Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-02-06 Thread Paolo Giannozzi 
Oh well. Please try the following patch:

diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90
index e6bd283b7..53552c1e3 100644
--- a/PW/src/new_ns.f90
+++ b/PW/src/new_ns.f90
@@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns)
   DO ik = 1, nks

  npw = ngk (ik)
- IF (nks > 1) &
+ IF (nks > 1) THEN
 CALL get_buffer  (evc, nwordwfc, iunwfc, ik)
-
- CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+ END IF
  !
  ! make the projection - FIXME: use ZGEMM or calbec instead
  !


On Tue, Feb 6, 2018 at 5:10 AM, Christoph Wolf 
wrote:

> The following example crashes with 1 k_point but works if you increase the
> kpoints (tested on qe 6.2 with intel compiler)
>
> 
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
>  noncolin=.true., lspinorb=.true.
> starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
> lda_plus_u=.true.
> lda_plus_u_kind=1
> Hubbard_U(2)=2.2
> Hubbard_J(2,2)=1.75
> Hubbard_J(2,1)=0.0
> /
> 
> mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
> /
> ATOMIC_SPECIES
> O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
> Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS (angstrom)
> Fe 0. 0. 0.
> O  0. 0. 1.82000
> K_POINTS (automatic)
>  1 1 1 0 0 0
>
>
> gives:
>
>  iteration #  1 ecut=60.00 Ry beta= 0.70
>  Davidson diagonalization with overlap
>  c_bands:  1 eigenvalues not converged
>  ethr =  1.00E-11,  avg # of iterations = 40.0
>
>  %%%
> %%%
>  Error in routine davcio (13):
>  error while reading from file ".//SOC.hub1"
>  %%%
> %%%
>
> (the file SOC.hub1 is created but has 0 bytes).
>
>
> now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;
>
> Note that the values above are a maybe a bit random as I was just trying
> to figure out where the error comes from!
>
> HTH,
>
> Chris
>
>
>
> On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf  > wrote:
>
>> Dear all,
>>
>> sorry for the late response; the problem seems to be that I have
>> specified only one k-point. The system complains about gamma tricks but not
>> about a single k point (1 1 1 0 0 0), when I double the k points the files
>> are properly written!
>>
>> Thanks for your help!
>>
>> Chris
>>
>> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
>> wolf.christoph@qns.science> wrote:
>>
>>> Dear all,
>>>
>>> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
>>> however the calculation fails after the first iteration of the SCF cycle
>>> with an i/o error and complains about the missing prefix.hub1 file, which
>>> is, indeed, empty; The calculation works without hubbard_U or without
>>> noncolin (only LSDA) but not both.
>>>
>>> Is this not implemented or does the error lie on my side?
>>>
>>> 
>>> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
>>> starting_magnetization(1)=1,occupations="fixed",
>>> nat=2,ntyp=2,tot_charge=0.00,
>>> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
>>> lspinorb=.true.
>>> /
>>>
>>> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>>>
>>> Any help is greatly appreciated!
>>>
>>> Best,
>>> Chris
>>> --
>>> Postdoctoral Researcher
>>> Center for Quantum Nanoscience, Institute for Basic Science
>>> Ewha Womans University, Seoul, South Korea
>>>
>>>
>>
>>
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-02-05 Thread Christoph Wolf 
The following example crashes with 1 k_point but works if you increase the
kpoints (tested on qe 6.2 with intel compiler)


ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
occupations="fixed",
nat=2,ntyp=2,tot_charge=0.00,
 noncolin=.true., lspinorb=.true.
starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
lda_plus_u=.true.
lda_plus_u_kind=1
Hubbard_U(2)=2.2
Hubbard_J(2,2)=1.75
Hubbard_J(2,1)=0.0
/

mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
/
ATOMIC_SPECIES
O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Fe 0. 0. 0.
O  0. 0. 1.82000
K_POINTS (automatic)
 1 1 1 0 0 0


gives:

 iteration #  1 ecut=60.00 Ry beta= 0.70
 Davidson diagonalization with overlap
 c_bands:  1 eigenvalues not converged
 ethr =  1.00E-11,  avg # of iterations = 40.0

 %%
 Error in routine davcio (13):
 error while reading from file ".//SOC.hub1"
 %%

(the file SOC.hub1 is created but has 0 bytes).


now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;

Note that the values above are a maybe a bit random as I was just trying to
figure out where the error comes from!

HTH,

Chris



On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf 
wrote:

> Dear all,
>
> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>
> Thanks for your help!
>
> Chris
>
> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
> wolf.christoph@qns.science> wrote:
>
>> Dear all,
>>
>> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
>> however the calculation fails after the first iteration of the SCF cycle
>> with an i/o error and complains about the missing prefix.hub1 file, which
>> is, indeed, empty; The calculation works without hubbard_U or without
>> noncolin (only LSDA) but not both.
>>
>> Is this not implemented or does the error lie on my side?
>>
>> 
>> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
>> starting_magnetization(1)=1,occupations="fixed",
>> nat=2,ntyp=2,tot_charge=0.00,
>> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
>> lspinorb=.true.
>> /
>>
>> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>>
>> Any help is greatly appreciated!
>>
>> Best,
>> Chris
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-02-04 Thread Paolo Giannozzi 
On Sun, Feb 4, 2018 at 1:00 PM, Christoph Wolf 
wrote:


> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>

could you please provide an example that exhibits such behavior?

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-02-04 Thread Christoph Wolf 
Dear all,

sorry for the late response; the problem seems to be that I have specified
only one k-point. The system complains about gamma tricks but not about a
single k point (1 1 1 0 0 0), when I double the k points the files are
properly written!

Thanks for your help!

Chris

On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf 
wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> 
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-01-25 Thread Paolo Giannozzi 
Is PW/example/example12 working?

On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf  wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> 
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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