706 0.514- 74 1.55
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)
0.848957620 0.307564200 0.062999500
0.849468470 0.385202220 0.444215600
0.098889760 0.307301170 0.192452870
0.098844900 0.383447920 0.317814140
0.856838050 0.541179080 0.436544750
0.103189440 0.537555160 0.307208650
0.848104460 0.458851000 0.066301970
0.845322700 0.229677390 0.442008710
0.099472150 0.458553700 0.191649350
0.095141820 0.228923440 0.313992550
0.320757690 0.656819880 0.521830410
0.849378320 0.307923710 0.565038500
0.849326930 0.384236850 0.938959990
0.099123300 0.308754040 0.693929370
0.099925400 0.387061750 0.813257000
0.850141920 0.537258500 0.948546730
0.100197020 0.541756710 0.825013220
0.850836980 0.464063480 0.561902210
0.845363730 0.228916120 0.942472250
0.099727880 0.465866210 0.691599390
0.095482500 0.229942170 0.815049710
0.349048580 0.307548060 0.063114220
0.349501210 0.385040810 0.443453860
0.599061180 0.307689680 0.192482790
0.600050930 0.383624710 0.318408780
0.354227100 0.539837250 0.432289620
0.606802920 0.539496400 0.310373680
0.352133110 0.458848390 0.067960320
0.345167970 0.229433230 0.441832280
0.601324570 0.459707380 0.195655470
0.595310080 0.229272430 0.314039960
0.348734980 0.307726070 0.564868000
0.350260260 0.384372230 0.939610590
0.598990500 0.308282820 0.693274330
0.599678740 0.386352120 0.812470520
0.348800710 0.536705660 0.950798370
0.597809940 0.539429700 0.824821710
0.350352250 0.463877950 0.563061440
0.345411040 0.228905190 0.942640890
0.601058090 0.464659200 0.691381210
0.595312510 0.229621620 0.814918430
0.603778360 0.659018580 0.741245230
0.356686620 0.594532700 0.517083100
0.111827200 0.589934910 0.210902670
0.334383960 0.177962330 0.540719550
0.084054060 0.177131600 0.216000950
0.364149020 0.589153750 0.046431670
0.133744660 0.603221580 0.770087040
0.334203090 0.177264260 0.041033760
0.084402330 0.179171180 0.714241270
0.858627980 0.593187410 0.532692830
0.613804740 0.591113410 0.212368840
0.834160250 0.178279570 0.541083720
0.584442690 0.177516800 0.215932160
0.862013210 0.589867180 0.043904290
0.594049500 0.595948550 0.743779000
0.834330950 0.177293760 0.040903390
0.584255260 0.178686180 0.714558360
0.012501120 0.593500770 0.150097400
0.933347690 0.175143240 0.601316240
0.183049140 0.173737670 0.155835930
0.263318760 0.593572010 0.105474130
0.059864710 0.622740400 0.717152870
0.933268800 0.173870490 0.101123000
0.183872420 0.175634290 0.654364060
0.944878160 0.620938820 0.524003400
0.513978160 0.594034150 0.151421300
0.433447400 0.174705640 0.600981020
0.683376920 0.174061610 0.155731500
0.762979210 0.593891170 0.104540380
0.433211560 0.173934950 0.101211640
0.683584460 0.175383120 0.654472380
0.435423360 0.751683820 0.653426590
0.468951680 0.686374860 0.622992660
0.797959760 0.679045540 0.719468510
0.313208940 0.677013790 0.384202010
0.545940510 0.681180290 0.872084220
0.126859340 0.668657020 0.572039780
0.432222500 0.788931570 0.664703580
0.584356460 0.705829760 0.514397530
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)
0.84895762 0.30756420 0.06299950
0.84946847 0.38520222 0.44421560
0.09888976 0.30730117 0.19245287
0.09884490 0.38344792 0.31781414
0.85683805 0.54117908 0.43654475
0.10318944 0.53755516 0.30720865
0.84810446 0.45885100 0.06630197
0.84532270 0.22967739 0.44200871
0.09947215 0.45855370 0.19164935
0.09514182 0.22892344 0.31399255
0.32075769 0.65681988 0.52183041
0.84937832 0.30792371 0.56503850
0.84932693 0.38423685 0.93895999
0.09912330 0.30875404 0.69392937
0.09992540 0.38706175 0.81325700
0.85014192 0.53725850 0.94854673
0.10019702 0.54175671 0.82501322
0.85083698 0.46406348 0.56190221
0.84536373 0.22891612 0.94247225
0.09972788 0.46586621 0.69159939
0.09548250 0.22994217 0.81504971
0.34904858 0.30754806 0.06311422
0.34950121 0.38504081 0.44345386
0.59906118 0.30768968 0.19248279
0.60005093 0.38362471 0.31840878
0.35422710 0.53983725 0.43228962
0.60680292 0.53949640 0.31037368
0.35213311 0.45884839 0.06796032
0.34516797 0.22943323 0.44183228
0.60132457 0.45970738 0.19565547
0.59531008 0.22927243 0.31403996
0.34873498 0.30772607 0.56486800
0.35026026 0.38437223 0.93961059
0.59899050 0.30828282 0.69327433
0.59967874 0.38635212 0.81247052
0.34880071 0.53670566 0.95079837
0.59780994 0.53942970 0.82482171
0.35035225 0.46387795 0.56306144
0.34541104 0.22890519 0.94264089
0.60105809 0.46465920 0.69138121
0.59531251 0.22962162 0.81491843
0.60377836 0.65901858 0.74124523
0.35668662 0.59453270 0.51708310
0.11182720 0.58993491 0.21090267
0.33438396 0.17796233 0.54071955
0.08405406 0.17713160 0.21600095
0.36414902 0.58915375 0.04643167
0.13374466 0.60322158 0.77008704
0.33420309 0.17726426 0.04103376
0.08440233 0.17917118 0.71424127
0.85862798 0.59318741 0.53269283
0.61380474 0.59111341 0.21236884
0.83416025 0.17827957 0.54108372
0.58444269 0.17751680 0.21593216
0.86201321 0.58986718 0.04390429
0.59404950 0.59594855 0.74377900
0.83433095 0.17729376 0.04090339
0.58425526 0.17868618 0.71455836
0.01250112 0.59350077 0.15009740
0.93334769 0.17514324 0.60131624
0.18304914 0.17373767 0.15583593
0.26331876 0.59357201 0.10547413
0.05986471 0.62274040 0.71715287
0.93326880 0.17387049 0.10112300
0.18387242 0.17563429 0.65436406
0.94487816 0.62093882 0.52400340
0.51397816 0.59403415 0.15142130
0.43344740 0.17470564 0.60098102
0.68337692 0.17406161 0.15573150
0.76297921 0.59389117 0.10454038
0.43321156 0.17393495 0.10121164
0.68358446 0.17538312 0.65447238
0.43542336 0.75168382 0.65342659
0.46895168 0.68637486 0.62299266
0.79795976 0.67904554 0.71946851
0.31320894 0.67701379 0.38420201
0.54594051 0.68118029 0.87208422
0.12685934 0.66865702 0.57203978
0.43222250 0.78893157 0.66470358
0.58435646 0.70582976 0.51439753
position of ions in cartesian coordinates (Angst):
6.50564714 7.78943244 0.68274196
6.50956183 9.75570846 4.81407995
0.75780212 7.78277089 2.08566179
0.75745835 9.71127871 3.44423447
6.56603566 13.70600962 4.73094896
0.79075100 13.61422949 3.32930001
6.49910929 11.62095220 0.71853169
6.47779238 5.81685551 4.79016331
0.76226503 11.61342272 2.07695383
0.72908128 5.79776083 3.40281890
2.45799825 16.63475164 5.65521183
6.50887100 7.79853746 6.12346913
6.50847720 9.73125931 10.17575354
0.75959176 7.81956657 7.52029300
0.76573833 9.80280329 8.81347756
6.51472255 13.60671622 10.27964754
0.76781978 13.72063879 8.94088277
6.52004886 11.75296451 6.08948034
6.47810680 5.79757544 10.21381682
0.76422472 11.79862081 7.49504241
0.73169195 5.82356139 8.83290562
2.67479417 7.78902368 0.68398521
2.67826272 9.75162056 4.80582478
4.59066573 7.79261037 2.08598604
4.59825028 9.71575613 3.45067874
2.71447769 13.67202616 4.68483501
4.64999146 13.66339373 3.36360027
2.69843124 11.62088609 0.73650366
2.64505667 5.81067187 4.78825129
4.60801031 11.64264105 2.12036920
4.56192067 5.80659942 3.40333270
2.67239103 7.79353199 6.12162138
2.68407940 9.73468797 10.18280426
4.59012410 7.80763236 7.51319417
4.59539815 9.78483106 8.80495427
2.67289472 13.59271489 10.30404914
4.58107735 13.66170447 8.93880732
2.68478433 11.74826574 6.10204322
2.64691934 5.79729862 10.21564441
4.60596825 11.76805183 7.49267793
4.56193930 5.81544307 8.83148290
4.62681395 16.69043636 8.03306728
2.73332524 15.05725407 5.60376400
0.85694302 14.94080952 2.28560707
2.56241772 4.50710956 5.85991835
0.64411467 4.48607033 2.34085846
2.79051036 14.92102570 0.50319208
1.02489870 15.27731038 8.34563348
2.56103170 4.48943010 0.44469353
0.64678350 4.53772514 7.74041835
6.57975207 15.02318298 5.77293070
4.70364710 14.97065644 2.30149633
6.39225341 4.51514405 5.86386496
4.47864278 4.49582598 2.34011296
6.60569343 14.93909417 0.47580221
4.55226072 15.09311217 8.06052641
6.39356150 4.49017722 0.44328067
4.47720648 4.52544193 7.74385473
0.09579733 15.03111920 1.62664455
7.15233668 4.43571272 6.51662044
1.40272386 4.40011498 1.68883449
2.01783799 15.03292344 1.14305057
0.45874926 15.77164792 7.77197211
7.15173214 4.40347880 1.09589624
1.40903274 4.44814916 7.09151345
7.24069583 15.72602074 5.67876109
3.93866604 15.04462769 1.64099200
3.32155077 4.42462998 6.51298757
5.23678568 4.40831915 1.68770276
5.84678598 15.04100655 1.13293128
3.31974351 4.40511133 1.09685686
5.23837608 4.44178797 7.09268734
3.33669275 19.03729476 7.08135385
3.59362362 17.38326698 6.75153343
6.11484544 17.19764316 7.79706730
2.40015143 17.14618665 4.16369707
4.18359672 17.25170826 9.45100343
0.97213581 16.93454142 6.19934383
3.31216424 19.98063873 7.20356552
4.47798199 17.87598567 5.57465978
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2364
Maximum index for augmentation-charges 4213 (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) : 0.2096303E+04 (-0.1161290E+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 = 23423.15359800
-Hartree energ DENC = -37596.90072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40811514
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01302582
eigenvalues EBANDS = -540.43202605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.30329307 eV
energy without entropy = 2096.31631889 energy(sigma->0) = 2096.30763501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237320E+04 (-0.2151391E+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 = 23423.15359800
-Hartree energ DENC = -37596.90072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40811514
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339850
eigenvalues EBANDS = -2777.76796885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.01622541 eV
energy without entropy = -141.01962391 energy(sigma->0) = -141.01735825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3210353E+03 (-0.3178366E+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 = 23423.15359800
-Hartree energ DENC = -37596.90072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40811514
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320573
eigenvalues EBANDS = -3098.80303082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.05148015 eV
energy without entropy = -462.05468588 energy(sigma->0) = -462.05254873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1268474E+02 (-0.1262174E+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 = 23423.15359800
-Hartree energ DENC = -37596.90072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40811514
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340752
eigenvalues EBANDS = -3111.48797413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.73622167 eV
energy without entropy = -474.73962919 energy(sigma->0) = -474.73735751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4294089E+00 (-0.4290544E+00)
number of electron 325.9999870 magnetization
augmentation part 11.8294655 magnetization
Broyden mixing:
rms(total) = 0.42240E+01 rms(broyden)= 0.42198E+01
rms(prec ) = 0.43782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -37596.90072108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40811514
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341683
eigenvalues EBANDS = -3111.91739231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16563055 eV
energy without entropy = -475.16904737 energy(sigma->0) = -475.16676949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2947393E+02 (-0.1255788E+02)
number of electron 325.9999875 magnetization
augmentation part 9.5099172 magnetization
Broyden mixing:
rms(total) = 0.24825E+01 rms(broyden)= 0.24816E+01
rms(prec ) = 0.25093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -37990.17982896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26155367
PAW double counting = 19907.66545647 -19238.20052897
entropy T*S EENTRO = 0.00374676
eigenvalues EBANDS = -2708.27756968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69169851 eV
energy without entropy = -445.69544527 energy(sigma->0) = -445.69294743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1713245E+00 (-0.1619650E+01)
number of electron 325.9999875 magnetization
augmentation part 8.9332372 magnetization
Broyden mixing:
rms(total) = 0.10492E+01 rms(broyden)= 0.10490E+01
rms(prec ) = 0.10743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
1.1985 1.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38060.26392210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21150959
PAW double counting = 28304.77985434 -27635.42395379
entropy T*S EENTRO = 0.00325554
eigenvalues EBANDS = -2644.20523879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86302300 eV
energy without entropy = -445.86627854 energy(sigma->0) = -445.86410818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5070571E+00 (-0.1882818E+00)
number of electron 325.9999875 magnetization
augmentation part 9.1601505 magnetization
Broyden mixing:
rms(total) = 0.44904E+00 rms(broyden)= 0.44900E+00
rms(prec ) = 0.46266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
1.0419 1.0419 2.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38074.43119193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04373188
PAW double counting = 31601.28336895 -30931.64241586
entropy T*S EENTRO = 0.00670420
eigenvalues EBANDS = -2631.65163531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35596587 eV
energy without entropy = -445.36267007 energy(sigma->0) = -445.35820060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6462882E-01 (-0.5336279E-01)
number of electron 325.9999875 magnetization
augmentation part 9.2183980 magnetization
Broyden mixing:
rms(total) = 0.86293E-01 rms(broyden)= 0.86245E-01
rms(prec ) = 0.91900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
2.4958 1.0902 1.0902 1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38122.87061478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22788069
PAW double counting = 34654.51458117 -33985.09411686
entropy T*S EENTRO = 0.01995032
eigenvalues EBANDS = -2587.12448979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29133705 eV
energy without entropy = -445.31128737 energy(sigma->0) = -445.29798716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8670574E-02 (-0.1354079E-01)
number of electron 325.9999875 magnetization
augmentation part 9.1853029 magnetization
Broyden mixing:
rms(total) = 0.57196E-01 rms(broyden)= 0.57133E-01
rms(prec ) = 0.60818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.4383 1.1879 1.0385 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38133.87872120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95327034
PAW double counting = 35014.70017817 -34345.24606608
entropy T*S EENTRO = 0.00695459
eigenvalues EBANDS = -2576.87109566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30000762 eV
energy without entropy = -445.30696222 energy(sigma->0) = -445.30232582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2787995E-02 (-0.1914278E-02)
number of electron 325.9999875 magnetization
augmentation part 9.1859358 magnetization
Broyden mixing:
rms(total) = 0.31283E-01 rms(broyden)= 0.31210E-01
rms(prec ) = 0.35531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.5007 1.8008 1.0339 1.0339 0.8713 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38133.59462459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89300258
PAW double counting = 34919.53679858 -34250.01957831
entropy T*S EENTRO = 0.02032137
eigenvalues EBANDS = -2577.17418745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30279562 eV
energy without entropy = -445.32311699 energy(sigma->0) = -445.30956941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2794796E-02 (-0.8223267E-03)
number of electron 325.9999875 magnetization
augmentation part 9.1904500 magnetization
Broyden mixing:
rms(total) = 0.15988E-01 rms(broyden)= 0.15974E-01
rms(prec ) = 0.19034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.5358 2.2767 0.9736 0.9736 0.9822 0.9822 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38135.71771528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98040711
PAW double counting = 34904.06846216 -34234.51211796
entropy T*S EENTRO = 0.01602281
eigenvalues EBANDS = -2575.17612146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30559041 eV
energy without entropy = -445.32161322 energy(sigma->0) = -445.31093135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2084640E-02 (-0.2671479E-03)
number of electron 325.9999875 magnetization
augmentation part 9.1927340 magnetization
Broyden mixing:
rms(total) = 0.79041E-02 rms(broyden)= 0.78784E-02
rms(prec ) = 0.10799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.7174 2.3930 1.0078 1.0078 1.0338 1.0338 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38137.77637860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07738229
PAW double counting = 34878.99912743 -34209.42951352
entropy T*S EENTRO = 0.01309914
eigenvalues EBANDS = -2573.22686400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30767505 eV
energy without entropy = -445.32077419 energy(sigma->0) = -445.31204143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1837575E-02 (-0.1182426E-03)
number of electron 325.9999875 magnetization
augmentation part 9.1911209 magnetization
Broyden mixing:
rms(total) = 0.48403E-02 rms(broyden)= 0.48337E-02
rms(prec ) = 0.73658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.7515 2.4028 1.0472 1.0472 1.0339 1.0339 0.8527 0.8527 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38138.92778780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12860490
PAW double counting = 34866.60506743 -34197.03649697
entropy T*S EENTRO = 0.01460858
eigenvalues EBANDS = -2572.12898097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30951263 eV
energy without entropy = -445.32412121 energy(sigma->0) = -445.31438215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1175592E-02 (-0.2912784E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1916987 magnetization
Broyden mixing:
rms(total) = 0.36601E-02 rms(broyden)= 0.36588E-02
rms(prec ) = 0.58377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
2.9443 2.3898 1.5450 1.1346 1.1346 0.9522 0.9522 1.0317 0.7660 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.20550334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13416999
PAW double counting = 34858.19114080 -34188.62457086
entropy T*S EENTRO = 0.01410374
eigenvalues EBANDS = -2571.85550075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31068822 eV
energy without entropy = -445.32479196 energy(sigma->0) = -445.31538947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2266227E-02 (-0.3454273E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1922073 magnetization
Broyden mixing:
rms(total) = 0.22934E-02 rms(broyden)= 0.22916E-02
rms(prec ) = 0.36553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
3.4865 2.5241 2.3913 0.9310 0.9310 1.0317 1.0317 0.9504 0.9504 0.7752
0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.83894233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15775562
PAW double counting = 34850.81399565 -34181.25200853
entropy T*S EENTRO = 0.01421607
eigenvalues EBANDS = -2571.24344314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31295445 eV
energy without entropy = -445.32717052 energy(sigma->0) = -445.31769314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1694828E-02 (-0.2790058E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1928489 magnetization
Broyden mixing:
rms(total) = 0.22444E-02 rms(broyden)= 0.22423E-02
rms(prec ) = 0.27691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
3.8654 2.4904 2.4904 0.9595 0.9595 1.0327 1.0327 1.0505 0.8217 0.8217
0.8415 0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38140.04107706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16073683
PAW double counting = 34846.69222842 -34177.13297493
entropy T*S EENTRO = 0.01451840
eigenvalues EBANDS = -2571.04355314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31464928 eV
energy without entropy = -445.32916768 energy(sigma->0) = -445.31948874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6835287E-03 (-0.1376576E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1933326 magnetization
Broyden mixing:
rms(total) = 0.15756E-02 rms(broyden)= 0.15743E-02
rms(prec ) = 0.19103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
4.5879 2.6245 2.3884 1.4193 1.4193 1.0022 1.0022 0.7782 0.7782 0.9533
0.9533 0.9005 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38140.04898437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16210193
PAW double counting = 34852.31583410 -34182.75568296
entropy T*S EENTRO = 0.01443970
eigenvalues EBANDS = -2571.03851341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31533280 eV
energy without entropy = -445.32977250 energy(sigma->0) = -445.32014604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5119768E-03 (-0.9374048E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1928458 magnetization
Broyden mixing:
rms(total) = 0.15213E-02 rms(broyden)= 0.15203E-02
rms(prec ) = 0.16775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
5.6271 2.8244 2.3340 2.1641 0.9633 0.9633 1.0344 1.0344 1.0436 0.8760
0.7868 0.7868 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.99238132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16325362
PAW double counting = 34859.95862162 -34190.39787837
entropy T*S EENTRO = 0.01448427
eigenvalues EBANDS = -2571.09741681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31584478 eV
energy without entropy = -445.33032905 energy(sigma->0) = -445.32067287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1542618E-03 (-0.2476312E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1928205 magnetization
Broyden mixing:
rms(total) = 0.92918E-03 rms(broyden)= 0.92882E-03
rms(prec ) = 0.10300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
5.9463 2.9334 2.3259 2.3259 1.0655 1.0655 1.0081 1.0081 0.9948 0.8529
0.8529 0.8521 0.8521 0.7866 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.87280256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15931576
PAW double counting = 34860.39051902 -34190.82934519
entropy T*S EENTRO = 0.01451161
eigenvalues EBANDS = -2571.21366989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31599904 eV
energy without entropy = -445.33051066 energy(sigma->0) = -445.32083625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6435490E-04 (-0.3126342E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1929472 magnetization
Broyden mixing:
rms(total) = 0.65105E-03 rms(broyden)= 0.64992E-03
rms(prec ) = 0.72598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
6.4530 2.9986 2.3712 2.3281 0.9806 0.9806 1.1176 1.1176 1.0078 1.0078
1.0558 0.8704 0.7839 0.7839 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.78774098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15723414
PAW double counting = 34859.66501156 -34190.10349778
entropy T*S EENTRO = 0.01456983
eigenvalues EBANDS = -2571.29711237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31606340 eV
energy without entropy = -445.33063323 energy(sigma->0) = -445.32092001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5349167E-04 (-0.6131669E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1927931 magnetization
Broyden mixing:
rms(total) = 0.30443E-03 rms(broyden)= 0.30423E-03
rms(prec ) = 0.36828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
6.9535 3.0208 2.4987 2.3195 1.8741 1.0144 1.0144 0.8816 0.8816 0.9858
0.9858 1.0549 1.0549 0.8792 0.8792 0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.74873017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15835931
PAW double counting = 34860.29045469 -34190.72922781
entropy T*S EENTRO = 0.01458361
eigenvalues EBANDS = -2571.33702872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31611689 eV
energy without entropy = -445.33070050 energy(sigma->0) = -445.32097809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4405432E-04 (-0.5175717E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1927364 magnetization
Broyden mixing:
rms(total) = 0.31367E-03 rms(broyden)= 0.31346E-03
rms(prec ) = 0.34913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
7.3577 3.2167 2.6968 2.2250 2.2250 0.9615 0.9615 1.1583 1.1583 1.0226
1.0226 0.8941 0.8941 0.9285 0.9285 0.8539 0.7854 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.67656167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15790279
PAW double counting = 34859.30210131 -34189.74081282
entropy T*S EENTRO = 0.01459688
eigenvalues EBANDS = -2571.40885964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31616094 eV
energy without entropy = -445.33075782 energy(sigma->0) = -445.32102657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2373632E-04 (-0.1272167E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1927738 magnetization
Broyden mixing:
rms(total) = 0.16666E-03 rms(broyden)= 0.16661E-03
rms(prec ) = 0.19189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
7.5452 3.5746 2.6772 2.2801 2.2801 1.0074 1.0074 1.3151 1.3151 1.1452
1.0139 1.0139 0.8845 0.8845 0.8794 0.9064 0.9064 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.61292471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15702146
PAW double counting = 34858.26117538 -34188.69994758
entropy T*S EENTRO = 0.01459541
eigenvalues EBANDS = -2571.47157685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31618468 eV
energy without entropy = -445.33078009 energy(sigma->0) = -445.32104982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1578671E-04 (-0.3338905E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1928950 magnetization
Broyden mixing:
rms(total) = 0.27432E-03 rms(broyden)= 0.27415E-03
rms(prec ) = 0.28942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
7.5720 3.6574 2.7363 2.2758 2.2758 0.9944 0.9944 1.2357 1.2357 0.8923
0.8923 1.0299 1.0299 1.1251 0.9391 0.9391 0.8791 0.7856 0.7856 0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.55591358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15600536
PAW double counting = 34857.66929378 -34188.10800976
entropy T*S EENTRO = 0.01459385
eigenvalues EBANDS = -2571.52764232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31620047 eV
energy without entropy = -445.33079432 energy(sigma->0) = -445.32106508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3208759E-05 (-0.6834272E-07)
number of electron 325.9999875 magnetization
augmentation part 9.1928950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23423.15359800
-Hartree energ DENC = -38139.55323670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15648107
PAW double counting = 34858.09644019 -34188.53520014
entropy T*S EENTRO = 0.01459591
eigenvalues EBANDS = -2571.53075621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31620368 eV
energy without entropy = -445.33079958 energy(sigma->0) = -445.32106898
--------------------------------------------------------------------------------------------------------
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 -89.2426 2 -89.2802 3 -89.2398 4 -89.2550 5 -89.5971
6 -89.5461 7 -89.1588 8 -89.6082 9 -89.1610 10 -89.6009
11 -91.6952 12 -89.2127 13 -89.2588 14 -89.2328 15 -89.3340
16 -89.5055 17 -89.5746 18 -89.2724 19 -89.5962 20 -89.3155
21 -89.6099 22 -89.2402 23 -89.3086 24 -89.2434 25 -89.2511
26 -89.7691 27 -89.5381 28 -89.1205 29 -89.6139 30 -89.1632
31 -89.6024 32 -89.2219 33 -89.2608 34 -89.2224 35 -89.3105
36 -89.4521 37 -89.7643 38 -89.3227 39 -89.5965 40 -89.3253
41 -89.6075 42 -91.5073 43 -77.0095 44 -76.4259 45 -76.4295
46 -76.4277 47 -76.3510 48 -76.3184 49 -76.4291 50 -76.4338
51 -76.4354 52 -76.4072 53 -76.4212 54 -76.4264 55 -76.4212
56 -76.9082 57 -76.4291 58 -76.4244 59 -39.6345 60 -39.7406
61 -39.7698 62 -39.5859 63 -40.7545 64 -39.7676 65 -39.7467
66 -40.6326 67 -39.5613 68 -39.7507 69 -39.7672 70 -39.6481
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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
19.122 26.683 0.002 0.001 0.000 0.003 0.001 0.000
26.683 37.238 0.002 0.001 0.000 0.004 0.002 0.000
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0.003 0.004 7.990 -0.001 -0.000 14.908 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.908
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 29548.06053-35049.42114 28924.44857 130.21945 -27.02810 -15.78854
Hartree 33983.82033-28768.08091 32923.75363 54.13735 0.35757 17.43324
E(xc) -1328.94852 -1329.92962 -1327.62525 0.31524 -0.11268 -0.09552
Local -67796.49468 59550.57463-66067.46044 -177.56090 13.92550 -14.67051
n-local 901.43628 903.68024 906.71339 1.04731 -1.69422 -1.00590
augment -24.22534 -19.28416 -24.22158 -0.89527 1.19230 2.45619
Kinetic 4572.77483 4550.96609 4498.08361 -8.13983 13.64702 11.16338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9800848 -16.9382157 -21.7514070 -0.8766357 0.2873919 -0.5076613
in kB 0.7465867 -12.9028077 -16.5692908 -0.6677836 0.2189229 -0.3867146
external PRESSURE = -9.5751706 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)
-----------------------------------------------------------------------------------
6.50565 7.78943 0.68274 0.004780 0.003209 0.057282
6.50956 9.75571 4.81408 0.020172 -0.008097 -0.054960
0.75780 7.78277 2.08566 0.001924 0.014305 -0.047551
0.75746 9.71128 3.44423 0.011668 0.011842 0.060216
6.56604 13.70601 4.73095 0.010678 0.013892 0.031990
0.79075 13.61423 3.32930 0.004370 -0.002250 0.025502
6.49911 11.62095 0.71853 0.059071 0.007061 0.032032
6.47779 5.81686 4.79016 -0.001521 0.004682 -0.023991
0.76227 11.61342 2.07695 0.018352 0.017380 -0.020346
0.72908 5.79776 3.40282 -0.000110 0.004439 0.025302
2.45800 16.63475 5.65521 -0.272908 -0.678685 -0.105303
6.50887 7.79854 6.12347 -0.004001 0.006229 0.057762
6.50848 9.73126 10.17575 -0.002603 -0.014698 -0.074829
0.75959 7.81957 7.52029 0.006510 0.021519 -0.063310
0.76574 9.80280 8.81348 0.007368 0.047145 0.050384
6.51472 13.60672 10.27965 -0.049608 0.050304 -0.032481
0.76782 13.72064 8.94088 0.181249 0.440366 -0.102334
6.52005 11.75296 6.08948 0.003401 -0.018022 0.136239
6.47811 5.79758 10.21382 -0.004286 0.003996 -0.024224
0.76422 11.79862 7.49504 0.004651 0.019225 -0.074196
0.73169 5.82356 8.83291 -0.000930 0.000327 0.032090
2.67479 7.78902 0.68399 0.001693 0.011261 0.055551
2.67826 9.75162 4.80582 -0.020620 0.055955 -0.035108
4.59067 7.79261 2.08599 -0.000333 -0.007088 -0.053948
4.59825 9.71576 3.45068 -0.009746 0.030695 0.051206
2.71448 13.67203 4.68484 -0.026586 -0.544923 -0.309296
4.64999 13.66339 3.36360 0.018351 -0.076806 -0.028180
2.69843 11.62089 0.73650 -0.025703 -0.049570 0.074299
2.64506 5.81067 4.78825 0.001527 0.013226 -0.026037
4.60801 11.64264 2.12037 0.000828 0.006478 -0.083896
4.56192 5.80660 3.40333 -0.000165 -0.001962 0.027716
2.67239 7.79353 6.12162 0.004057 0.035292 0.049378
2.68408 9.73469 10.18280 0.000065 -0.004631 -0.072799
4.59012 7.80763 7.51319 0.000670 0.006772 -0.059853
4.59540 9.78483 8.80495 -0.004882 -0.016889 0.094016
2.67289 13.59271 10.30405 0.060757 -0.005784 0.017577
4.58108 13.66170 8.93881 -0.017700 -0.098229 0.077964
2.68478 11.74827 6.10204 -0.012482 0.037189 0.087906
2.64692 5.79730 10.21564 0.003458 0.002924 -0.026193
4.60597 11.76805 7.49268 -0.027214 -0.018350 -0.125226
4.56194 5.81544 8.83148 -0.000748 0.004211 0.025864
4.62681 16.69044 8.03307 0.301535 -0.170502 0.170444
2.73333 15.05725 5.60376 -0.114166 0.138427 0.404124
0.85694 14.94081 2.28561 -0.002448 0.036109 0.033313
2.56242 4.50711 5.85992 -0.001583 -0.000917 -0.004166
0.64411 4.48607 2.34086 -0.001327 -0.009408 0.006375
2.79051 14.92103 0.50319 -0.003830 0.006959 -0.023155
1.02490 15.27731 8.34563 1.038566 -1.257672 0.935465
2.56103 4.48943 0.44469 -0.001881 -0.006291 -0.005711
0.64678 4.53773 7.74042 -0.001428 -0.008153 0.007810
6.57975 15.02318 5.77293 -0.264878 -0.319930 0.001619
4.70365 14.97066 2.30150 0.018464 0.058416 -0.000969
6.39225 4.51514 5.86386 -0.001824 -0.009483 -0.005608
4.47864 4.49583 2.34011 -0.002206 -0.007814 0.005410
6.60569 14.93909 0.47580 -0.015369 0.062446 0.008331
4.55226 15.09311 8.06053 -0.093084 -0.062516 -0.138887
6.39356 4.49018 0.44328 -0.001429 -0.007061 -0.007019
4.47721 4.52544 7.74385 -0.000951 -0.007982 0.006990
0.09580 15.03112 1.62664 -0.016160 -0.035138 0.003276
7.15234 4.43571 6.51662 0.006832 0.009662 0.006157
1.40272 4.40011 1.68883 0.006227 0.009406 -0.006768
2.01784 15.03292 1.14305 0.004463 0.005493 0.017739
0.45875 15.77165 7.77197 -1.137547 0.556816 -0.723993
7.15173 4.40348 1.09590 0.006843 0.008934 0.006003
1.40903 4.44815 7.09151 0.007757 0.008590 -0.007999
7.24070 15.72602 5.67876 0.090369 0.205157 -0.179377
3.93867 15.04463 1.64099 -0.015662 -0.038597 0.027516
3.32155 4.42463 6.51299 0.009314 0.013523 0.006458
5.23679 4.40832 1.68770 0.006307 0.011095 -0.006355
5.84679 15.04101 1.13293 -0.033622 -0.003254 0.026867
3.31974 4.40511 1.09686 0.006128 0.008785 0.007525
5.23838 4.44179 7.09269 0.008302 0.006965 -0.007377
3.33669 19.03729 7.08135 -0.097868 -0.185426 0.070530
3.59362 17.38327 6.75153 0.757187 0.629661 -1.036926
6.11485 17.19764 7.79707 -0.064528 0.103196 -0.172734
2.40015 17.14619 4.16370 0.139748 0.518787 -0.148905
4.18360 17.25171 9.45100 -0.256299 0.209206 -0.223337
0.97214 16.93454 6.19934 0.002323 0.132219 0.071290
3.31216 19.98064 7.20357 -0.064002 0.538095 0.101327
4.47798 17.87599 5.57466 -0.161727 -0.471746 1.148505
-----------------------------------------------------------------------------------
total drift: 0.046691 0.027022 0.037824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3162036757 eV
energy without entropy= -445.3307995843 energy(sigma->0) = -445.32106898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.704 0.921 0.154 1.780
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.495 2.081
12 0.724 0.929 0.057 1.710
13 0.722 0.933 0.062 1.717
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.702
16 0.709 0.931 0.150 1.790
17 0.704 0.912 0.152 1.768
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.772
20 0.723 0.916 0.055 1.695
21 0.706 0.916 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.936 0.063 1.720
26 0.707 0.921 0.159 1.786
27 0.708 0.928 0.151 1.787
28 0.723 0.946 0.060 1.730
29 0.706 0.915 0.147 1.769
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.934 0.150 1.793
37 0.706 0.912 0.152 1.770
38 0.722 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.722 0.923 0.056 1.701
41 0.706 0.916 0.148 1.769
42 0.625 0.953 0.490 2.067
43 1.237 2.982 0.006 4.225
44 1.247 2.935 0.009 4.190
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 1.243 2.952 0.010 4.206
49 1.247 2.931 0.009 4.187
50 1.246 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.934 0.009 4.190
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 1.236 2.975 0.005 4.217
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 0.138 0.006 0.000 0.144
63 0.159 0.007 0.001 0.166
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 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.008 0.001 0.150
74 1.007 2.023 0.014 3.044
75 1.474 3.751 0.006 5.231
76 1.476 3.752 0.006 5.234
77 1.476 3.746 0.006 5.228
78 1.473 3.757 0.005 5.235
79 1.471 3.752 0.008 5.231
80 1.498 3.608 0.007 5.112
--------------------------------------------------
tot 61.82 110.46 5.00 177.27
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 730.625
User time (sec): 729.073
System time (sec): 1.552
Elapsed time (sec): 730.679
Maximum memory used (kb): 1581924.
Average memory used (kb): N/A
Minor page faults: 171104
Major page faults: 0
Voluntary context switches: 7544