Winmostar tutorial Quantum ESPRESSO Spin Polarization V X-Ability Co,. Ltd. 2017/8/8
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1 Winmostar tutorial Quantum ESPRESSO Spin Polarization V7.025 X-Ability Co,. Ltd. 2017/8/8
2 Contents I. SCF calculation II. Bands calculation III. Fermi surface 2
3 Environment setting 1. See Quantum ESPRESSO install manual 2. Via the following URL, download Fe.pbe-nd-rrkjus.UPF and move it into pseudo folder in Quantum ESPERSSO installation directory. Then reopen Winmostar. Click Fe. Click Fe.pbe-nd-rrkjus.UPF. 3
4 1. Click File Open. 2. Open fe.cif in the sample directory. (C: winmos7 samples fe.cif) You can also make the same CIF file using Crystal Builder. See crystal modeling tutorial and apply the following information. To make Fe unit cell Crystal system: Cubic Space group : Im-3m (229) Lattice constants : a= A Asymmetric unit: Fe ( ) I. SCF calculation 3. Click Solid Quantum ESPRESSO Keywords Setup. 4
5 I. SCF calculation 1. Set Output Directory to Create, Preset to SCF. 2. Set K Points to Automatic, (space separated) below. 5
6 I. SCF calculation 1. Click On Advance tab. 2. Under Cutoff Energy, set Wave Function to 30, Charge Density to Set Occupations to Smearing, Smearing to Marzari-Vanderbilt, degauss to
7 I. SCF calculation 1. Click Spin tab. 2. Set Spin to Spin-polarized (2). 3. Set Starting Magnetization of Fe atom to
8 I. SCF calculation 1. On Attributes tab, set Pseudo Potential to pbe-nd-rrkjus.upf. 2. Click Set. If "pbe-nd-rrkjus.upf is not found, follow the instructions in Page 3 to save the pseudo file in pseudo folder. Then click Reload pseudo Files. 8
9 I. SCF calculation 1. Click Solid Quantum ESPRESSO Start Quantum ESPRESSO. 2. Save as fe_scf.pwin. 9
10 II. Bands calculation 1. After the calculation, click Solid Quantum ESPRESSO Keywords Setup. 2. Set Output Directory to Continue, Preset to Bands. 3. On Basic tab, set K Points as shown below. gg 20 H 20 N 20 gg 20 P 0 10
11 II. Bands calculation 1. Click Advance tab. 2. On Cutoff Energy, set Wave Function to 30, Charge Density to Set Occupations to Smearing, Smearing to Marzari-Vanderbilt, degauss to
12 II. Bands calculation 1. On Spin tab, set Spin to Spin-polarized (2). 2. Click Set. 12
13 II. Bands calculation 1. Click Solid Quantum ESPRESSO Start Quantum ESPRESSO. 2. Save as fe_bands.pwin. 13
14 II. Bands calculation 1. Click Solid Quantum ESPRESSO Band Structure. 2. Select the output directory, fe_scf_qe_data, then click OK. 3. Select the output file of SCF calculation, fe_scf.pwout. 14
15 II. Bands calculation 1. Check obtain labels from input file. 2. Select the input file, fe_bands.pwin. 3. Click Draw to draw the band structures of up and down spin. 15
16 III. DOS calculation 1. Click Solid Quantum ESPRESSO Keywords Setup. 2. Set Preset to DOS. 3. On Advance tab, set Wave Function to 30, Charge Density to
17 III. DOS calculation 1. On Spin tab, select Spin to Spin-polarized (2). 2. Click Set. 17
18 III. DOS calculation 1. Click Solid Quantum ESPRESSO Start Quantum ESPRESSO. 2. Save as fe_dos.pwin. 18
19 III. DOS calculation 1. Click Solid Quantum ESPRESSO Band Structure. 2. Select the output directory, fe_scf_qe_data, then click OK. 3. Select the output file of SCF calculation, fe_scf.pwout, then click OK. 19
20 III. DOS calculation Click Draw to draw DOS of up and down spin. 20
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