The ABINIT Users Mailing List ( CLOSED )

[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

Hello,

A while ago I submitted a post about getting the projected DOS right for LSDA calculations of SrI2 (doped with Eu).  Since I was running abinip (parallel binary) version 4.6.5 I got some suggestions to try with a more recent release.

I could persuade the system admin to download and compile abinit 5.4.4 on the linux cluster.
Linux kernel is     2.6.9-34.ELsmp and cluster has quad-core Intel processors.

But now I am facing a problem of running the parallel binary abinip since I do not understand the how the parallelism works.  I get the following error and would be obliged if someone could help me understand the solution.

I am using the following command to run the parallel version of abinit

mpirun -hostfile  -np 8 ~/abinip_5_4 <dos.files > dos.log

***********error from log file ******************
 initmpi_fft : BUG -
  The number of band*FFT*kpt processors, npband*npfft*kpt, should be
  equal to the total number of processors, nproc.
  However, npband=    0 npfft =    0 npkpt =    0 and nproc=    8
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done....
-P-0000  leave_new : exiting...
****************************************

-----------------input file ------------------------------
# Crystalline Sr I2 doped with Eu
# DOS with LSDA

nband 252
kptopt 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
nshiftk 1
shiftk  0.0 0.0 0.0  # These shifts will be the same for all grids
ngkpt  2 2 2

toldfe  1.0d-6

#LSDA calculation
nsppol 2
nspinor 1
nspden 2
spinat 0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 7.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0..0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0..0 0.0
       0.0 0.0 0.0

occopt 3
tsmear 0.005

# Definition of the atom types
ntypat  3         # There are 2 types of atoms
znucl  38 53 63   # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom.

prtdos 3              # print s, p, d, f DOS for individual atoms
natsph 5              # types of atoms for DOS
iatsph 1 2 4 7 21     # atom indices for DOS
ratsph 1.3 angstrom   # radius for all DOS

natom 24
chkprim 0
     typat    1  2  2  3  2  2  1  2  2  1  2  2  1  2  2  1  2  2  1  2
              2  1  2  2
 # 1 = Sr   2 = I     3 = Eu

acell 15.22 8..22 7.9 Angstrom
angdeg 90. 90. 90.

 xred    1.0913321304E-01  4.4627466285E-01  2.7324651314E-01
              1.9338087573E-01  8.6637763325E-02  1.6497099204E-01
              9.6165473833E-01  2.7484026109E-01  7.3413928637E-03
              3.9067199172E-01  5.5207235906E-01  7.7603326248E-01
              3.0693742717E-01  9.0767448989E-01  6.6474429477E-01
              5.3817568433E-01  7.2218072389E-01  5.0742839599E-01
              8.9097776852E-01  9.4662383511E-01  2.2402511071E-01
              8.0658262459E-01  5.8679051062E-01  3.3251301900E-01
              3.8651783431E-02  7.7491942862E-01  4.8993804276E-01
              6.0907038602E-01  5.1832482011E-02  7.2269310562E-01
              6.9330055524E-01  4.0948521853E-01  8.3297602842E-01
              4.6067249535E-01  2.2243337942E-01  9.8852779798E-01
              8.9093484530E-01  5.5121276019E-01  7.2365817351E-01
              8.0656285427E-01  9.1083681204E-01  8.3253544694E-01
              3.8227762686E-02  7.2247293383E-01  9.8969788613E-01
              6.0915167841E-01  4.4615954198E-01  2.2282064671E-01
              6.9252929796E-01  8.7131698695E-02  3.3236856926E-01
              4..6043066398E-01  2.7735175162E-01  4.8995341004E-01
              1.0946012820E-01  5.0478523352E-02  7.7409858791E-01
              1.9401040140E-01  4.1003423022E-01  6.6467823832E-01
              9.6240979107E-01  2.2262622074E-01  5.0751169926E-01
              3.9042680198E-01  9.4590699412E-01  2.7381581331E-01
              3.0652340895E-01  5.8755922839E-01  1.6226631409E-01
              5.3952636245E-01  7.7661188697E-01  8.6953699523E-03

prtwf 0
prtvol 3

#Definition of the planewave basis set
ecut 60.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 120          # Maximal number of SCF cycles
diemac 12.0      

-------------------end of input file--------------


sincerely,
Anurag

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