[Pw_forum] nscf not converging at high doping level
Dear all, I am doing DOS calculations at different doping levels in a 72 atom supercell. At 1% doping, the nscf calculation converges very well but at 2% doping, the calculation stops at the band structure calculation point with no error. Somebody assist, what might be the problem. Attached is the input file. Regards. Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ana2.nscf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Huge esa when H2O background is added
Hi,
I'm using QE-5.1 to do LiCoO2 surface modeling in aqueous condition. I added
H2O as background in relaxation pw.x calculation. However, the structure
couldn't get convergence and the esa (estimated scf accuracy) are huge as
following:
estimated scf accuracy< 58.06563547 Ry estimated scf accuracy
< 45.53440084 Ry estimated scf accuracy< 170.60730387 Ry
estimated scf accuracy< 1.99665060 Ry estimated scf accuracy
< 1.22910197 Ry estimated scf accuracy< 6.96663706 Ry
estimated scf accuracy< 5.03277607 Ry estimated scf accuracy<
1.15153871 Ry estimated scf accuracy< 4.07745354 Ry
estimated scf accuracy< 0.78684128 Ry estimated scf accuracy<
1067.7994 Ry estimated scf accuracy<1026.29146455 Ry
estimated scf accuracy<1037.18484566 Ry estimated scf accuracy<
1056.50019233 Ry estimated scf accuracy<1058.57442299 Ry
estimated scf accuracy<1059.96747709 Ry estimated scf accuracy<
1125.30480321 Ry estimated scf accuracy<1175.02131330 Ry
estimated scf accuracy<1015.64507162 Ry estimated scf accuracy<
4362.77094323 Ry estimated scf accuracy<2422.16259874 Ry
estimated scf accuracy< 296.33753823 Ry estimated scf accuracy<
80.46912372 Ry estimated scf accuracy< 100.42046977 Ry
estimated scf accuracy< 108.34637365 Ry estimated scf accuracy<
62.34104403 Ry
There is no such problem when I just apply vaccum as background. So I think the
structure may not be the source of problem. There might be something wrong in
the parameters controlling H2O background. Here I added the script that I'm
using for relaxation calculation for you to look at. I'm not sure which part
gone wrong. Thank you very much for your help!
Regards,Xu Huang(And this is my script:
#!/bin/tcsh#PBS -l nodes=1:ppn=16#PBS -N licoo2#PBS -q standard_16#PBS -l
walltime=48:00:00#PBS -j oecd /import/c/w/uaxhuang1/LiCoO2_Co_0.5_Li_aq_51
source /etc/profile.d/modules.csh
module purgemodule load pgi/13.4 openmpi-pgi-13.4/1.4.3
setenv PATH /usr/local/pkg/espresso/espresso-5.1/bin:$PATHsetenv
ESPRESSO_PSEUDO /import/u/u1/uaf/uaxhuang1/pwfsetenv ESPRESSO_TMPDIR
$PWD/tempsetenv ESPRESSO_ROOT /usr/local/pkg/espresso/espresso-5.1setenv temp
./temp
### ELECTROSTATIC EMBEDDING PARAMETERS set verbose="0" set environ_thr="1.0"
set environ_type="input" set eps_mode="full"
### PERIODIC BOUNDARY CONDITIONS set assume_isolated="slabz"set epsilon="80"rm
-r $temp/*
echo " running the relax calculation in aq"echo " with $assume_isolated
periodic boundary correction"
cat > LiCoO2.relax.in << EOF&CONTROL calculation = 'relax', prefix =
'LiCoO2', pseudo_dir = '/import/u/u1/uaf/uaxhuang1/pwf/', outdir = './tmp/',
restart_mode = 'from_scratch', verbosity = 'high',/&SYSTEM ibrav = 4,
celldm(1) = 10.778758346, celldm(3) = 6.0, nat = 48, ntyp = 3,
tot_charge = 0, ecutwfc = 40, ecutrho = 320, occupations = 'smearing',
smearing = 'mv', degauss = 0.02, nspin = 1, assume_isolated =
'$assume_isolated',/&ELECTRONS electron_maxstep = 100, diagonalization =
'cg', conv_thr = 1.d-6, mixing_beta = 0.12,/&IONS/ATOMIC_SPECIES Li 1.00
Li.pbe-s-rrkjus_psl.0.2.1.UPF O 1.00 O.pbe-rrkjus.UPF Co 1.00
Co.pbe-nd-rrkjus.UPFATOMIC_POSITIONS {crystal}Li 0.500042167
-0.42425 0.297620529Li 0.42425 0.499957833 0.297620529O
0.334395935 0.165599716 0.335312931O0.832181938 0.167818078
0.334812285O0.332180448 0.667819568 0.334812569O0.834400300
0.665604081 0.335312931Co 0.167464285 0.332535738 0.364086635Co
0.665907921 0.334092095 0.364185341Co 0.165908082 0.834091934
0.364185249Co 0.667464278 0.832535731 0.364086635O -0.000188488
0.000188488 0.393686106O0.500193879 -0.000198269 0.393757442O
0.000198269 0.499806121 0.393757442O0.499810179 0.500189821
0.393686404Li 0.43150 0.166656724 0.432225225Li 0.833324158
0.166675858 0.432221252Li 0.24107 0.75909 0.432221246Li
0.833343292 0.56866 0.432225225O0.19492 0.30748
0.470795212O0.64094 0.35922 0.470795937O0.14167
0.85849 0.470795886O0.69268 0.80524 0.470795212Co
-0.03501 0.03501 0.47899Co 0.52855 -0.03354
0.47642Co 0.03354 0.47145 0.47642Co 0.46334
0.53666 0.47957O0.36976 0.13244 0.529212723O
0.833329769 0.166670247 0.529213198O0.29846 0.70170
0.529213182O0.86772 0.63040 0.529212723Li 0.166675991
0.33
Re: [Pw_forum] Reg: Need of Full relativistic PS for SOC calculations
Dear Carsten Fortmann, Thank you very much for you help. I will go through it and get back to you for further steps. Thanking you . On Mon, Mar 2, 2015 at 3:27 AM, Carsten Fortmann < carsten.fortm...@quantumwise.com> wrote: > have a look at the sg15 database for optimized normconserving vanderbilt > pseudopotentials (onsvpsp) > http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/ > > under elements/ you'll find for each element you want the pseudo in upf > format ready to use in pwscf AND the input file (*.dat) that was used to > make the pseudopotential. these pseudopotentials are scalar > relativistic. to make them fully relativistic, you'll have to run the > same input file > through the onsvpsp code by don hamann. you'll find the oncvpsp code > here: > > http://www.mat-simresearch.com/oncvpsp-3.0.0.tar.gz > > after extracting the archive, and compiling the code (works best on a > linux/unix machine), you'll find the script run_r.sh in the tests > directory. run that script together with the sg15 input file and you'll > get a well optimized fully relativistic pseudopotential. > > hth, carsten > > > On 02/28/2015 07:10 PM, Peram sreenivasa reddy wrote: > > Dear Forum, > > > > I want to do phonon calculations with including Spin orbit coupling. > > > > Is there any possibility to get full relativistic Norm-conserving pseudo > > potentials. > > > > My systems containing Sc, Al, In, Au, Pb, Sn and Pd atoms. > > > > All suggestions are accepted. > > > > Thank you in advance .. > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Carsten Fortmann > Scientific Software Developer > QuantumWise A/S > Lersø Parkalle > 2100 Copenhagen > Denmark > > Phone: +45 699 01 888 > Fax: +45 698 02 801 > skype: carsten.fortmann > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Reg: Need of Full relativistic PS for SOC calculations
have a look at the sg15 database for optimized normconserving vanderbilt pseudopotentials (onsvpsp) http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/ under elements/ you'll find for each element you want the pseudo in upf format ready to use in pwscf AND the input file (*.dat) that was used to make the pseudopotential. these pseudopotentials are scalar relativistic. to make them fully relativistic, you'll have to run the same input file through the onsvpsp code by don hamann. you'll find the oncvpsp code here: http://www.mat-simresearch.com/oncvpsp-3.0.0.tar.gz after extracting the archive, and compiling the code (works best on a linux/unix machine), you'll find the script run_r.sh in the tests directory. run that script together with the sg15 input file and you'll get a well optimized fully relativistic pseudopotential. hth, carsten On 02/28/2015 07:10 PM, Peram sreenivasa reddy wrote: > Dear Forum, > > I want to do phonon calculations with including Spin orbit coupling. > > Is there any possibility to get full relativistic Norm-conserving pseudo > potentials. > > My systems containing Sc, Al, In, Au, Pb, Sn and Pd atoms. > > All suggestions are accepted. > > Thank you in advance .. > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Carsten Fortmann Scientific Software Developer QuantumWise A/S Lersø Parkalle 2100 Copenhagen Denmark Phone: +45 699 01 888 Fax: +45 698 02 801 skype: carsten.fortmann ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Fw: SCF convergence in magnetic system during vc-relax
Pang, when you advise to change mixing steps, are you suggesting to change mixing_ndim or mixing_fixed_ns ? I'm not sure the effect of either one, can you please explain?Turning off spin polarization might get to a different ionic ground state -- I'm starting from a converged ionic ground state and then changing the doping by swapping out one atom per unit cell, so I'm already fairly close to a ground state, and I'm just trying to get the last increment of convergence. Thanks MVKondrin. etot_conv_thr, as I understand it, controls the delta E convergence threshold between ionic steps of a geometry relaxation (i.e. after electron SCF convergence in a given geometry). I'm seeing non-convergence in SCF steps, and I believe conv_thr (&electrons namelist) controls the SCF convergence. A fair question would be, "should I increase conv_thr?" -- to which I'm taking a conservative route and hoping to get good SCF convergence in each ion step. On Sunday, February 22, 2015 6:53 AM, MKondrin wrote: talpha beta wrote: > I'm having lots of trouble getting SCF convergence during a vc-relax > calculation. The first ~30 geometry relaxation steps will converge, > and then at some point, it doesn't reach convergence, and restarting > from there doesn't obtain convergence with a variety of input > parameters. I allow up to 400 steps for convergence; the calculation > gets close to energy convergence in the first ~40 steps and then > oscillates like this: > > > > total energy = -3730.97262054 Ry > total energy = -3730.97260717 Ry > total energy = -3730.97261229 Ry > total energy = -3730.97261830 Ry > total energy = -3730.97258457 Ry > total energy = -3730.97261372 Ry > total energy = -3730.97268144 Ry > total energy = -3730.97262740 Ry > total energy = -3730.97259749 Ry > total energy = -3730.97264306 Ry > total energy = -3730.97263999 Ry > total energy = -3730.97266124 Ry > total energy = -3730.97263072 Ry > total energy = -3730.97261754 Ry > total energy = -3730.97260856 Ry > total energy = -3730.97261221 Ry > total energy = -3730.97282659 Ry > total energy = -3730.97252377 Ry > total energy = -3730.97259997 Ry > total energy = -3730.97261600 Ry > total energy = -3730.97264186 Ry > total energy = -3730.97263070 Ry > total energy = -3730.97260955 Ry > total energy = -3730.97267593 Ry > total energy = -3730.97263180 Ry > total energy = -3730.97259580 Ry > total energy = -3730.97269934 Ry > total energy = -3730.97275706 Ry > total energy = -3730.97245909 Ry > total energy = -3730.97258422 Ry > total energy = -3730.97257852 Ry > total energy = -3730.97255901 Ry > total energy = -3730.97259179 Ry > total energy = -3730.97262199 Ry > total energy = -3730.97259627 Ry > total energy = -3730.97261363 Ry > total energy = -3730.97262780 Ry > total energy = -3730.97273314 Ry > total energy = -3730.97251796 Ry > total energy = -3730.97259430 Ry > total energy = -3730.97258802 Ry > total energy = -3730.97257319 Ry > total energy = -3730.97257817 Ry > total energy = -3730.97254693 Ry > total energy = -3730.97253977 Ry > total energy = -3730.97254394 Ry > total energy = -3730.97254471 Ry > total energy = -3730.97282186 Ry > total energy = -3730.97250548 Ry > total energy = -3730.97248482 Ry > total energy = -3730.97247040 Ry > total energy = -3730.97239243 Ry > total energy = -3730.97226787 Ry > total energy = -3730.97222104 Ry > total energy = -3730.97219271 Ry > total energy = -3730.97222772 Ry > total energy = -3730.97244430 Ry > total energy = -3730.97291917 Ry > total energy = -3730.97279625 Ry > total energy = -3730.97207455 Ry > total energy = -3730.97249466 Ry > total energy = -3730.97247870 Ry > total energy = -3730.97252112 Ry > total energy = -3730.97253986 Ry > total energy = -3730.9
