No initial positions read in

[captaincook]

Dear All,

My POSCAR file looks like:

Si
3.8401
3.8401 0.0000 0.0000
0.0000 3.8401 0.0000
0.0000 0.0000 3.8401
2
Selective dynamics
Direct
0.000000000 0.000000000 0.000000000
1.920050025 1.108541399 0.783857140

but when I"m trying to run vasp it says, "No initial positions read in"

Another question is I generated the POSCAR file of the same structure using VESTA and when I run the calculation. it is terminated with the following error:

" POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 7 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.940747224190E+01 -0.94075E+01 -0.21454E+02 12800 0.144E+01
RMM: 2 -0.109757224312E+02 -0.15683E+01 -0.45159E+00 12800 0.206E+00
RMM: 3 -0.110019581486E+02 -0.26236E-01 -0.87775E-02 12800 0.308E-01
RMM: 4 -0.110023861040E+02 -0.42796E-03 -0.21249E-03 12800 0.467E-02
RMM: 5 -0.110023978192E+02 -0.11715E-04 -0.79923E-05 12765 0.862E-03
RMM: 6 -0.110023980138E+02 -0.19464E-06 -0.59379E-07 21179 0.206E-03
RMM: 7 -0.110023980174E+02 -0.35894E-08 0.00000E+00 17518 0.197E-03 0.301E+00
RMM: 8 -0.109229207630E+02 0.79477E-01 -0.41464E-04 20412 0.219E-02 0.215E+00
RMM: 9 -0.108168304361E+02 0.10609E+00 -0.60807E-03 25588 0.784E-02 0.434E-01
RMM: 10 -0.108243524794E+02 -0.75220E-02 -0.70484E-04 23835 0.296E-02
1 F= -.10824352E+02 E0= -.10824474E+02 d E =-.108244E+02
damped: g(F)= 0.152E-05 g(S)= 0.277E+00 dE (1.order)=-0.444E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107175160729E+02 0.99314E-01 -0.41355E+00 12800 0.168E+00
RMM: 2 -0.107348807425E+02 -0.17365E-01 -0.67357E-02 12800 0.245E-01
RMM: 3 -0.107352409893E+02 -0.36025E-03 -0.29082E-03 12800 0.467E-02
RMM: 4 -0.107352642831E+02 -0.23294E-04 -0.18723E-04 12768 0.117E-02
RMM: 5 -0.107352652721E+02 -0.98901E-06 -0.74475E-06 8108 0.303E-03
RMM: 6 -0.107352652784E+02 -0.62645E-08 0.00000E+00 10698 0.222E-03
RMM: 7 -0.107352652785E+02 -0.15689E-09 0.00000E+00 8610 0.222E-03 0.577E+00
RMM: 8 -0.989791958650E+01 0.83735E+00 -0.18031E-02 25571 0.970E-02 0.439E+00
RMM: 9 -0.816408671899E+01 0.17338E+01 -0.20474E-01 25600 0.332E-01 0.128E+00
RMM: 10 -0.825045311655E+01 -0.86366E-01 -0.18448E-02 25600 0.117E-01 0.425E-01
RMM: 11 -0.825690458235E+01 -0.64515E-02 -0.53701E-04 21502 0.199E-02
2 F= -.82569046E+01 E0= -.82562885E+01 d E =0.256745E+01
damped: g(F)= 0.840E-02 g(S)= 0.199E+02 dE (1.order)=-0.295E+02
bond charge predicted
LAPACK: Routine ZPOTRF failed!"

If you have any comments and suggestions please do let me know.

etc.
cc

[auryn]

try to delete 'Selective Dynamics' line in your POSCAR,
or add T T T, F F F , T T F ....ect at the end each position

[captaincook]

Hello Auryn,

Thanks for your response. I was trying to understand the meaning of T T T, F F F, T T F etc. Could you please drop few words about it as well? My new POSCAR looks like:

Si
3.8401
3.8401000500 0.0000000000 0.0000000000
1.9200500250 3.3256241964 0.0000000000
1.9200500250 1.1085413988 3.1354285612
2
Direct
0.000000000 0.000000000 0.000000000
0.250000000 0.250000000 0.250000000

While after modification of POSCAR file the calculation is running but it stops at the first iteration without any error message e.g.,

....
....
total amount of memory used by VASP on root node6352254. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 241448. kBytes
grid : 64800. kBytes
one-center: 6. kBytes
wavefun : 6016000. kBytes

Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX = 90 NGY = 90 NGZ = 90)
gives a total of 79507 points

initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 8.0000000 magnetization
keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


Maximum index for augmentation-charges 1289 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


First call to EWALD: gamma= 0.135
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3

FEWALD: cpu time 0.00: real time 0.00
RESPFUN: cpu time 0.00: real time 0.00


----------------------------------------- Iteration 1( 1) ---------------------------------------


POTLOK: cpu time 0.66: real time 0.66
SETDIJ: cpu time 0.00: real time 0.00

There is no error message.

Could you also comment on this?

Really thanks very much in advance and sorry for my ignorance.

etc.
cc

[magal]

The meaning of T T T, F F F, T T F etc. is which coordinate of atom during calculations should be changable or stay constant. Selective dynamics says that only chosen coordinates can change.
If in you POSCAR file you have written selective dynamics and for example position
0.000000000 0.000000000 0.000000000 T F T
it will denote that first and third coordinate will change during calculations (T - true = change) while the second stay constant (F - false = do not change).