From degironc at sissa.it  Thu Jan  2 14:13:27 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 02 Jan 2003 14:13:27 +0100
Subject: [Pw_forum] pwscf use for allows
References: <F69P0YpGmx3qmMGuvM300019b00@hotmail.com>
Message-ID: <3E143AF7.C9B8784A@sissa.it>


The code uses the variables nat and ntyp  (in the namelist input) in
order to set
the number of atoms and the number of atomic types (how many different
atomic species
are present), for each species a pseudopotential file must be specified.

After the namelist a few lines connectng the atomic types to the
pseudopotentials are read,
and then the position (and type) of each atom is read.
The kpoint list is then read.

Please read carefully the INPUT_PW help file and the examples in
pw_example

regards,

Stefano de Gironcoli


bahmed daoudi wrote:

>
>  please i wante to use the pwscf code to calculate the binary and
> terner allows properties, can I change the number of atoms in the
> inpute file or what is the rule for do itthanks.
>
>
> -----------------------------------------------------------------------
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From mutombo at fzu.cz  Tue Jan  7 12:00:55 2003
From: mutombo at fzu.cz (mutombo)
Date: Tue, 07 Jan 2003 12:00:55 +0100
Subject: [Pw_forum] segmentation fault
Message-ID: <3E1AB367.6C5E1F3E@fzu.cz>

Dear Gianni,
When I was getting the following error message:
"forrtl: severe (174): SIGSEGV, segmentation fault occurred" you
recommended me to use  LIBS= -llapack -lblas -
-lcxml  instead of -lcxml  alone.
Here is what I get when I tried to compile the code again :

../para/libpara.a ../include/libmod.a -llapack -lblas -lcxml
/usr/lib/liblapack.so: undefined reference to `e_wsfe'
/usr/lib/liblapack.so: undefined reference to `z_abs'
/usr/lib/liblapack.so: undefined reference to `c_sqrt'
/usr/lib/liblapack.so: undefined reference to `s_cmp'
/usr/lib/liblapack.so: undefined reference to `r_lg10'
/usr/lib/liblapack.so: undefined reference to `z_exp'
/usr/lib/liblapack.so: undefined reference to `c_exp'
/usr/lib/liblapack.so: undefined reference to `c_div'
/usr/lib/liblapack.so: undefined reference to `do_fio'
/usr/lib/liblapack.so: undefined reference to `pow_dd'
/usr/lib/liblapack.so: undefined reference to `z_sqrt'
/usr/lib/liblapack.so: undefined reference to `s_cat'
/usr/lib/liblapack.so: undefined reference to `s_stop'
/usr/lib/liblapack.so: undefined reference to `c_abs'
/usr/lib/liblapack.so: undefined reference to `d_lg10'
/usr/lib/liblapack.so: undefined reference to `z_div'
/usr/lib/liblapack.so: undefined reference to `s_wsfe'
/usr/lib/liblapack.so: undefined reference to `s_copy'
collect2: ld returned 1 exit status
fort: Severe: Failed while trying to link.
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory `/scratch/crystal/work/pwscf/main'
make: *** [pw.x] Error 2

Do you have any idea about how to solve this?
Best regards,
                                                            Pingo





From eyvaz_isaev at yahoo.com  Tue Jan  7 19:11:47 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 7 Jan 2003 10:11:47 -0800 (PST)
Subject: [Pw_forum] Re:  Compiling erros
In-Reply-To: <3E1AB367.6C5E1F3E@fzu.cz>
Message-ID: <20030107181147.58085.qmail@web80305.mail.yahoo.com>

Dear Pingo,

I guess you should link g2c or f2c libraries. 

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute 

--- mutombo <mutombo at fzu.cz> wrote:
> Dear Gianni,
> When I was getting the following error message:
> "forrtl: severe (174): SIGSEGV, segmentation fault
> occurred" you
> recommended me to use  LIBS= -llapack -lblas -
> -lcxml  instead of -lcxml  alone.
> Here is what I get when I tried to compile the code
> again :
> 
> ../para/libpara.a ../include/libmod.a -llapack
> -lblas -lcxml
> /usr/lib/liblapack.so: undefined reference to
> `e_wsfe'
> /usr/lib/liblapack.so: undefined reference to
> `z_abs'
> /usr/lib/liblapack.so: undefined reference to
> `c_sqrt'
> /usr/lib/liblapack.so: undefined reference to
> `s_cmp'
> /usr/lib/liblapack.so: undefined reference to
> `r_lg10'
> /usr/lib/liblapack.so: undefined reference to
> `z_exp'
> /usr/lib/liblapack.so: undefined reference to
> `c_exp'
> /usr/lib/liblapack.so: undefined reference to
> `c_div'
> /usr/lib/liblapack.so: undefined reference to
> `do_fio'
> /usr/lib/liblapack.so: undefined reference to
> `pow_dd'
> /usr/lib/liblapack.so: undefined reference to
> `z_sqrt'
> /usr/lib/liblapack.so: undefined reference to
> `s_cat'
> /usr/lib/liblapack.so: undefined reference to
> `s_stop'
> /usr/lib/liblapack.so: undefined reference to
> `c_abs'
> /usr/lib/liblapack.so: undefined reference to
> `d_lg10'
> /usr/lib/liblapack.so: undefined reference to
> `z_div'
> /usr/lib/liblapack.so: undefined reference to
> `s_wsfe'
> /usr/lib/liblapack.so: undefined reference to
> `s_copy'
> collect2: ld returned 1 exit status
> fort: Severe: Failed while trying to link.
> make[1]: *** [pw.x] Error 1
> make[1]: Leaving directory
> `/scratch/crystal/work/pwscf/main'
> make: *** [pw.x] Error 2
> 
> Do you have any idea about how to solve this?
> Best regards,
>                                                     
>        Pingo
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From elwira at fy.chalmers.se  Tue Jan 14 11:21:54 2003
From: elwira at fy.chalmers.se (Elwira)
Date: Tue, 14 Jan 2003 11:21:54 +0100
Subject: [Pw_forum] symmetries
Message-ID: <3E23E4C2.4040009@fy.chalmers.se>

Hello,

I've tried to perform calculations for hcp system but the results didn't 
look good and in the output file I found message:  No symmetry!

I prepared a test runs with ibrav=4 or ibrav=0. Here below I attach my 
input file:

----------------
Si
Silicon
  &input
     ibrav= 0, celldm(1) =6.9409, nat= 2, ntyp= 1,
     pseudop(1) = 'Cu_ca_vdb.vdb',
     pseudo_dir = '/kfs/home/e/elwiraw/Pseudo//',
     tmp_dir='/kfs/home/e/elwiraw/SWAP/Cu/',
     ecut(1) =25, dual=12.0,
     beta(1) = 0.7,
     tr2 =  1.0d-16,
     lforce=.true., lstres=.true.,
     filpun='cupun', output_pot='cupot',
     degauss=0.02, ngauss=1,
  &end
1.0 0.0 0.0
0.5 0.86602540 0.0
0.0 0.0 1.64
hexagonal
0.00 0.00 0.00 1
0.33333333333333333 0.3333333333333333 0.50 1
'Cu' 1 1 1.0
  0
  4 4 4  0 0 0
-----------------

I know it's not a physical system ;)) but I'm only interested in 
figuring out why there are no symmetries and what kind of lattice is 
defined that way.

I'll appreciate any help.

Best wishes,

Elwira



From degironc at sissa.it  Tue Jan 14 13:04:17 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 14 Jan 2003 13:04:17 +0100
Subject: [Pw_forum] symmetries
References: <3E23E4C2.4040009@fy.chalmers.se>
Message-ID: <3E23FCC1.9D785272@sissa.it>

you are using atomic positions in crystallographic coordinates without
specifing ltaucy=.true. in the namelist ...

regards,

Stefano de Gironcoli


Elwira wrote:

> Hello,
>
> I've tried to perform calculations for hcp system but the results didn't
> look good and in the output file I found message:  No symmetry!
>
> I prepared a test runs with ibrav=4 or ibrav=0. Here below I attach my
> input file:
>
> ----------------
> Si
> Silicon
>   &input
>      ibrav= 0, celldm(1) =6.9409, nat= 2, ntyp= 1,
>      pseudop(1) = 'Cu_ca_vdb.vdb',
>      pseudo_dir = '/kfs/home/e/elwiraw/Pseudo//',
>      tmp_dir='/kfs/home/e/elwiraw/SWAP/Cu/',
>      ecut(1) =25, dual=12.0,
>      beta(1) = 0.7,
>      tr2 =  1.0d-16,
>      lforce=.true., lstres=.true.,
>      filpun='cupun', output_pot='cupot',
>      degauss=0.02, ngauss=1,
>   &end
> 1.0 0.0 0.0
> 0.5 0.86602540 0.0
> 0.0 0.0 1.64
> hexagonal
> 0.00 0.00 0.00 1
> 0.33333333333333333 0.3333333333333333 0.50 1
> 'Cu' 1 1 1.0
>   0
>   4 4 4  0 0 0
> -----------------
>
> I know it's not a physical system ;)) but I'm only interested in
> figuring out why there are no symmetries and what kind of lattice is
> defined that way.
>
> I'll appreciate any help.
>
> Best wishes,
>
> Elwira
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From elwira at fy.chalmers.se  Tue Jan 14 14:40:40 2003
From: elwira at fy.chalmers.se (Elwira)
Date: Tue, 14 Jan 2003 14:40:40 +0100
Subject: [Pw_forum] symmetries
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it>
Message-ID: <3E241358.6000306@fy.chalmers.se>


Stefano de Gironcoli wrote:

 > you are using atomic positions in crystallographic coordinates
 > without specifing ltaucy=.true. in the namelist ...
 >


Thank you for your answer. I was mislead by the message in output file:

  site n.     atom                  positions (a_0 units)
          1        Cu     tau( 1) = (  0.0000000  0.0000000  0.0000000  )
          2        Cu     tau( 2) = (  0.3333333  0.3333333  0.5000000  )


I thought that it indicates the atom positions in lattice vectors I wanted.

But I'm afraid I still don't quite understand  how it works.

In example 2 when bulk Si is introduced there is no ltaucry=.true. but 
the atom positions are in lattice vectors. Why is it so?

This time I used ibrav=0, ltaucry=.true. and lattice vectors and atomic 
postions as follows:
1.0 0.0 0.0
0.0 0.8660254 0.0
0.0 0.0 1.0
hexagonal
0.00 0.00 0.00 1
0.33333333333333333 0.33333333333333333 0.50 1

In the output file the crystal is described by 12 symmetry operations 
which is ok, but the atomic positions are as follows:

site n.     atom                  positions (a_0 units)
          1        Cu     tau( 1) = (  0.0000000  0.0000000  0.0000000  )
          2        Cu     tau( 2) = (  0.3333333  0.2886751  0.5000000  )

I don't understand why the second coordinate of second atom was changed?

I hope you will be so kind to answer for these very basic questions.

Best wishes,

Elwira







From degironc at sissa.it  Tue Jan 14 14:58:29 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 14 Jan 2003 14:58:29 +0100
Subject: [Pw_forum] symmetries
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se>
Message-ID: <3E241785.EE493BC3@sissa.it>

Elwira wrote:

> But I'm afraid I still don't quite understand  how it works.
>
> In example 2 when bulk Si is introduced there is no ltaucry=.true. but
> the atom positions are in lattice vectors. Why is it so?
>

NO
in example2 the positions are in cartesian coordinates in units of celldm(1)
(also called a_0 in the output) ...

It happens by chance (or misfortune if you prefer) that 1/4 1/4 1/4 are also
the
crystal coordinates for that particular atom, but without specifing
ltaucry=.true.
the code assumes that the coordinates are cartesian in unit of celldm(1)

> This time I used ibrav=0, ltaucry=.true. and lattice vectors and atomic
> postions as follows:
> 1.0 0.0 0.0
> 0.0 0.8660254 0.0
> 0.0 0.0 1.0
> hexagonal
> 0.00 0.00 0.00 1
> 0.33333333333333333 0.33333333333333333 0.50 1
>
> In the output file the crystal is described by 12 symmetry operations
> which is ok, but the atomic positions are as follows:
>
> site n.     atom                  positions (a_0 units)
>           1        Cu     tau( 1) = (  0.0000000  0.0000000  0.0000000  )
>           2        Cu     tau( 2) = (  0.3333333  0.2886751  0.5000000  )
>
> I don't understand why the second coordinate of second atom was changed?

the program has scaled the coordinates in the format used internally that is
the cartesian one ... if you had used a c/a ratio not equal to one also the
third
component would have changed.

Iif you specify in the namelist iprint=1 the output is more verbose and show
both
cartesian and crystal coordinates in the output

regards, stefano



From mutombo at fzu.cz  Wed Jan 15 12:32:12 2003
From: mutombo at fzu.cz (mutombo)
Date: Wed, 15 Jan 2003 12:32:12 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it>
Message-ID: <3E2546BC.FB51D2FF@fzu.cz>

Hello,
Can someone tell me what is wrong? I am trying to relax a Si(111) slab .The
code stopped suddenly when searching for  a next position. Below is a part of
the output file:
...
convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00001129    0.20701935   -0.25959104
     atom   2 type  1   force =    -0.00030341    0.11931099   -0.27967793
     atom   3 type  1   force =    -0.00424617    0.04599481  -25.20392513
     atom   4 type  1   force =     0.00114704   -0.19525276   24.40961533
     atom   5 type  1   force =     0.00444265   -0.06459323   -0.00001344
     atom   6 type  1   force =    -0.00526230    0.05333743    0.04068551
     atom   7 type  1   force =     0.00569425    0.02267289  -24.56861329
     atom   8 type  1   force =     0.00297920   -0.00070163   25.18973657
     atom   9 type  1   force =    -0.00072625   -0.16743179    0.64279784
     atom  10 type  2   force =    -0.00371372   -0.02035606    0.02898557

     Total force =   101.548839     Total SCF correction =     0.000638
     searching for next position (pslinmin)...
     Eold  =    -60.65963916
     Etot  =    -40.45408960
     DEold =     -0.66033281
     DEtot =    -49.69400583
     linmin: 3rd order interpolation

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from linmin : error #         2
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Regards,
                                             Pingo







From degironc at sissa.it  Wed Jan 15 12:48:14 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 15 Jan 2003 12:48:14 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it> <3E2546BC.FB51D2FF@fzu.cz>
Message-ID: <3E254A7E.D7E217AC@sissa.it>

this is an error that appears more often than we would like...
this happens when during the line minimization step the cubic
polynomial used to fit energy and forces of corrent and previous steps
does not find a proper minimum...
A useful--- even if not very automatic ---strategy is to restart the minimization
from the best configuration found so far...

However looking to your forces I notice that some of them are gigantic...
are you sure you are not putting  atoms 3,4,7,8 in clearly wrong positions ?
Your energy went  up  of 20Ry since the previous step (Eold-Etot) ...
I guess you started from an unrealistic configuration and the first relaxation
step kicked the sistem in an even less realistic one and then crashed ...

check your starting configuration...

regards, stefano

mutombo wrote:

> Hello,
> Can someone tell me what is wrong? I am trying to relax a Si(111) slab .The
> code stopped suddenly when searching for  a next position. Below is a part of
> the output file:
> ...
> convergence has been achieved
>
>      Forces acting on atoms (Ry/au):
>
>      atom   1 type  1   force =    -0.00001129    0.20701935   -0.25959104
>      atom   2 type  1   force =    -0.00030341    0.11931099   -0.27967793
>      atom   3 type  1   force =    -0.00424617    0.04599481  -25.20392513
>      atom   4 type  1   force =     0.00114704   -0.19525276   24.40961533
>      atom   5 type  1   force =     0.00444265   -0.06459323   -0.00001344
>      atom   6 type  1   force =    -0.00526230    0.05333743    0.04068551
>      atom   7 type  1   force =     0.00569425    0.02267289  -24.56861329
>      atom   8 type  1   force =     0.00297920   -0.00070163   25.18973657
>      atom   9 type  1   force =    -0.00072625   -0.16743179    0.64279784
>      atom  10 type  2   force =    -0.00371372   -0.02035606    0.02898557
>
>      Total force =   101.548839     Total SCF correction =     0.000638
>      searching for next position (pslinmin)...
>      Eold  =    -60.65963916
>      Etot  =    -40.45408960
>      DEold =     -0.66033281
>      DEtot =    -49.69400583
>      linmin: 3rd order interpolation
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      from linmin : error #         2
>      unexpected error
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> Regards,
>                                              Pingo
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From mutombo at fzu.cz  Wed Jan 15 13:40:27 2003
From: mutombo at fzu.cz (mutombo)
Date: Wed, 15 Jan 2003 13:40:27 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it> <3E2546BC.FB51D2FF@fzu.cz> <3E254A7E.D7E217AC@sissa.it>
Message-ID: <3E2556BB.1065B70C@fzu.cz>

Dear Stefano,
Here is my input file. Please  feel free to have a look. The coordinates I am using
were obtained from another program:

CONTO SCF : bulk electronic structure
Si(111)
&INPUT   ibrav=  4, celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
     pseudop(1)='Si.vbc',
     pseudop(2)='H.vbc',
     pseudo_dir = '/scratch/crystal/work/pwscf/pseudo/',
     fixatom=0,
     iswitch=1,
     degauss=0.002,
     ltaucry=.false.,
     lxkcry=.true.,
     tmp_dir='/scratch/crystal/tmp/',
     ecut(1) =8.0,
     beta(1) = 0.3,
     tr2 =  1.0d-12,
     lforce=.true., lstres=.false.,
     output_pot='Sipot',
 /
   1.9198  1.1084      7.0944    1
   1.9198  1.1084      5.0944    1
   1.9198  -1.1084   4.3106    1
   1.9198  -1.1084   1.9594    1
   0.0000  0.0000      1.1756    1
   0.0000  0.0000    -1.1756   1
   1.9198  1.1084     -1.9594  1
   1.9198  1.1084     -4.3106  1
   1.9198  -1.1084   -5.0944  1
   1.9198  -1.1084    -6.5744  2
  'Si' 1 1 1.0
  'H'  1 2 1.0
 0
 3 3 1 0 0 0

Regards,
                                  Pingo








From degironc at sissa.it  Wed Jan 15 14:05:20 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 15 Jan 2003 14:05:20 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it> <3E2546BC.FB51D2FF@fzu.cz> <3E254A7E.D7E217AC@sissa.it> <3E2556BB.1065B70C@fzu.cz>
Message-ID: <3E255C90.DC29F326@sissa.it>

dear mutombo,

    I dont want to check your input.... sorry.

    however remember that the atomic coordinates used by PWSCF are
(unless you specify ltaucry=.true.)  in cartesian coordinates in unit of celldm(1)
 Your coordinates look more like cartesian coordinates in bohr radii, or
angstrom or Km...
YOU should know what they are... and should convert them in the format required
by PWSCF

regards,

   stefano

mutombo wrote:

> Dear Stefano,
> Here is my input file. Please  feel free to have a look. The coordinates I am using
> were obtained from another program:
>
> CONTO SCF : bulk electronic structure
> Si(111)
> &INPUT   ibrav=  4, celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
>      pseudop(1)='Si.vbc',
>      pseudop(2)='H.vbc',
>      pseudo_dir = '/scratch/crystal/work/pwscf/pseudo/',
>      fixatom=0,
>      iswitch=1,
>      degauss=0.002,
>      ltaucry=.false.,
>      lxkcry=.true.,
>      tmp_dir='/scratch/crystal/tmp/',
>      ecut(1) =8.0,
>      beta(1) = 0.3,
>      tr2 =  1.0d-12,
>      lforce=.true., lstres=.false.,
>      output_pot='Sipot',
>  /
>    1.9198  1.1084      7.0944    1
>    1.9198  1.1084      5.0944    1
>    1.9198  -1.1084   4.3106    1
>    1.9198  -1.1084   1.9594    1
>    0.0000  0.0000      1.1756    1
>    0.0000  0.0000    -1.1756   1
>    1.9198  1.1084     -1.9594  1
>    1.9198  1.1084     -4.3106  1
>    1.9198  -1.1084   -5.0944  1
>    1.9198  -1.1084    -6.5744  2
>   'Si' 1 1 1.0
>   'H'  1 2 1.0
>  0
>  3 3 1 0 0 0
>
> Regards,
>                                   Pingo
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From mutombo at fzu.cz  Wed Jan 15 15:10:25 2003
From: mutombo at fzu.cz (mutombo)
Date: Wed, 15 Jan 2003 15:10:25 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it> <3E2546BC.FB51D2FF@fzu.cz> <3E254A7E.D7E217AC@sissa.it> <3E2556BB.1065B70C@fzu.cz> <3E255C90.DC29F326@sissa.it>
Message-ID: <3E256BD1.EB795339@fzu.cz>

 Dear Stefano
You are right. My coordinates were in angstrom.  Unfortunately I still get the same
error message  even after converting them in the right format.
Regards,
                                 Pingo

> dear mutombo,
>
>     I dont want to check your input.... sorry.
>
>     however remember that the atomic coordinates used by PWSCF are
> (unless you specify ltaucry=.true.)  in cartesian coordinates in unit of celldm(1)
>  Your coordinates look more like cartesian coordinates in bohr radii, or
> angstrom or Km...
> YOU should know what they are... and should convert them in the format required
> by PWSCF
>
> regards,
>
>    stefano
>





From degironc at sissa.it  Wed Jan 15 15:22:28 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 15 Jan 2003 15:22:28 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se> <3E23FCC1.9D785272@sissa.it> <3E241358.6000306@fy.chalmers.se> <3E241785.EE493BC3@sissa.it> <3E2546BC.FB51D2FF@fzu.cz> <3E254A7E.D7E217AC@sissa.it> <3E2556BB.1065B70C@fzu.cz> <3E255C90.DC29F326@sissa.it> <3E256BD1.EB795339@fzu.cz>
Message-ID: <3E256EA4.F93F820B@sissa.it>

did you restrated the calculation from scratch, removing files in the tmp_directory ?
if they are present the program try to use them....
and they contain the wromg coordinates
stefano

mutombo wrote:

>  Dear Stefano
> You are right. My coordinates were in angstrom.  Unfortunately I still get the same
> error message  even after converting them in the right format.
> Regards,
>                                  Pingo
>
> > dear mutombo,
> >
> >     I dont want to check your input.... sorry.
> >
> >     however remember that the atomic coordinates used by PWSCF are
> > (unless you specify ltaucry=.true.)  in cartesian coordinates in unit of celldm(1)
> >  Your coordinates look more like cartesian coordinates in bohr radii, or
> > angstrom or Km...
> > YOU should know what they are... and should convert them in the format required
> > by PWSCF
> >
> > regards,
> >
> >    stefano
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From eyvaz_isaev at yahoo.com  Wed Jan 15 16:19:19 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 15 Jan 2003 07:19:19 -0800 (PST)
Subject: [Pw_forum] linmin error#2
In-Reply-To: <3E2556BB.1065B70C@fzu.cz>
Message-ID: <20030115151919.76072.qmail@web80304.mail.yahoo.com>

Dear Pingo,

In my experience this error could be avoided without
stress (lsters=.false.) calculations during relaxation
time, then you can calculate stresses using the
relaxed positions. 

Besides I am no sure that lxkcry=.true. is correct in
your input flle. 

Regards,
Eyvaz.

--- mutombo <mutombo at fzu.cz> wrote:
> Dear Stefano,
> Here is my input file. Please  feel free to have a
> look. The coordinates I am using
> were obtained from another program:
> 
> CONTO SCF : bulk electronic structure
> Si(111)
> &INPUT   ibrav=  4,
> celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
>      pseudop(1)='Si.vbc',
>      pseudop(2)='H.vbc',
>      pseudo_dir =
> '/scratch/crystal/work/pwscf/pseudo/',
>      fixatom=0,
>      iswitch=1,
>      degauss=0.002,
>      ltaucry=.false.,
>      lxkcry=.true.,
>      tmp_dir='/scratch/crystal/tmp/',
>      ecut(1) =8.0,
>      beta(1) = 0.3,
>      tr2 =  1.0d-12,
>      lforce=.true., lstres=.false.,
>      output_pot='Sipot',
>  /
>    1.9198  1.1084      7.0944    1
>    1.9198  1.1084      5.0944    1
>    1.9198  -1.1084   4.3106    1
>    1.9198  -1.1084   1.9594    1
>    0.0000  0.0000      1.1756    1
>    0.0000  0.0000    -1.1756   1
>    1.9198  1.1084     -1.9594  1
>    1.9198  1.1084     -4.3106  1
>    1.9198  -1.1084   -5.0944  1
>    1.9198  -1.1084    -6.5744  2
>   'Si' 1 1 1.0
>   'H'  1 2 1.0
>  0
>  3 3 1 0 0 0
> 
> Regards,
>                                   Pingo
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From gdking00 at hotmail.com  Wed Jan 15 19:04:07 2003
From: gdking00 at hotmail.com (Yanming Ma)
Date: Wed, 15 Jan 2003 18:04:07 +0000
Subject: [Pw_forum] linmin error#2
Message-ID: <F1642oVm6C9TWpvkYIg00010c43@hotmail.com>

Dear mutombo,

Your material is not a metal. You should not put the degauss=0.002 into the 
input.

Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada
Ottawa, Ontario
K1A 0R6
Canada





>From: mutombo <mutombo at fzu.cz>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] linmin error#2
>Date: Wed, 15 Jan 2003 13:40:27 +0100
>
>Dear Stefano,
>Here is my input file. Please  feel free to have a look. The coordinates I 
>am using
>were obtained from another program:
>
>CONTO SCF : bulk electronic structure
>Si(111)
>&INPUT   ibrav=  4, celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
>      pseudop(1)='Si.vbc',
>      pseudop(2)='H.vbc',
>      pseudo_dir = '/scratch/crystal/work/pwscf/pseudo/',
>      fixatom=0,
>      iswitch=1,
>      degauss=0.002,
>      ltaucry=.false.,
>      lxkcry=.true.,
>      tmp_dir='/scratch/crystal/tmp/',
>      ecut(1) =8.0,
>      beta(1) = 0.3,
>      tr2 =  1.0d-12,
>      lforce=.true., lstres=.false.,
>      output_pot='Sipot',
>  /
>    1.9198  1.1084      7.0944    1
>    1.9198  1.1084      5.0944    1
>    1.9198  -1.1084   4.3106    1
>    1.9198  -1.1084   1.9594    1
>    0.0000  0.0000      1.1756    1
>    0.0000  0.0000    -1.1756   1
>    1.9198  1.1084     -1.9594  1
>    1.9198  1.1084     -4.3106  1
>    1.9198  -1.1084   -5.0944  1
>    1.9198  -1.1084    -6.5744  2
>   'Si' 1 1 1.0
>   'H'  1 2 1.0
>  0
>  3 3 1 0 0 0
>
>Regards,
>                                   Pingo
>
>
>
>
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


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From mutombo at fzu.cz  Wed Jan 15 22:22:15 2003
From: mutombo at fzu.cz (Pingo Mutombo)
Date: Wed, 15 Jan 2003 22:22:15 +0100 (MET)
Subject: [Pw_forum] linmin error#2
In-Reply-To: <F1642oVm6C9TWpvkYIg00010c43@hotmail.com>
Message-ID: <Pine.GSO.4.33.0301152214280.25890-100000@sun175.fzu.cz>

Dear Yanming,
Yes,silicon is a semiconductor.But Si(111) has a metallic behavior.This is
why I use degauss=0.002.Degauss is also necessary sometimes if a metallic
overlayer is deposited on Si(111).
Regards,
           Pingo


On Wed, 15 Jan 2003, Yanming Ma wrote:

>
> Dear mutombo,
>
> Your material is not a metal. You should not put the degauss=0.002 into the
> input.
>
> Regards
>
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada
> Ottawa, Ontario
> K1A 0R6
> Canada
>
>
>
>
>
> >From: mutombo <mutombo at fzu.cz>
> >Reply-To: pw_forum at pwscf.org
> >To: pw_forum at pwscf.org
> >Subject: Re: [Pw_forum] linmin error#2
> >Date: Wed, 15 Jan 2003 13:40:27 +0100
> >
> >Dear Stefano,
> >Here is my input file. Please  feel free to have a look. The coordinates I
> >am using
> >were obtained from another program:
> >
> >CONTO SCF : bulk electronic structure
> >Si(111)
> >&INPUT   ibrav=  4, celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
> >      pseudop(1)='Si.vbc',
> >      pseudop(2)='H.vbc',
> >      pseudo_dir = '/scratch/crystal/work/pwscf/pseudo/',
> >      fixatom=0,
> >      iswitch=1,
> >      degauss=0.002,
> >      ltaucry=.false.,
> >      lxkcry=.true.,
> >      tmp_dir='/scratch/crystal/tmp/',
> >      ecut(1) =8.0,
> >      beta(1) = 0.3,
> >      tr2 =  1.0d-12,
> >      lforce=.true., lstres=.false.,
> >      output_pot='Sipot',
> >  /
> >    1.9198  1.1084      7.0944    1
> >    1.9198  1.1084      5.0944    1
> >    1.9198  -1.1084   4.3106    1
> >    1.9198  -1.1084   1.9594    1
> >    0.0000  0.0000      1.1756    1
> >    0.0000  0.0000    -1.1756   1
> >    1.9198  1.1084     -1.9594  1
> >    1.9198  1.1084     -4.3106  1
> >    1.9198  -1.1084   -5.0944  1
> >    1.9198  -1.1084    -6.5744  2
> >   'Si' 1 1 1.0
> >   'H'  1 2 1.0
> >  0
> >  3 3 1 0 0 0
> >
> >Regards,
> >                                   Pingo
> >
> >
> >
> >
> >
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _________________________________________________________________
> The new MSN 8: smart spam protection and 2 months FREE*
> http://join.msn.com/?page=features/junkmail
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>





From mutombo at fzu.cz  Wed Jan 15 22:30:49 2003
From: mutombo at fzu.cz (Pingo Mutombo)
Date: Wed, 15 Jan 2003 22:30:49 +0100 (MET)
Subject: [Pw_forum] linmin error#2
In-Reply-To: <20030115151919.76072.qmail@web80304.mail.yahoo.com>
Message-ID: <Pine.GSO.4.33.0301152222420.25890-100000@sun175.fzu.cz>

Dear Stefano,Eyfaz,,
I found out that in order to prevent the message error to occur, I have to
increase celldm(3) from 2.5 to 8. This would mean that this parameter
somehow played a role in the relaxation process.Am I wrong?
Regards,
          Pingo





On Wed, 15 Jan 2003, Eyvaz Isaev wrote:

> Dear Pingo,
>
> In my experience this error could be avoided without
> stress (lsters=.false.) calculations during relaxation
> time, then you can calculate stresses using the
> relaxed positions.
>
> Besides I am no sure that lxkcry=.true. is correct in
> your input flle.
>
> Regards,
> Eyvaz.
>
> --- mutombo <mutombo at fzu.cz> wrote:
> > Dear Stefano,
> > Here is my input file. Please  feel free to have a
> > look. The coordinates I am using
> > were obtained from another program:
> >
> > CONTO SCF : bulk electronic structure
> > Si(111)
> > &INPUT   ibrav=  4,
> > celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
> >      pseudop(1)='Si.vbc',
> >      pseudop(2)='H.vbc',
> >      pseudo_dir =
> > '/scratch/crystal/work/pwscf/pseudo/',
> >      fixatom=0,
> >      iswitch=1,
> >      degauss=0.002,
> >      ltaucry=.false.,
> >      lxkcry=.true.,
> >      tmp_dir='/scratch/crystal/tmp/',
> >      ecut(1) =8.0,
> >      beta(1) = 0.3,
> >      tr2 =  1.0d-12,
> >      lforce=.true., lstres=.false.,
> >      output_pot='Sipot',
> >  /
> >    1.9198  1.1084      7.0944    1
> >    1.9198  1.1084      5.0944    1
> >    1.9198  -1.1084   4.3106    1
> >    1.9198  -1.1084   1.9594    1
> >    0.0000  0.0000      1.1756    1
> >    0.0000  0.0000    -1.1756   1
> >    1.9198  1.1084     -1.9594  1
> >    1.9198  1.1084     -4.3106  1
> >    1.9198  -1.1084   -5.0944  1
> >    1.9198  -1.1084    -6.5744  2
> >   'Si' 1 1 1.0
> >   'H'  1 2 1.0
> >  0
> >  3 3 1 0 0 0
> >
> > Regards,
> >                                   Pingo
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> __________________________________________________
> Do you Yahoo!?
> New DSL Internet Access from SBC & Yahoo!
> http://sbc.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>





From cor2282 at utdallas.edu  Fri Jan 17 02:39:39 2003
From: cor2282 at utdallas.edu (Cristian Rivas)
Date: Thu, 16 Jan 2003 19:39:39 -0600 (CST)
Subject: [Pw_forum] CELLDM and atomic positions
Message-ID: <Pine.GSO.4.21.0301161922350.3284-100000@apache.utdallas.edu>

Gentlemen:

In example #1 the CELLDM value is 10.20 and the atomic positions are
0.00,0.00,0.00 and 0.25,0.25,0.25 for the silicon simulation.  How is the
lattice constant of 5.43 Ang. obtained for this bulk silicon
simulation.  In other words, if I would like to simulate something else
(say germanium), what kind of values do I have to enter in order to
specify the correct lattice constant (for example, 5.65 Ang. for
germanium). 

Cristian



From degironc at sissa.it  Fri Jan 17 09:48:49 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 17 Jan 2003 09:48:49 +0100
Subject: [Pw_forum] linmin error#2
References: <Pine.GSO.4.33.0301152222420.25890-100000@sun175.fzu.cz>
Message-ID: <3E27C371.D935E9F3@sissa.it>

celldm(3) is the c/a ration of your cell..
it should be large enough that your cell contain the slab + some vacuum
otherwise you are conpenetrating the slab in the cell centered at the origin
with its periodic replicas in the zeta direction and your confirguration
is just wrong.

stefano

Pingo Mutombo wrote:

> Dear Stefano,Eyfaz,,
> I found out that in order to prevent the message error to occur, I have to
> increase celldm(3) from 2.5 to 8. This would mean that this parameter
> somehow played a role in the relaxation process.Am I wrong?
> Regards,
>           Pingo
>
> On Wed, 15 Jan 2003, Eyvaz Isaev wrote:
> > >



From roma at cea.fr  Fri Jan 17 09:13:32 2003
From: roma at cea.fr (Guido Roma)
Date: Fri, 17 Jan 2003 09:13:32 +0100
Subject: [Pw_forum] CELLDM and atomic positions
References: <Pine.GSO.4.21.0301161922350.3284-100000@apache.utdallas.edu>
Message-ID: <3E27BB2C.1D2562D6@cea.fr>

Cristian Rivas wrote:
> 
> Gentlemen:
> 
> In example #1 the CELLDM value is 10.20 and the atomic positions are
> 0.00,0.00,0.00 and 0.25,0.25,0.25 for the silicon simulation.  How is the
> lattice constant of 5.43 Ang. obtained for this bulk silicon
> simulation.  In other words, if I would like to simulate something else
> (say germanium), what kind of values do I have to enter in order to
> specify the correct lattice constant (for example, 5.65 Ang. for
> germanium).


If you want to simulate something else (say Ge) at 0 pressure, and to be
coherent
with the model, you should find the theoretical equilibrium lattice
constant
by minimising E(V) (you can calculate few points to fit with some
standard equation of state). 
Of course your minimum will depend on the energy cutoff, the k-point
sampling, 
the xc-functional/pseudopotential that you use, all ingredients that you
have to keep control on.

Guido 


-- 
Guido Roma <roma at cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130 
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085


From mutombo at fzu.cz  Fri Jan 17 09:33:37 2003
From: mutombo at fzu.cz (mutombo)
Date: Fri, 17 Jan 2003 09:33:37 +0100
Subject: [Pw_forum] CELLDM and atomic positions
References: <Pine.GSO.4.21.0301161922350.3284-100000@apache.utdallas.edu>
Message-ID: <3E27BFE1.B7D8B12F@fzu.cz>

Hi Cristian,
CELLDM (1) is obtained by converting 5.43 Ang into atomic
units.(1AU=0.529177249 Ang). So for Germanium you have to divide 5.65 by
0.529177249. This gives you:10.67695....
Cheers,
                                       Pingo

Cristian Rivas wrote:

> Gentlemen:
>
> In example #1 the CELLDM value is 10.20 and the atomic positions are
> 0.00,0.00,0.00 and 0.25,0.25,0.25 for the silicon simulation.  How is the
> lattice constant of 5.43 Ang. obtained for this bulk silicon
> simulation.  In other words, if I would like to simulate something else
> (say germanium), what kind of values do I have to enter in order to
> specify the correct lattice constant (for example, 5.65 Ang. for
> germanium).
>
> Cristian
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum





From eyvaz_isaev at yahoo.com  Fri Jan 17 11:54:26 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 17 Jan 2003 02:54:26 -0800 (PST)
Subject: [Pw_forum] linmin error#2
In-Reply-To: <Pine.GSO.4.33.0301152222420.25890-100000@sun175.fzu.cz>
Message-ID: <20030117105426.52640.qmail@web80302.mail.yahoo.com>

Dear Pingo,

In the code lattice parameter (celldm(1)) is always
given in atomic units, so, your celldm(3)=c/a=2.5
seems to be shorter than it should be.

Regards,
Eyvaz.
 
--- Pingo Mutombo <mutombo at fzu.cz> wrote:
> Dear Stefano,Eyfaz,,
> I found out that in order to prevent the message
> error to occur, I have to
> increase celldm(3) from 2.5 to 8. This would mean
> that this parameter
> somehow played a role in the relaxation process.Am I
> wrong?
> Regards,
>           Pingo
> 
> 
> 
> 
> 
> On Wed, 15 Jan 2003, Eyvaz Isaev wrote:
> 
> > Dear Pingo,
> >
> > In my experience this error could be avoided
> without
> > stress (lsters=.false.) calculations during
> relaxation
> > time, then you can calculate stresses using the
> > relaxed positions.
> >
> > Besides I am no sure that lxkcry=.true. is correct
> in
> > your input flle.
> >
> > Regards,
> > Eyvaz.
> >
> > --- mutombo <mutombo at fzu.cz> wrote:
> > > Dear Stefano,
> > > Here is my input file. Please  feel free to have
> a
> > > look. The coordinates I am using
> > > were obtained from another program:
> > >
> > > CONTO SCF : bulk electronic structure
> > > Si(111)
> > > &INPUT   ibrav=  4,
> > > celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
> > >      pseudop(1)='Si.vbc',
> > >      pseudop(2)='H.vbc',
> > >      pseudo_dir =
> > > '/scratch/crystal/work/pwscf/pseudo/',
> > >      fixatom=0,
> > >      iswitch=1,
> > >      degauss=0.002,
> > >      ltaucry=.false.,
> > >      lxkcry=.true.,
> > >      tmp_dir='/scratch/crystal/tmp/',
> > >      ecut(1) =8.0,
> > >      beta(1) = 0.3,
> > >      tr2 =  1.0d-12,
> > >      lforce=.true., lstres=.false.,
> > >      output_pot='Sipot',
> > >  /
> > >    1.9198  1.1084      7.0944    1
> > >    1.9198  1.1084      5.0944    1
> > >    1.9198  -1.1084   4.3106    1
> > >    1.9198  -1.1084   1.9594    1
> > >    0.0000  0.0000      1.1756    1
> > >    0.0000  0.0000    -1.1756   1
> > >    1.9198  1.1084     -1.9594  1
> > >    1.9198  1.1084     -4.3106  1
> > >    1.9198  -1.1084   -5.0944  1
> > >    1.9198  -1.1084    -6.5744  2
> > >   'Si' 1 1 1.0
> > >   'H'  1 2 1.0
> > >  0
> > >  3 3 1 0 0 0
> > >
> > > Regards,
> > >                                   Pingo
> > >
> > >
> > >
> > >
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > >
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > __________________________________________________
> > Do you Yahoo!?
> > New DSL Internet Access from SBC & Yahoo!
> > http://sbc.yahoo.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> 
> 
> 
> _______________________________________________
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> Pw_forum at pwscf.org
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From eyvaz_isaev at yahoo.com  Mon Jan 20 17:44:10 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 20 Jan 2003 08:44:10 -0800 (PST)
Subject: [Pw_forum] Error running on ORIGIN2000
In-Reply-To: <3E27C371.D935E9F3@sissa.it>
Message-ID: <20030120164410.12319.qmail@web80305.mail.yahoo.com>

Dear all,

I have troubles running the code on ORIGIN2000
supercomputer. The code was compiled without any
error, but I have got an error message 

    from readin : error #      4003
    reading title or crystal

when I tried to run my job submitting it to a queue.

Nevertheless when I tried to run 
mpirun -np 4 $HOME/main/pw.x <PWSCF.in >PWSCF.out 
 directly from command line everything was OK.

It is clear that there was an error reading an input
file and I guess that something is wrong with 
"cat  > PWSCF.in <<EOF" and shell environment (in a
script I used it is "ksh"). 

Unfortunately, I have no experience working on
ORIGIN2000 and would be happy receiving your hints to
fix this error.
Regards,
Eyvaz.

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From giannozz at nest.sns.it  Mon Jan 20 22:44:30 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 20 Jan 2003 22:44:30 +0100
Subject: [Pw_forum] Error running on ORIGIN2000
In-Reply-To: <20030120164410.12319.qmail@web80305.mail.yahoo.com>
References: <20030120164410.12319.qmail@web80305.mail.yahoo.com>
Message-ID: <200301202244.30444.giannozz@nest.sns.it>

Hi

>     from readin : error #      4003
>     reading title or crystal

this typically means that you are reading from an empty
or nonexistent file. It looks like a problem of your script.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19


From eyvaz_isaev at yahoo.com  Tue Jan 21 10:38:54 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 21 Jan 2003 01:38:54 -0800 (PST)
Subject: [Pw_forum] Error running on ORIGIN2000
In-Reply-To: <200301202244.30444.giannozz@nest.sns.it>
Message-ID: <20030121093854.30838.qmail@web80304.mail.yahoo.com>

Dear Paolo, 

You are quite right, but a srcipt I used works well on
SP2 and AMD/Athlon computers. I know that sometime the
error is caused by "EOF" or "!", but on ORIGIN it did
not help. I suppose that a shell which is "ksh" on
ORIGIN might be responsible for the error. On
computers where the script works the used shell is
"bash". 

Regards,
Eyvaz.
 
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> Hi
> 
> >     from readin : error #      4003
> >     reading title or crystal
> 
> this typically means that you are reading from an
> empty
> or nonexistent file. It looks like a problem of your
> script.
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417,
> 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via
> della Faggiola 19
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From francesco.antoniella at aquila.infn.it  Tue Jan 21 14:30:51 2003
From: francesco.antoniella at aquila.infn.it (antonief)
Date: Tue, 21 Jan 2003 14:30:51 +0100 (CET)
Subject: [Pw_forum] Error running on ORIGIN2000
In-Reply-To: <20030121093854.30838.qmail@web80304.mail.yahoo.com>
Message-ID: <Pine.OSF.4.10.10301211430150.452642-100000@kant>

Try putting some space(two maybe) before the &input and &end
in the input file
Francesco




From giuseppe at titus.phy.qub.ac.uk  Thu Jan 23 13:18:33 2003
From: giuseppe at titus.phy.qub.ac.uk (Giuseppe Colizzi)
Date: Thu, 23 Jan 2003 12:18:33 +0000 (GMT)
Subject: [Pw_forum] Constraint
Message-ID: <Pine.LNX.4.44.0301231209510.3047-100000@ruby.asg>

Dear users,
I need to make some total energy calculations using more that one
constraint at the same time. The code contains a subroutine
(constrain.F90) with only one constraint ( a distance in that case).
I would like to write a subroutine for more than one constraint.
Does somebody know if it is something simple to be implemented?

						Thanks in advance for your help
						Giuseppe




From degironc at sissa.it  Wed Jan 29 08:06:17 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 29 Jan 2003 08:06:17 +0100
Subject: [Pw_forum] linmin error#2
References: <3E23E4C2.4040009@fy.chalmers.se>
	 <3E23FCC1.9D785272@sissa.it>
	 <3E241358.6000306@fy.chalmers.se>
	 <3E241785.EE493BC3@sissa.it>
	 <3E2546BC.FB51D2FF@fzu.cz>
	 <3E254A7E.D7E217AC@sissa.it>
	 <3E2556BB.1065B70C@fzu.cz> <3.0.1.32.20030304163839.00cd58c0@mail.fcq.unc.edu.ar>
Message-ID: <3E377D69.5EC2E039@sissa.it>


Patricia Paredes wrote:

> with respect to this message,
> let me see if i'm right:
> ibrav=0
> celldm(1) in atomic units

ok

> then, cell parameters in units of celldm,

right

>
> and...
> ?atomic positions??
> are they in units of celldm or in units of cell vectors??
>

atomic positions are in cartesian coordinates in unit of celldm(1)
unless the ltaucry variable in the namelist is set .true..
In this later case (ltaucry=.true.) atomic positions are given in crystal
coordinates.
x1 x2 x3 means x1*at1 + x2*at2 + x3*at3 where at1,at2,at3 are the
3 fundamental direct lattice vectors.

stefano