[Pw_forum] (no subject)

[robert at oeffner.net]

Hi,
Sorry if this topic has been covered before but so far I haven't found it. 
I'm a new user of the espresso-3.1 package which I recently downloaded. The
computer system I'm working on is

Windows XP 
Mingw32 + MSYS1.0 + G95

>From the mingw32 shell I run the configure script for espresso as follows:
     "configure ARCH=cygwin F77=g95 F90=g95 CC=gcc"
This all runs fine as does the "make all" command (although a few warnings
about REAL(8)/COMPLEX(8) inconsistencies are issued by the compiler).

When I try running a few examples they fail as follows

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

$ run_example

/c/users/oeffner/tmp/espresso-3.1/examples/example04 : starting

This example shows how to use pw.x to perform molecular dynamics for
2- and 8-atom cells of Si starting with compressed bonds along (111).

  executables directory: /c/Users/Oeffner/Tmp/espresso-3.1/bin
  pseudo directory:      /c/Users/Oeffner/Tmp/espresso-3.1/pseudo
  temporary directory:   C:/Users/Oeffner/tmp/espresso-3.1/tmp
  checking that needed directories and files exist... done

  running pw.x as:  /c/Users/Oeffner/Tmp/espresso-3.1/bin/pw.x 

  cleaning C:/Users/Oeffner/tmp/espresso-3.1/tmp... done
  running the MD calculation for Si in a 2 atom cell. G-point...At line 103
of file error.f90
Traceback: not available, compile with -ftrace=frame or -ftrace=full
STOP 2
 done
  cleaning C:/Users/Oeffner/tmp/espresso-3.1/tmp... done
  running the MD calculation for Si in a 8 atom cell. G-point...At line 103
of file error.f90
Traceback: not available, compile with -ftrace=frame or -ftrace=full
STOP 2
 done
  cleaning C:/Users/Oeffner/tmp/espresso-3.1/tmp... done
  running the MD calculation for Si in a 2 atom cell. G3X-points...At line
103 of file error.f90
Traceback: not available, compile with -ftrace=frame or -ftrace=full
STOP 2
 done

/c/users/oeffner/tmp/espresso-3.1/examples/example04: done
----------------------------------------

One of the output files, si.md8.out, then reads as follows
-------------------------------------------
     Program PWSCF     v.3.1    starts ...
     Today is 19Jun2006 at 14: 3: 6 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%
     from readpp : error #         3
     file /c/Users/Oeffner/Tmp/espresso-3.1/pseudo/Si.vbc.UPF not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%

     stopping ...
-------------------------------------------

But on my system the Si.vbc.UPF is present as evident from the following
command:

-------------------------------------------
$ ls $PSEUDO_DIR/Si.vbc.UPF
/c/Users/Oeffner/Tmp/espresso-3.1/pseudo/Si.vbc.UPF
-------------------------------------------


Does anyone know what could be wrong? This is the first time ever I've
worked with espresso so any advice would be welcome.

Thanks,

Rob

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