vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.02.08 11:21:34
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NPAR = 8
NCORE = 16
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.01
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 S 06Sep2000
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.807 0.049 0.619- 61 1.63 26 2.06 21 2.28 54 2.91
2 0.417 0.179 0.656- 32 1.71 30 2.10 28 2.17 24 2.61 63 2.83
3 0.572 0.704 0.395- 7 1.37
4 0.283 0.991 0.718- 63 1.79 38 1.97 30 2.08 43 2.27 28 2.62
5 0.930 0.680 0.697- 64 1.68 59 1.73 58 2.45 41 2.94
6 0.762 0.508 0.691- 59 1.83 33 2.31 54 2.99
7 0.464 0.823 0.413- 3 1.37
8 0.342 0.380 0.947- 39 2.15
9 0.928 0.219 0.761- 46 1.91 43 2.01 47 2.50 22 2.51 56 2.54 21 2.76 31 2.99
10 0.668 0.016 0.997- 50 1.27 51 1.94 34 2.29 37 2.66 40 2.79
11 0.805 0.952 0.895- 40 1.13 37 1.84 50 2.05 55 2.57 34 2.84
12 0.306 0.589 0.731- 13 1.58 20 2.09 24 2.31 57 2.77 44 3.09
13 0.347 0.524 0.681- 24 1.36 12 1.58 32 2.06 20 2.83
14 0.400 0.602 0.836- 44 0.42 57 1.27 48 1.33 15 1.54 42 1.67 20 2.56 36 2.57 45 2.81
17 3.10
15 0.521 0.451 0.839- 48 0.86 57 1.08 44 1.30 14 1.54 56 2.13 36 2.13 20 2.16 22 2.49
62 2.63 42 2.67
16 0.215 0.770 0.923- 17 1.03 42 1.78 45 2.25
17 0.144 0.793 0.897- 16 1.03 42 2.13 45 2.26 55 2.40 14 3.10
18 0.067 0.595 0.479- 29 2.64 19 2.99
19 0.864 0.842 0.424- 66 2.19 18 2.99
20 0.467 0.431 0.769- 57 1.46 12 2.09 15 2.16 22 2.20 44 2.23 24 2.42 48 2.53 14 2.56
13 2.83 56 2.99
21 0.840 0.156 0.680- 61 1.86 54 2.27 1 2.28 33 2.60 9 2.76
22 0.686 0.276 0.783- 56 1.64 20 2.20 15 2.49 9 2.51 57 2.56 46 2.71 62 3.02 23 3.04
36 3.11
23 0.794 0.967 0.770- 64 1.85 55 2.69 47 2.85 22 3.04
24 0.436 0.387 0.690- 32 1.03 13 1.36 12 2.31 20 2.42 2 2.61
25 0.050 0.640 0.593- 58 1.35 29 1.68 26 2.82
26 0.872 0.916 0.563- 1 2.06 25 2.82 58 2.88
27 0.650 0.814 0.839- 37 2.59 36 3.07 62 3.12
28 0.512 0.994 0.699- 41 1.83 2 2.17 30 2.57 4 2.62 63 2.76
29 0.185 0.524 0.561- 25 1.68 18 2.64 58 2.89
30 0.253 0.180 0.693- 63 0.92 4 2.08 2 2.10 28 2.57
31 0.099 0.316 0.811- 46 2.33 9 2.99 63 3.00
32 0.445 0.316 0.665- 24 1.03 2 1.71 13 2.06
33 0.933 0.317 0.652- 54 1.36 6 2.31 21 2.60 61 2.64 59 3.00
34 0.547 0.010 0.934- 37 1.13 50 1.82 40 2.08 10 2.29 51 2.36 39 2.81 11 2.84
35 0.978 0.479 0.005-
36 0.658 0.534 0.835- 62 0.71 56 1.71 15 2.13 57 2.29 46 2.41 14 2.57 44 2.67 48 2.77
27 3.07 22 3.11
37 0.641 0.959 0.910- 34 1.13 40 1.38 50 1.72 11 1.84 27 2.59 10 2.66 51 3.10
38 0.363 0.911 0.778- 4 1.97 43 2.71 45 2.95 63 2.95 41 3.10
39 0.314 0.223 0.980- 8 2.15 52 2.66 34 2.81 53 2.83
40 0.698 0.043 0.903- 11 1.13 37 1.38 50 1.54 34 2.08 10 2.79
41 0.634 0.823 0.723- 28 1.83 59 2.68 64 2.79 5 2.94 38 3.10
42 0.364 0.682 0.887- 14 1.67 16 1.78 45 1.90 44 1.97 17 2.13 48 2.19 15 2.67 57 2.86
43 0.090 0.023 0.756- 9 2.01 47 2.07 4 2.27 38 2.71 63 2.98 55 3.05
44 0.404 0.564 0.832- 14 0.42 57 1.03 48 1.07 15 1.30 42 1.97 20 2.23 36 2.67 12 3.09
45 0.285 0.873 0.872- 68 0.95 42 1.90 16 2.25 17 2.26 53 2.66 14 2.81 38 2.95
46 0.879 0.337 0.814- 56 1.51 62 1.85 9 1.91 31 2.33 36 2.41 22 2.71 47 3.07
47 0.987 0.022 0.815- 55 1.35 43 2.07 9 2.50 23 2.85 46 3.07
48 0.447 0.477 0.855- 15 0.86 44 1.07 14 1.33 57 1.50 42 2.19 20 2.53 36 2.77 56 2.97
49 0.299 0.513 0.137-
50 0.697 0.019 0.955- 10 1.27 40 1.54 37 1.72 34 1.82 11 2.05 51 2.73
51 0.559 0.927 0.010- 10 1.94 34 2.36 50 2.73 37 3.10
52 0.206 0.058 0.967- 53 0.76 39 2.66
53 0.222 0.047 0.942- 52 0.76 45 2.66 39 2.83
54 0.865 0.278 0.622- 33 1.36 61 1.43 67 1.85 21 2.27 1 2.91 6 2.99
55 0.990 0.909 0.833- 47 1.35 17 2.40 11 2.57 23 2.69 43 3.05
56 0.731 0.365 0.817- 46 1.51 62 1.54 22 1.64 36 1.71 15 2.13 57 2.46 9 2.54 48 2.97
20 2.99
57 0.478 0.509 0.808- 44 1.03 15 1.08 14 1.27 20 1.46 48 1.50 36 2.29 56 2.46 22 2.56
62 2.72 12 2.77 42 2.86
58 0.928 0.668 0.613- 25 1.35 59 2.21 5 2.45 26 2.88 29 2.89
59 0.831 0.619 0.671- 5 1.73 6 1.83 58 2.21 41 2.68 33 3.00 64 3.10
60 0.917 0.873 0.091-
61 0.790 0.204 0.619- 54 1.43 1 1.63 21 1.86 33 2.64
62 0.720 0.508 0.822- 36 0.71 56 1.54 46 1.85 15 2.63 57 2.72 22 3.02 27 3.12
63 0.238 0.170 0.723- 30 0.92 4 1.79 28 2.76 2 2.83 38 2.95 43 2.98 31 3.00
64 0.882 0.828 0.726- 5 1.68 23 1.85 41 2.79 59 3.10
65 0.945 0.361 0.128- 70 1.64
66 0.666 0.901 0.458- 19 2.19
67 0.899 0.366 0.574- 54 1.85
68 0.233 0.904 0.844- 45 0.95
69 0.071 0.771 0.160-
70 0.078 0.275 0.094- 65 1.64
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.807069820 0.048866930 0.618809260
0.416644460 0.179411810 0.655964480
0.571744090 0.704097620 0.395234370
0.282956340 0.991140520 0.717870780
0.929638590 0.680415680 0.696697980
0.762225230 0.507913480 0.690647230
0.464007050 0.823287280 0.413194150
0.341674140 0.379933420 0.946718850
0.928252360 0.218568950 0.761076330
0.667898360 0.016394840 0.997247530
0.804756600 0.951745960 0.894522180
0.306065800 0.589267310 0.731154260
0.347285270 0.524364680 0.681262690
0.399662980 0.602019410 0.836236240
0.521368440 0.450922340 0.838847260
0.214576880 0.769732930 0.923411160
0.144166820 0.793202090 0.896848470
0.067439040 0.595165300 0.479042300
0.864183680 0.841906830 0.424124500
0.466514700 0.430702480 0.769206720
0.840288770 0.156408050 0.680337350
0.685689400 0.276258810 0.782604170
0.793556330 0.966742690 0.769532090
0.436469480 0.387422690 0.689671130
0.049897660 0.639942240 0.592706820
0.871967710 0.916138300 0.563306250
0.650232390 0.814389780 0.838987010
0.512437640 0.993909920 0.698870690
0.184507940 0.523747190 0.561052990
0.253159690 0.180122400 0.692989470
0.099069430 0.316418850 0.811173950
0.445109120 0.315543210 0.665262410
0.932663330 0.317222050 0.651697750
0.547123830 0.010363860 0.934117380
0.978195440 0.478569270 0.004684530
0.657549410 0.533875260 0.835241100
0.640667660 0.958879180 0.910413550
0.363228850 0.910632000 0.778170470
0.313816280 0.222712320 0.979909440
0.697752520 0.042645840 0.902983990
0.633731120 0.822796630 0.722577880
0.363783550 0.681813460 0.887207100
0.090161350 0.023251560 0.756166270
0.403561520 0.564044110 0.832191640
0.284786030 0.872911280 0.871683160
0.879155710 0.337166390 0.813761270
0.987335630 0.022364740 0.815422420
0.447197910 0.476850860 0.855086630
0.299315380 0.513411820 0.136673280
0.697045060 0.019197950 0.955212840
0.558874780 0.926990920 0.009811740
0.206149950 0.057966800 0.967389950
0.222355920 0.047453970 0.941932850
0.864588360 0.277811690 0.621607020
0.990200670 0.908648340 0.833455320
0.731351570 0.364922840 0.816695080
0.477719310 0.508996950 0.807634570
0.928072250 0.667951410 0.612588630
0.830545340 0.619018330 0.670737300
0.917315290 0.873232200 0.091190730
0.789503120 0.203841170 0.619140150
0.720328670 0.508444920 0.822291720
0.237879060 0.169951580 0.723460620
0.882337200 0.827645090 0.726089890
0.945405750 0.361248680 0.127827040
0.665671010 0.900974120 0.458031390
0.898588420 0.366491200 0.573827230
0.233079870 0.904136190 0.843851460
0.071224470 0.770968510 0.160004710
0.078457140 0.274657380 0.093545290
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420563
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 440
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 2 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. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-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 = 0 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= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100930 0.962891
Thomas-Fermi vector in A = 2.112264
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 = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 107
reciprocal 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 = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.80706982 0.04886693 0.61880926
0.41664446 0.17941181 0.65596448
0.57174409 0.70409762 0.39523437
0.28295634 0.99114052 0.71787078
0.92963859 0.68041568 0.69669798
0.76222523 0.50791348 0.69064723
0.46400705 0.82328728 0.41319415
0.34167414 0.37993342 0.94671885
0.92825236 0.21856895 0.76107633
0.66789836 0.01639484 0.99724753
0.80475660 0.95174596 0.89452218
0.30606580 0.58926731 0.73115426
0.34728527 0.52436468 0.68126269
0.39966298 0.60201941 0.83623624
0.52136844 0.45092234 0.83884726
0.21457688 0.76973293 0.92341116
0.14416682 0.79320209 0.89684847
0.06743904 0.59516530 0.47904230
0.86418368 0.84190683 0.42412450
0.46651470 0.43070248 0.76920672
0.84028877 0.15640805 0.68033735
0.68568940 0.27625881 0.78260417
0.79355633 0.96674269 0.76953209
0.43646948 0.38742269 0.68967113
0.04989766 0.63994224 0.59270682
0.87196771 0.91613830 0.56330625
0.65023239 0.81438978 0.83898701
0.51243764 0.99390992 0.69887069
0.18450794 0.52374719 0.56105299
0.25315969 0.18012240 0.69298947
0.09906943 0.31641885 0.81117395
0.44510912 0.31554321 0.66526241
0.93266333 0.31722205 0.65169775
0.54712383 0.01036386 0.93411738
0.97819544 0.47856927 0.00468453
0.65754941 0.53387526 0.83524110
0.64066766 0.95887918 0.91041355
0.36322885 0.91063200 0.77817047
0.31381628 0.22271232 0.97990944
0.69775252 0.04264584 0.90298399
0.63373112 0.82279663 0.72257788
0.36378355 0.68181346 0.88720710
0.09016135 0.02325156 0.75616627
0.40356152 0.56404411 0.83219164
0.28478603 0.87291128 0.87168316
0.87915571 0.33716639 0.81376127
0.98733563 0.02236474 0.81542242
0.44719791 0.47685086 0.85508663
0.29931538 0.51341182 0.13667328
0.69704506 0.01919795 0.95521284
0.55887478 0.92699092 0.00981174
0.20614995 0.05796680 0.96738995
0.22235592 0.04745397 0.94193285
0.86458836 0.27781169 0.62160702
0.99020067 0.90864834 0.83345532
0.73135157 0.36492284 0.81669508
0.47771931 0.50899695 0.80763457
0.92807225 0.66795141 0.61258863
0.83054534 0.61901833 0.67073730
0.91731529 0.87323220 0.09119073
0.78950312 0.20384117 0.61914015
0.72032867 0.50844492 0.82229172
0.23787906 0.16995158 0.72346062
0.88233720 0.82764509 0.72608989
0.94540575 0.36124868 0.12782704
0.66567101 0.90097412 0.45803139
0.89858842 0.36649120 0.57382723
0.23307987 0.90413619 0.84385146
0.07122447 0.77096851 0.16000471
0.07845714 0.27465738 0.09354529
position of ions in cartesian coordinates (Angst):
9.21879377 0.46919764 17.97789476
5.61385586 1.72262914 19.05734311
10.24199950 6.76041939 11.48250741
8.63144656 9.51647242 20.85586977
14.07866038 6.53303636 20.24074909
11.26630788 4.87675010 20.06496028
9.70825163 7.90482332 12.00428214
5.89424894 3.64794481 27.50445566
11.50306714 2.09859787 22.11109473
7.49580630 0.15741566 28.97243514
14.19821209 9.13822410 25.98801708
6.65989479 5.65787191 21.24178675
6.75710645 5.03470690 19.79231686
7.76828799 5.78031167 24.29467058
8.28002520 4.32954755 24.37052698
6.64596842 7.39061925 26.82731131
5.99543924 7.61595926 26.05560139
4.04695897 5.71450168 13.91732900
14.24818646 8.08359962 12.32183505
7.55977949 4.13540582 22.34730208
10.18323777 1.50175769 19.76543351
9.13359671 2.65250920 22.73653017
14.15716944 9.28221576 22.35675486
6.98675179 3.71985331 20.03660223
4.10069818 6.14442913 17.21955621
14.74598566 8.79633583 16.36539906
11.72359051 7.81939365 24.37458705
11.19103482 9.54306292 20.30387153
4.94898744 5.02877805 16.29993645
3.80525569 1.72945190 20.13300797
2.85242494 3.03810731 23.56655088
6.68407831 3.02969982 19.32747031
12.09884965 3.04581927 18.93338436
6.12335873 0.09950899 27.13835270
13.49807984 4.59500058 0.13609684
10.24969536 5.12602309 24.26575937
12.41851707 9.20671397 26.44969953
9.07512490 8.74346689 22.60772054
4.71384433 2.13838059 28.46872199
7.97231750 0.40946561 26.23385297
11.58724553 7.90011233 20.99262232
7.81283067 6.54645720 25.77549644
1.12850373 0.22325071 21.96844570
7.60099654 5.41569042 24.17716523
7.99633427 8.38129000 25.32448871
11.61617647 3.23731559 23.64171873
11.07046921 0.21473588 23.68997913
7.60143741 4.57850120 24.84231966
6.16455244 4.92954261 3.97068694
7.83449175 0.18432983 27.75122647
11.33491661 8.90053766 0.28505460
2.60689994 0.55657038 28.10500075
2.72829656 0.45563105 27.36541087
11.12563990 2.66741923 18.05917641
16.01530245 8.72442070 24.21387817
10.13135324 3.50382017 23.72695296
8.11802536 4.88715307 23.46372339
13.99219947 6.41336021 17.79717053
12.63967029 5.94352743 19.48652901
15.01090193 8.38437132 2.64930966
9.88312547 1.95718855 17.98750791
10.80475092 4.88185274 23.88954879
3.57945944 1.63179639 21.01826804
14.37039348 7.94666500 21.09465465
12.48418300 3.46854259 3.71368242
12.37473291 8.65073639 13.30691161
11.99418560 3.51887884 16.67105879
7.59616697 8.68109713 24.51591100
5.06348396 7.40248271 4.64852100
2.39239592 2.63713301 2.71771528
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4993 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------