[Pw_forum] pw.x error running on cluster

Ren PJ renpj at dicp.ac.cn
Tue Sep 20 04:50:55 CEST 2011


Dear all

when I running pw.x on cluster there is a error:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
     from electrons : error #         1
     charge is wrong: smearing is needed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

but no error appeared when running on PC. NO ERROR occur during
compiling on cluster but warning:
: warning #5117: Bad # preprocessor line.

Here is my input file:
&control
    calculation = 'scf'
    restart_mode = 'from_scratch'
    prefix = 'benzene'
    tstress = .false.
    tprnfor = .true.
    pseudo_dir = './pseudo/'
    outdir = './tmp/'
/
&system
    ibrav = 8
    celldm(1) =  24.4265999286
    celldm(2) =  0.948940120687
    celldm(3) =  0.618907628037
    nat = 12
    ntyp = 2
    ecutwfc = 35
    ecutrho = 350
    spline_ps = .true.
/
&electrons
    diagonalization = 'david'
    conv_thr =  1e-8
/

ATOMIC_SPECIES
C   12.000  C.pbe-rrkjus-gipaw-dc.UPF
H    2.000  H.pbe-rrkjus-gipaw-dc.UPF

K_POINTS automatic
1 1 1   0 0 0

ATOMIC_POSITIONS angstrom
C                     0.000000    1.391862    0.000000
C                     1.205388    0.695931    0.000000
C                     1.205388   -0.695931    0.000000
C                     0.000000   -1.391862    0.000000
C                    -1.205388   -0.695931    0.000000
C                    -1.205388    0.695931    0.000000
H                     0.000000    2.475623    0.000000
H                     2.143952    1.237811    0.000000
H                     2.143952   -1.237811    0.000000
H                     0.000000   -2.475623    0.000000
H                    -2.143952   -1.237811    0.000000
H                    -2.143952    1.237811    0.000000

Thank you.

================================================
任鹏举
Pengju Ren
renpj at dicp.ac.cn
State  Key Laboratory of Catalysis, 
Dalian Institute of Chemical Physics, 
Chinese Academy of Sciences 
457 zhongshan Road, Dalian, 116023, P.R. China  



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